diff --git "a/train.csv" "b/train.csv" new file mode 100644--- /dev/null +++ "b/train.csv" @@ -0,0 +1,26409 @@ +PubChemID,ChEBI descriptions +25244316,UDP-alpha-D-galactofuranose(2-) is a UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate base of an UDP-alpha-D-galactofuranose. +46931111,"2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose." +743,"Glutaric acid is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It is a conjugate acid of a glutarate(1-) and a glutarate." +6151363,"All-trans-4-oxoretinal is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal." +7344,"Ethyl 2-hydroxypropanoate is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid." +170780,Alstonine(1+) is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine. +9815282,4-hydroxyindole-3-carbaldehyde is a heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite. It is a member of hydroxyindoles and a heteroarenecarbaldehyde. +46878502,"Oxidised coenzyme F420-(gamma-Glu)n polyanion is a polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It has a role as a coenzyme. It is a dialkyl phosphate anion, a carboxylic acid anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-)." +25245416,"1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-) is decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate." +136093829,8-oxo-dGDP(3-) is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP. +54718175,O-orsellinate is a dihydroxybenzoate that is the conjugate base of o-orsellinic acid. It is a conjugate base of an o-orsellinic acid. +25201920,Alpha-D-Galp-(1->3)-alpha-D-GalpNAc is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc. +27210083,"1-(butan-2-ylidene)-2-[4-(4-chlorophenyl)thiazol-2-yl]hydrazine is a member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes." +71627222,"(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA." +68360929,4-O-dimethylallyl-L-tyrosine is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion. +5281266,"Cassaidine is a tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antiseptic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a diol, an enoate ester and a tertiary amino compound. It derives from a hydride of a podocarpane." +31257,Sulfoacetic acid is a carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has a role as an Escherichia coli metabolite. It derives from an acetic acid. It is a conjugate acid of a sulfonatoacetate. +70679237,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide." +91972300,(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid is a C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate. +5283820,"Hyodeoxycholic acid is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a member of 5beta-cholanic acids, a 6alpha,20xi-murideoxycholic acid and a C24-steroid. It derives from a cholic acid. It is a conjugate acid of a hyodeoxycholate." +132282054,"Erucifoline N-oxide is a pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a primary alcohol, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline." +5464366,"Pradimicin C is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a disaccharide derivative, a polyphenol, a secondary alcohol, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine." +121596206,"Salicyluric beta-D-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric beta-D-glucuronide." +6926378,Phenylephrine(1+) is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenylephrine. +53493446,"Fatsicarpain A is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane." +129626670,"(2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate is a steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage metabolite in the estrogen degradation pathway. It has a role as a bacterial metabolite. It is a conjugate base of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid." +450233,"TETA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,8,11-tetraazacyclotetradecane." +11293291,"Rostratin A is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a lactam, a tetrol, an organic disulfide, a bridged compound and a secondary alcohol." +7248,"3,4-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals. It is a dimethylaniline and a primary arylamine." +11507,3-methylhexane is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound. +122198210,1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine. +3083664,"Pulcherriminic acid is a pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has a role as a metabolite. It is a pyrazine N-oxide and a hydroxypyrazine. It is a conjugate acid of a pulcherriminate(2-)." +91855345,[alpha-D-Glcp-(1->6)]6-D-Glcp is a glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is a heptasaccharide and a glucooligosaccharide. +10415411,"Oleoyl danshenxinkun A is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a fatty acid ester, a diterpenoid, a member of phenanthrenes and a member of p-quinones. It derives from an oleic acid." +6971044,5-hydroxy-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-hydroxy-L-tryptophan. +5793932,"3',4'-dihydroxyaurone is a hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxyaurone and a member of catechols. It derives from a 2',3,4-trihydroxy-trans-chalcone." +129320442,"(+)-corvol ether B is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound." +11694896,"3beta,12-dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enone, a carbotricyclic compound, a secondary alcohol, a member of phenols, a diterpenoid and an aromatic ketone." +121513832,"Uracil octosyl acid 5'-phosphate is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a furopyran, a 5-hydroxy monocarboxylic acid, a secondary alcohol, a pyrimidone and a monoalkyl phosphate. It derives from a uridine 5'-monophosphate." +6857593,3-(imidazol-5-yl)lactate is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid. +91828283,"(25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid is a cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 7-oxo steroid, a cholestanoid, an oxysterol, a steroid acid, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oate." +6445562,"Pelitinib is an aminoquinoline, a nitrile, a monocarboxylic acid amide and a member of monochlorobenzenes. It has a role as a protein kinase inhibitor." +7408625,Val-His is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine. +42608345,15-methylhexadecasphing-4-enine is a sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphing-4-enine(1+). +10025733,"12-epi-deoxoscalarin is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, a scalarane sesterterpenoid and an acetate ester. It derives from a 12-epi-scalarin." +8404,"Tetralin is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene." +11976798,"8-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has a role as a metabolite." +54333164,Beta-D-Galp-(1->3)-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol. +71751093,"1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethanol is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is a member of phenylethanolamines, a C-nitro compound, a secondary amino compound, a secondary alcohol and an aromatic ether." +57469,"Imiquimod is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer." +7501,"Styrene is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes." +3025986,"N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide." +86289951,"(R)-3,5-bisphosphonatomevalonate(5-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic acid." +21592366,"Colpol is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether." +4022878,"Sulfacetamide sodium anhydrous is an organic sodium salt that is the monosodium salt of sulfacetamide. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent and an antiinfective agent. It contains a sulfacetamide(1-)." +21704,"Adenine arabinoside is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine." +7048523,5-ammoniolevulinate is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH. It is a tautomer of a 5-aminolevulinic acid. +11966146,(R)-3-hydroxybutanoyl-CoA is the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has a role as a mouse metabolite. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutanoyl-CoA(4-). +11343839,"[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol." +70679055,"15-methylhexadecasphinganine 1-phosphate(1-) is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphinganine 1-phosphate." +10184665,"Vilanterol is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is an ether, a secondary amino compound, a member of benzyl alcohols, a member of phenols and a dichlorobenzene. It is a conjugate base of a vilanterol(1+)." +25245226,8(S)-HPETE(1-) is a HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(S)-HPETE. It is an enantiomer of an 8(R)-HPETE(1-). +9799506,"Xanthohumol B is a member of the class of chalcones that is (2E)-1-(3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one substituted by hydroxy groups at position 3 and 5, a methoxy group at position 7 and geminal methyl groups at position 2. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol and an aromatic ether." +23657843,Primary fluorescent chlorophyll catabolite is a member of bilenes. It derives from a bilene-b. It is a conjugate base of a primary fluorescent chlorophyll catabolite(1-). It is a conjugate acid of a primary fluorescent chlorophyll catabolite(2-). +15938971,"NAD(1-) is an anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NAD(+)." +135398702,"6-lactoyl-5,6,7,8-tetrahydropterin is a secondary alcohol, a secondary alpha-hydroxy ketone and a tetrahydropterin. It has a role as a mouse metabolite and a human metabolite." +18717148,"4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid is a carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has a role as a hapten. It derives from a butyric acid." +9834954,"Leu-Ala-Gly is a tripeptide composed of L-leucine, L-alanine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a glycine." +6950578,"L-m-tyrosine is a hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has a role as a plant metabolite. It is a hydroxyphenylalanine, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of phenols. It is a tautomer of a L-m-tyrosine zwitterion." +446495,Alpha-maltotetraose is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. +11078843,"(-)-dehydrodiconiferyl alcohol is a dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has a role as a plant metabolite. It is an enantiomer of a (+)-dehydrodiconiferyl alcohol." +447865,"Epothilone D is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent." +70678743,"Largamide D is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid." +74688,(5-hydroxyindol-3-yl)acetaldehyde is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde. +2723897,Cholesteryl acetate is a cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has a role as a human metabolite. It is a cholesteryl ester and an acetate ester. +151452,"L-arginine 2-naphthylamide is an L-arginine derivative that is the amide obtained by formal condensation of the carboxy group of L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-arginine derivative." +442360,(-)-alpha-curcumene is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene. +11002245,"(-)-Alstolucine B, (rel)- is an alkaloid, an organic heteropentacyclic compound and a methyl ester. It has a role as a metabolite." +1794425,5-O-cis-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with the 5-hydroxy group of (+)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a cis-caffeic acid and a (+)-quinic acid. +441109,DTDP-beta-L-mycarose is a dTDP-sugar having beta-L-mycarose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-L-mycarose(2-). +20287,Sulfisoxazole diolamine is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It contains a sulfisoxazole. +86289077,"Polysorbate 20 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group. It has a role as a nonionic surfactant. It is a polysorbate and a dodecanoate ester." +52951893,"7-deacetyl-7-benzoylepoxyazadiradione is a limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a benzoate ester, a cyclic terpene ketone, a member of furans, a limonoid, a pentacyclic triterpenoid, a 3-oxo-Delta(1) steroid and an epoxy steroid. It derives from an epoxyazadiradione." +25202871,"Quercetin-7-olate 3,4'-bissulfate(3-) is a flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,4'-bissulfate." +5365880,"Rhodopin is a carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol." +3083619,"Tremuloidin is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl beta-D-glucoside and an aromatic primary alcohol. It derives from a salicin." +86031027,"9,10-epoxy-17-hydroxyoctadecanoic acid is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. It is an epoxy fatty acid, a hydroxyoctadecanoic acid and an (omega-1)-hydroxy fatty acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-17-hydroxyoctadecanoate." +1732,"4-chloro-m-cresol is a hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist. It has a role as a ryanodine receptor agonist, an antimicrobial agent and a disinfectant. It is a hydroxytoluene and a member of monochlorobenzenes." +6438151,"Concanamycin A is a concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. It has a role as an antifungal agent, a metabolite and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is a concanamycin and a carbamate ester." +167852,"Confertin is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent, a plant metabolite and a metabolite. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone and an organic heterotricyclic compound." +735846,"Methyl-3,4,5-trimethoxy cinnamate is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate." +8606,"Captan is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide." +6474310,"3,5-di-O-caffeoyl quinic acid is a carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has a role as a metabolite, a hepatoprotective agent and an antineoplastic agent. It is a cyclitol carboxylic acid and a carboxylic ester. It derives from a (-)-quinic acid and a trans-caffeic acid." +86583450,"(13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate is a hydroxy fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid." +70697771,"Thiomarinol D is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound." +70697871,"3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyloxy]cholest-5-en-22-one is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a cholestanoid and a steroid saponin." +54586932,"Platensimycin A5 methyl ester is a polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a diol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin." +7847,"Acrolein is an enal that is prop-2-ene with an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide." +70680265,"Cimifoetiside B is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a bridged compound, a diol, a disaccharide derivative, an oxacycle, a secondary alcohol, a tertiary alcohol and a triterpenoid saponin. It derives from a cimigenol. It derives from a hydride of a cycloartane." +25102,"Norsolorinic acid is a polyketide that is anthraquinone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone. It is a conjugate acid of a norsolorinate(1-)." +44597235,"Homoplatensimide A methyl ester is a carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, an enamide, a methyl ester, a primary carboxamide and a secondary carboxamide. It derives from a homoplatensimide A." +102330427,Presqualene monophosphate is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate. +24778859,"1-octadecanoyl-2-[(8Z,10Z,12Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid." +7251181,Jasmonate(1-) is a 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a jasmonic acid. +9543653,"(2E,4E,8E,10E)-dodecatetraenedioic acid is a dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer). It has a role as a metabolite." +10436,Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene. +198106,Ent-diltiazem hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has a role as a potassium channel blocker. It contains an ent-diltiazem(1+). It is an enantiomer of a diltiazem hydrochloride. +44263867,D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative and a glucosamine oligosaccharide. +53262305,Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2Glc branched dodecasaccharide alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +25201489,Kaempferide(1-) is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is a conjugate base of a kaempferide. +3035040,Epi-progoitrin is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of an epi-progoitrin(1-). +659759,"N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member of pyridines." +131708330,"HP_dp06_0003 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate." +8763,Tripropionin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester. +136666737,4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. +33635,"7-methyloctanoic acid is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid." +91828295,"(3S,5Z)-3-hydroxytetradec-5-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,5Z)-3-hydroxytetradec-5-enoic acid. It is a (R)-3-hydroxyacyl-CoA, a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-)." +9543202,Cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate. +91819876,Glutathione S-sulfinate(2-) is a peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a glutathione S-sulfinate. +52929549,1-oleoyl-2-stearoyl-sn-glycero-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-). +72193726,Cyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohex-1-ene-1-carbonyl-CoA. +91845440,Alpha-D-Galp-(1->2)-D-mannitol is a disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside It derives from a D-mannitol. +71627307,"Trans-2-docosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-docosenoyl-CoA(4-)." +440038,"9-O-acetylneuraminic acid is the acetate ester of the primary hydroxy group of neuraminic acid. It is an acetate ester and a member of neuraminic acids. It derives from a keto-neuraminic acid and a 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid." +8643,"9-aminoacridine hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+)." +5283572,"N-hexadecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid." +4117,"Methoxyphenamine is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent." +91828299,"(2E,7Z)-hexadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,7Z)-hexadecadienoyl-CoA." +16722115,"Cob(I)yrinic acid a,c diamide is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-)." +99281,Glycyl-4-aminobutyric Acid is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid. +86583373,"5'-GUUUGGCGACGUCCCACAUGAGCC-3' RNA fragment is an RNA fragment comprised of seven guanosine, five uridine, eight cytidine and four adenosine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C. It has a role as an epitope." +25246410,S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine. +1285955,"FPR A14 is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone." +52929555,"1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a conjugate acid of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-)." +7043903,L-homoserine lactone(1+) is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of a L-homoserine lactone. +71581108,"Alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol." +5881,"Dehydroepiandrosterone is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3beta-hydroxy-Delta(5)-steroid." +130628,D-glucuronic acid 3-sulfate is a monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid. +135398748,"Penciclovir is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine." +121232679,"H2N-NLFQVVHNSYNRPAYSP-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-Rhap-(1->3)-beta-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}-G-NH2 is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the amino group at C-1 of a 54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-ylamino chain, to the -NH- groups at positions 3, 14, 25, 36 and 47 of which are also linked alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide units via 5-(ethylsulfinyl)pentanoyl chains." +10008440,"4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside is an anthraquinone that is knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a beta-D-glucoside, a polyphenol, a methyl ketone, an aromatic ketone and a dihydroxyanthraquinone. It derives from a knipholone." +9543186,"Cyclohexa-1,5-diene-1-carbonyl-CoA is a 2-enoyl-CoA. It derives from a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-)." +21903368,Ethylammonium acetate is an organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine. It contains an ethylaminium and an acetate. +79066,3-methyluracil is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil. +25244798,4-hydroxy-3-all-trans-heptaprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate. +16230,Amiloride hydrochloride is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+). +10532551,"TMC-95B is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol." +545590,1-iodo-2-methylundecane is an iodoalkane that is undecane substituted by an iodo group at position 1 and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +102102474,"Andrastin E is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-)." +3010818,"Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes." +91820117,"Resolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin E1." +5359039,"Arthothelin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthones, a polyphenol and an organochlorine compound." +6438157,"Trans-2-icosenoic acid is an icosenoic acid in which the double bond is at the 2-3 position and has E configuration. It is an icosenoic acid and an alpha,beta-unsaturated monocarboxylic acid." +786265,"4-nitrophenyl phthalimidoacetate is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. It is a C-nitro compound, a carboxylic ester and a member of phthalimides. It derives from a 4-nitrophenol, a glycine and a phthalimide." +92831,Ethyl (2S)-lactate is the (2S)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of an ethyl (2R)-lactate. +91692,"Pencycuron is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It derives from an aniline." +10903924,"Burchellin is a neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has a role as a plant metabolite, a trypanocidal drug and an antifeedant. It is a neolignan, a member of 1-benzofurans, an olefinic compound, a ring assembly, a cyclic ketone, an enol ether, an enone and a member of benzodioxoles." +75795,Hydroxymethylphosphonic acid is a phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has a role as an EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. It is a member of phosphonic acids and a one-carbon compound. It derives from a phosphonic acid. It is a conjugate acid of a hydroxymethylphosphonate(1-). +6564,"Rac-1,2-dichloropropane is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane." +6366,"1,1-dichloroethene is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite." +135398586,"5,6,7,8-tetrahydrosarcinapterin(4-) is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,6,7,8-tetrahydrosarcinapterin." +44569353,"9-hydroxy hedychenone is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes." +121225519,"2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP." +637566,"Geraniol is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol." +5282361,4-hydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has a role as a plant metabolite and an antihypertensive agent. It is a member of chalcones and a member of phenols. It derives from a trans-chalcone. +132282067,Oscr#18-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is a conjugate base of an oscr#18-CoA. +45028334,Sulfadiazine hydroxylamine is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide. +86289926,"Ridaforolimus is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam and a cyclic acetal. It derives from a member of sirolimus." +440214,Guanidinoethyl methyl phosphate is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is a tautomer of a guanidinoethyl methyl phosphate zwitterion. +25164044,"C7-indocyanine is a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a C7-indocyanine cation." +9817511,"BODIPY FL is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene." +119058203,"Eoxin A4(1-) is a polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an EpETE(1-), a long-chain fatty acid anion and a leukotriene anion. It is a conjugate base of an eoxin A4." +156418,Cinacalcet hydrochloride is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet. +24726,"(E)-1,3-dichloropropene is a 1,3-dichloropropene with a (E)-configuration. It has a role as a fumigant. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene." +11966176,2-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid. +25245156,2-oxohex-3-enedioate is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate base of a 2-oxohex-3-enedioic acid. +44159515,"7-hydroxy-2-oxindole-3-acetic acid beta-D-glucoside is a member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a member of oxindoles and a monosaccharide derivative. It derives from a 2-oxindole-3-acetic acid." +24817,Zirconium tetrachloride is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride. +188287,"Gentisyl alcohol is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It derives from a benzyl alcohol and a hydroquinone." +72715789,"Demethyllactenocin(1+) is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a demethyllactenocin." +25229594,"To-Pro-3(2+) is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion." +8982,Nafcillin is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-). +6990,"2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone." +70095,"Octadecanedioic acid is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion." +52921586,L-homocysteinyl-N(6)-acetyl-L-lysine is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine. +70697970,Zorbamycin is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite. +86289419,Cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-) is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}. +70698096,"Rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle." +24778728,1-hexadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid. +72193803,"(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA." +90657759,"Protodeoxyviolaceinate is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a protodeoxyviolaceinic acid." +139036275,"6-chloropyridine-2,3,5-triol is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine." +12432070,"2,4,5-trinitrobenzenesulfonic acid is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has a role as a hapten. It is an arenesulfonic acid and a C-nitro compound." +1812,"5-deoxyglyasperin F is a hydroxyisoflavanone that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a polyphenol and a hydroxyisoflavanone." +3080560,"7,12-dioxolithocholic acid is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate." +52940144,"22-oxodocosanoate is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an omega-oxo fatty acid anion and an aldehydic acid anion. It is a conjugate base of a 22-oxodocosanoic acid." +13174,Sec-butyl butyrate is a butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has a role as a metabolite. It derives from a butan-2-ol. +6918554,"Indacaterol is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a quinolone, a monohydroxyquinoline, a member of indanes, a secondary alcohol and a secondary amino compound. It is a conjugate base of an indacaterol(1+)." +42626443,"Cob(II)yrinic acid is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-corrinoid heptacarboxylic acid and a cobyrinic acid. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a cob(II)yrinate(6-)." +624123,"1-((4-hydroxy-5-iodo-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid." +56833962,"Yadanziolide T is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a delta-lactone, an enone, a pentol, an organic heterotetracyclic compound, a quassinoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane." +71768078,"5'-d[CTGCCTTCAG]-3' is a single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide loop (CCTT) with a stem of three base-pairs, C-G, T-A and G-C." +46906084,Beta-D-GalNAc-(1->4)-D-Gal is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative. +6336615,"Tellurium-125 atom is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2." +126456449,"Alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-alpha-D-GlcN6PEtn-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 25 lipopolysaccharide (LPS) core region." +10439250,Jacarelhyperol B is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as a plant metabolite. It is a member of pyranoxanthones and a polyphenol. +72715792,Beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a tetrasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear trisaccharide unit. It contains a beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group. +44558887,"1-oleoyl-2-linolenoyl-PAP is a carboxylic ester that is a modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from an oleic acid, a PAP and an alpha-linolenic acid." +29393,"Oryzalin is a sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has a role as a herbicide, an agrochemical and an antimitotic. It is a sulfonamide, a C-nitro compound, an aromatic amine and a tertiary amino compound." +91825723,(Z)-4-hydroxy-3-methoxycinnamoylagmatine is a 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. It derives from a cis-ferulic acid. +2725,"Chlorphenamine is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has a role as a H1-receptor antagonist, an antipruritic drug, a histamine antagonist, a serotonin uptake inhibitor, an antidepressant and an anti-allergic agent. It is a tertiary amino compound, a member of monochlorobenzenes and a member of pyridines." +121596246,"1-(2-aminophenyl)decane-1,3-dione is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is a beta-diketone, an aromatic ketone and a substituted aniline." +44233475,"Platensimycin A1 methyl ester is a polycyclic cage that is the methyl ester derivative of platensimycin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platensimycin A1." +25228712,1-O-(6-deoxy-6-benzamido-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine. +57517139,Mitoguazone(2+) is a guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of a mitoguazone. +23250405,DTDP-beta-L-daunosamine is a dTDP-sugar having beta-L-daunosamine as the sugar component. It has a role as a bacterial metabolite. It derives from a daunosamine. It is a conjugate acid of a dTDP-beta-L-daunosamine(1-). +121225515,"2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 2'-deoxycytosine 5'-monophosphate." +119560,"5'-hydroxyomeprazole is a sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a member of pyridines, a sulfoxide and an aromatic ether. It derives from an omeprazole." +5282154,"Laricitrin is a monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has a role as a metabolite. It is a pentahydroxyflavone, a monomethoxyflavone, a member of 3'-methoxyflavones and a 5'-hydroxy-3'-methoxyflavone. It derives from a myricetin. It is a conjugate acid of a laricitrin(1-)." +25960,"Sodium selenate is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate." +11714234,"Pentoxazone is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-chloro-5-(cyclopentyloxy)-2-fluorophenyl group, and at position 5 by an isopropylidene group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control weeds in rice. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and an oxazolidinone." +54686904,"Tigecycline is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate base of a tigecycline(1+)." +4635684,"3,4-didehydro-N(4)-deethylbrinzolamide is a sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. It derives from a brinzolamide." +16084218,"Diclofenac beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It derives from a diclofenac." +638124,3-chloroacrylic acid is a chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. It is a chlorocarboxylic acid and a monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 3-chloroacrylate. +10429220,"3,3''-dihydroxyterphenyllin is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin." +86289369,7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. +71745056,"Angiotensin (1-9) is a nine amino acid peptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It is a anti-cardiac hypertrophy agent. It has a role as a human metabolite, a rat metabolite, an antihypertensive agent and a cardioprotective agent. It is a tautomer of an angiotensin (1-9) dizwitterion." +441212,3'-dehydro-ATP is a ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. It is a ribonucleotide and a secondary alpha-hydroxy ketone. It derives from an ATP. +69505,"3,4,5-trimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5. It has a role as a plant metabolite. It is a member of phenols and a member of methoxybenzenes." +14389182,Chondroitin D-glucuronate is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin D-glucuronate anion. +443650,Delphinidin 3-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside betaine. +86289600,"5'-d[CCGTCCATAATCACTCGC]-3' is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C." +91486,"Sphinganine is a 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, a human metabolite and a mouse metabolite. It is a conjugate base of a sphinganine(1+)." +72551434,"Myricetin 7-O-glucuronide is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative." +7470,P-toluic acid is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate. +65859,"Levodropropizine is a member of the class of N-arylpiperazines that is N-phenylpiperazine in which the amino hydrogen is replaced by a 2,3-dihydroxypropyl group (the S-enantiomer). A peripherally acting antitussive drug that is used as an alternative to opioids. It has a role as an antitussive. It is a N-alkylpiperazine, a N-arylpiperazine and a secondary alcohol." +103814,"6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary allylic alcohol and a member of octahydronaphthalenes." +71365,Penicillin O is a penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. +441680,"Hopane-29-acetate is a hopanoid that is hopane substituted by an acetoxy group at position 29. It has a role as a plant metabolite. It is a hopanoid, an acetate ester and a pentacyclic triterpenoid." +4475104,"Lombricine is a serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has a role as an animal metabolite. It is a member of guanidines, a serine derivative and an O-phosphoamino acid." +25010746,"3-decaprenyl-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has a role as a human metabolite. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-decaprenyl-4,5-dihydroxybenzoate." +21593552,"Dihydroagarofuran is a eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has a role as a metabolite. It is an organic heterotricyclic compound, a bridged compound, a eudesmane sesquiterpenoid and a cyclic ether." +2374,"2,5-di-tert-butylbenzene-1,4-diol is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5." +5281811,"Tectorigenin is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone." +86287519,(E)-clothianidin is a clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has a role as a neonicotinoid insectide. +101967425,"(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate." +446193,"5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is a triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens. It has a role as an epitope and a dye. It is a triamino-1,3,5-triazine, an aminonaphthalenesulfonic acid and a monoazo compound." +5312861,(R)-3-hydroxyoctanoic acid is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is a 3-hydroxyoctanoic acid and a (3R)-3-hydroxy fatty acid. It is an enantiomer of a (S)-3-hydroxyoctanoic acid. +53359351,"Thunberginol F 7-O-beta-D-glucopyranoside is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of catechols, a monosaccharide derivative, a gamma-lactone and an isobenzofuranone. It derives from a thunberginol F." +3180,Dyclonine is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone. +20325160,"Furan-2,5-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a furancarboxylate. It is a conjugate base of a furan-2,5-dicarboxylic acid." +72551467,"(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA." +54708610,"(5s,8s)-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic hydroxy compound, an enol, a member of tetramic acids and an ether." +25245826,"Ditrans,polycis-polyprenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of any ditrans,polycis-polyprenyl diphosphate; major species at pH 7.3." +19756065,24-methylhexacosan-1-ol is a very long-chain primary fatty alcohol that is hexacosan-1-ol substituted by a methyl group at psotion 24. It derives from a hexacosan-1-ol. +11966312,"(3S)-3-isopropenyl-6-oxoheptanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3S)-3-isopropenyl-6-oxoheptanoic acid." +53262357,"(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." +44112,"1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate is a methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group. It is a methylindole, a secondary amino compound, an aromatic ether and a benzoate ester." +4076,"Mescaline is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound." +5281944,8-geranylchrysin is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 8. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin. +91825698,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc-(1->2)-alpha-D-Manp is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It is an amino pentasaccharide and a glucosamine oligosaccharide." +25201972,"2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-) is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin." +3853591,"3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3,4-dicarboxy-3-hydroxybutanoate." +5284209,"5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +6928500,"N-acetyl-D-phenylalaninate is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-phenylalanine. It is an enantiomer of a N-acetyl-L-phenylalaninate." +91643,9-hydroxyellipticine is a organic heterotetracyclic compound that is ellipticine in which the hydrogen at position 9 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound. +5282033,"Neomethymycin is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic and a monosaccharide derivative. It is a conjugate base of a neomethymycin(1+)." +163659,"Mithramycin is a carbohydrate-containing antibiotic, an anthracycline antibiotic, an aureolic acid and a secondary alpha-hydroxy ketone. It has a role as an antineoplastic agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a metabolite." +443223,"D-glycero-D-manno-heptose 1,7-bisphosphate is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1,7-bisphosphate(4-)." +136084725,Ethyl-ITP is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. It derives from an ethanol and an ITP. +70697723,Betulin di(3-carboxybutanoate) is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin. +1628057,"DMP-PYT is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline." +91828239,"Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is an amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues connected in sequence by (1->3) linkages. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +122198269,"Azanigerone A is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide." +11193972,"4'-methyl-2,2'-bipyridine-4-carboxaldehyde is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is a member of bipyridines and an arenecarbaldehyde." +7439,"Carvone is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent." +11598012,"Ganoderone C is a tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a diketone, a primary alcohol, a tetracyclic triterpenoid and an epoxide. It derives from a hydride of a lanostane." +57339187,"6,8-dimethyl-6,7-didehydroergolin-6-ium is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline." +53355800,"(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-cinnamoyloxylathyra-6,12-diene-3,15-diol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester, a lathyrane diterpenoid and a tertiary alpha-hydroxy ketone." +114977,Sapintoxin D is a phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. It has a role as a metabolite and a fluorescent probe. It is a phorbol ester and a tertiary alpha-hydroxy ketone. +23266161,"17alpha-hydroxywithanolide D is a withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 20-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 17alpha-hydroxy steroid and an epoxy steroid. It derives from a withanolide D." +16524,"Pyronin B is an organic chloride salt having 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium as the cation. Depending on the mode of manufacture, pyronin B also exists in the form of an FeCl3 complex. It has a role as a histological dye. It is an organic chloride salt and an iminium salt. It contains a pyronin B(1+)." +71552,"Heptadecanal is a long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has a role as a plant metabolite and a coral metabolite. It is a long-chain fatty aldehyde, a 2,3-saturated fatty aldehyde and a saturated fatty aldehyde." +9964843,"5-bromo-4-chloro-3-hydroxyindole is a member of the class of hydroxyindoles that is indoxyl carrying additional chloro and bromo substituents at positions 4 and 5 respectively. It has a role as a chromogenic compound. It is a bromoindole, a member of hydroxyindoles, a chloroindole and a heteroaryl hydroxy compound. It derives from an indoxyl." +24867730,"Mitorubrin is an azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is an azaphilone and a beta-diketone." +5280520,2'-hydroxydaidzein is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'. It has a role as an anti-inflammatory agent. It derives from a daidzein. It is a conjugate acid of a 2'-hydroxydaidzein(1-). +4342083,"3,4-dicarboxy-3-hydroxybutanoate is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 3-carboxy-3-hydroxypentanedioate and a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate." +53262392,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide." +5327,"Sulfamethazine is a sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a carcinogenic agent, a ligand, an antibacterial drug, an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide." +70698136,"1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone." +441099,"DTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-)." +12309360,"Tabernaemontanine is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heterotetracyclic compound and an alkaloid ester." +1366,1-amino-1-cyclohexanecarboxylic acid is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It derives from a cyclohexanecarboxylic acid. +71448905,"(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-)." +86289824,"Bhas#30 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#30 and a (3R,16R)-3,16-dihydroxymargaric acid. It is a conjugate acid of a bhas#30(1-)." +155,5-ureidoimidazole-4-carboxylic acid is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas. +23724748,N(6)-(dimethylallyl)adenosine 5'-triphosphate is a purine ribonucleoside 5'-diphosphate that is ATP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-triphosphate(4-). +124079389,Alanine-d7 is a deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium. It is a deuterated compound and an alanine. +71464662,"Glu-Ile-Phe is a tripeptide composed of L-glutamic acid, L-isoleucine and L-phenylalanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-phenylalanine." +579061,"4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid is a 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. It is a monohydroxypyridine, a 4-oxo monocarboxylic acid and an aromatic ketone. It derives from a succinic acid. It is a conjugate acid of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate." +70410,Leu-Tyr is a dipeptide formed from L-leucine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-leucine and a L-tyrosine. +439824,O-octanoyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is an O-octanoylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-octanoyl-L-carnitine. +44178664,"Brevipolide A is a pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of phenols, a member of cyclopropanes, a cinnamate ester and a member of 2-pyranones. It derives from a trans-4-coumaric acid." +10230777,Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. +82267,Sulfamide is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms. +51351707,"N(omega),N'(omega)-dimethyl-L-arginine zwitterion is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine." +11470243,"Nocardione A is a naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has a role as a metabolite, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an antifungal agent and an antimicrobial agent. It is a naphthofuran, a member of phenols and a member of orthoquinones." +165580,"Paromomycin is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It is an aminoglycoside antibiotic and an amino cyclitol glycoside. It derives from a streptamine." +119569,Pramipexole hydrochloride anhydrous is a hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+). +16559,"Lenacil is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical." +102274564,"Methyl 4,6-di-O-acetyl-beta-D-galactoside is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is a monosaccharide derivative, a beta-D-galactoside and an O-acyl carbohydrate." +440772,Glutathionylspermidine is the spermidine amide of glutathione. It has a role as an Escherichia coli metabolite. It derives from a spermidine. It is a conjugate base of a glutathionylspermidinium(2+). +129011103,"4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxy-17beta-estradiol. It is a conjugate acid of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)." +70678917,"[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate." +86289269,"(2E,9Z)-hexadecadienoyl-CoA is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,9Z)-hexadecadienoyl-CoA(4-)." +56991460,"Asn-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. It is a dipeptide, a primary carboxamide, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-asparagine and a L-isoleucine." +56833465,"Longirostrerone D is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound and an enone." +91972244,"N-acetyl-L-methionine sulfoximine is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-methionine derivative, a N-acyl-L-alpha-amino acid and a sulfoximide. It is a conjugate acid of a N-acetyl-L-methionine sulfoximine(1-)." +138911119,(-)-(R)-19-O-acetyltabersonine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. +131708324,"HP_dp08_0004 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +6999973,N-benzoyl-L-arginine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide. It is an enantiomer of a N-benzoyl-D-arginine 2-naphthylamide. +71581250,"(9Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,11E)-octadecadienoic acid. It derives from a 9-cis,11-trans-octadecadienoic acid. It is a conjugate acid of a (9Z,11E)-octadecadienoyl-CoA(4-)." +3654103,"3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+)." +21604864,Alpha-D-glucose 6-phosphate(2-) is a D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-glucose 6-phosphate. +44558863,"Gemcitabine hydrochloride is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine." +53493850,"Nigerapyrone H is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as a metabolite and an Aspergillus metabolite." +126456472,"(4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate." +91666343,Cis-sesquisabinene hydrate is a sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid and a tertiary alcohol. +136041721,8-chloro-2'-deoxyguanosine is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound. +24778989,"1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid." +5460975,"Alaninate is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of an alanine." +92136113,"N-[(Z)-dodec-2-enoyl]morpholine is a fatty amide resulting from the formal condensation of (Z)-dodec-2-enoic acid with the nitrogen of morpholine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a morpholine." +440650,D-glucuronic acid 1-phosphate is a uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. It derives from a D-glucuronic acid. It is a conjugate acid of a D-glucuronate 1-phosphate. +3277600,"1-(1-methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of indoles and a member of 1,2-thiazoles." +121232682,"Novclobiocin 109 is a hydroxycoumarin antibiotic with formula C34H35ClN2O11, that is produced by Streptomyces roseochromogenes It has a role as an antimicrobial agent and a bacterial metabolite. It is a hexoside, a hydroxycoumarin, a monosaccharide derivative, a member of benzamides, an organochlorine compound, a member of pyrroles, an ether and a member of phenols." +440484,3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-). +71581038,"(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-3-oxoicosatrienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-)." +101953438,"(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl taurine is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a monocarboxylic acid amide and an organosulfonic acid. It derives from a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and a taurine." +86289109,"(8E,10S)-10-hydroperoxy-8-octadecenoate is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, an unsaturated fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of an (8E,10S)-10-hydroperoxy-8-octadecenoic acid." +25805,N-methyl-N-pentylnitrosamine is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent. +11636,Heptacosane is a straight-chain alkane with 27 carbon atoms. It has a role as a volatile oil component and a plant metabolite. +16078,"Delta(9)-tetrahydrocannabinol is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has a role as a metabolite, a non-narcotic analgesic, a hallucinogen, a cannabinoid receptor agonist and an epitope. It is a diterpenoid, a benzochromene, a polyketide and a phytocannabinoid." +3080705,TuMP is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin. +9803310,"Eburicol is a tetracyclic triterpenoid that is 24,25-dihydrolanosterol carrying an additional methylene substituent at position 24. A natural product found in Taiwanofungus camphoratus. It has a role as a fungal metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a 24,25-dihydrolanosterol." +86700627,"Tyclopyrazoflor is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound." +52921655,"Alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide." +44576012,"Kansuiphorin B is a tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a fatty acid ester, a tetracyclic diterpenoid and a dodecanoate ester. It derives from a 2,3-dimethylbutyric acid, an ingenol, a dodecanoic acid and a hexadecanoic acid." +70680307,"Beta-D-GlcNAc-(1->4)-MDP-Lys(L18) is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide." +28163197,"N-acetylmethionine sulfone(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine sulfone." +21158498,(11S)-11-hydroperoxylinoleate is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)-11-hydroperoxylinoleate. +119058160,"(10aS)-10,10a-dihydrophenazine-1-carboxylic acid is a member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (10aS)-10,10a-dihydrophenazine-1-carboxylate." +44229143,"Cinnamoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cinnamoyl-CoA." +6398633,D-selenocysteinate(1-) is a selenocysteinate(1-). It is a conjugate base of a D-selenocysteine. It is a conjugate acid of a D-selenocysteinate(2-). It is an enantiomer of a L-selenocysteinate(1-). +118796924,"5,20-diHEPE is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. It is an icosanoid, an omega-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, a homoallylic alcohol and a secondary allylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 5,20-diHEPE(1-)." +5461149,"6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosaminide. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion." +71728451,D-glucosaminic acid 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is a conjugate base of a D-glucosaminic acid 6-phosphate. +124049,Glabranin is a dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin. +45270510,"Sch 725432 is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone." +102378704,3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It derives from a malic acid. It is a conjugate acid of a 3-carboxy-3-hydroxypropanoyl-CoA(5-). +46209922,"Cytoglobosin G is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +17109,"Quinomethionate is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an agrochemical. It is a quinoxaline acaricide, a quinoxaline antifungal agent and a dithioloquinoxaline." +71668305,"1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-)." +71581228,N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +70698992,N-[(13Z)-docosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. It is a ceramide phosphoethanolamine (36:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an erucic acid. +439191,"3-phospho-D-glyceroyl dihydrogen phosphate is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an acyl monophosphate and a 2,3-bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glyceroyl phosphate(4-)." +91855082,Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp is a branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups. +44255028,"Cytochalasin Z16 is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, a macrocycle, an organic heterotricyclic compound and a cyclic carbonate ester." +4868168,Homocystine zwitterion is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a homocystine. +14456346,(R)-benproperine is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine. +57805591,Esomeprazole(1-) is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole. +10356,"3,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate." +11968470,"Isorhamnetin 4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin." +86290100,"D-galactaro-1,5-lactone(1-) is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone." +5280440,"Tylosin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde, a disaccharide derivative, an enone, a leucomycin, a monosaccharide derivative and a macrolide antibiotic. It derives from a tylactone. It is a conjugate base of a tylosin(1+)." +131953104,"All-trans-16-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-16-hydroxyretinoic acid." +25201902,Delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. +5312887,"2-oxododecanoic acid is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is an oxo fatty acid, a ketone, a 2-oxo monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2-oxododecanoate. It is a tautomer of a 2-hydroxydodec-2-enoic acid." +938,"Nicotinic acid is a pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has a role as an antidote, an antilipemic drug, a vasodilator agent, a metabolite, a B vitamin, an EC 3.5.1.19 (nicotinamidase) inhibitor, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinemonocarboxylic acid and a pyridine alkaloid. It is a conjugate acid of a nicotinate." +23724599,"1'-hydroxytorulene is a carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a torulene." +135885217,"DY-636(1-) is an anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end. It has a role as a fluorochrome." +136630907,"Violaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a violaceinate." +90659897,"(11Z)-18-hydroxyoctadecenoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-18-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-18-hydroxyoctadecenoyl-CoA(4-)." +2826719,"Olivetolic acid is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a monocarboxylic acid, a member of benzoic acids, a member of resorcinols and a polyketide. It derives from an olivetol. It is a conjugate acid of an olivetolate." +136630906,"Violaceinate is a monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a violaceinic acid." +6536347,"Isogeraniol is a homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol, a primary alcohol and a monoterpenoid." +92023628,"Rebaudioside M is a rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than sucrose. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rebaudioside A, a rebaudioside D and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp." +25837663,"Alpha-santalenoic acid is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a (+)-alpha-santalene." +688142,"N-(indole-3-acetyl)-L-leucine is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is a N-acyl-L-amino acid, a L-leucine derivative and a N-(indole-3-acetyl)leucine." +7055551,3-methyl-2-indolate is an indolecarboxylate obtained by deprotonation of the carboxy group of 3-methyl-2-indolic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methyl-2-indolic acid. +7006530,(R)-piperazine-2-carboxamide is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide. +44560613,Schisanlactone A is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone. +10204,"Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid." +11093875,"Dicerandrol C is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol and a member of xanthones." +130,"2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate." +53262368,"(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3." +7707,3-phenylpropanal is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It derives from a benzene. +70122,"1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It derives from a uracil." +137553759,"N(delta)-hydroxy-N(omega)-hydroxy-N(omega)-methyl-L-arginine zwitterion is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-arginine derivative." +123743,"7alpha-hydroxycholest-4-en-3-one is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid." +61783,Sulfur-35 atom is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days. +53481850,1-oleoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid and an oleic acid. +135,4-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate. +21145376,"(2R,3R)-2,3-dihydroxy-3-methylpentanoate is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid." +5282775,(17Z)-hexacosenoic acid is a very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the Z-isomer). It has a role as a human metabolite. It is a conjugate base of a (9Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoate. +5282449,Pibutidine hydrochloride is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pibutidine(1+). +441102,"DTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose." +53484027,"Caerulomycin J is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine." +5288377,Beta-D-GlcpA-(1->3)-beta-D-Galp is a disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is a member of glucuronic acids and a glycosylgalactose. +29927686,Scutellarin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin. +6657,Alpha-aminobutyric acid is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of an alpha-aminobutyrate. +6922965,"(-)-ephedrinium is conjugate acid of (-)-ephedrine. It is a conjugate acid of a (-)-ephedrine. It is an enantiomer of a (1S,2R)-ephedrine(1+)." +70678986,Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. +91861861,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a beta-D-Galp-(1->3)-beta-D-GlcpNAc." +11018161,"Isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite. It is a glycosyloxyflavone, a cinnamate ester, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isorhamnetin and a trans-4-coumaric acid." +7043949,"N-acetyl-L-cysteinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and a human metabolite. It is a conjugate base of a N-acetyl-L-cysteine." +23259920,"Chaetoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone." +25112524,"Kempopeptin A is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and a macrocycle." +11727393,7-demethylmitomycin A is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-). +21884945,Diisopropyl phosphate(1-) is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is a conjugate base of a diisopropyl hydrogen phosphate. +5281256,"Isobutrin is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a beta-D-glucoside, a monosaccharide derivative and a member of phenols. It derives from a trans-chalcone." +53262315,"Alpha-L-Fucp-(1->2) -[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked as shown." +134814697,5-(2-aminoethyl)-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine. +90659812,"Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside consisting of a linear hexasaccharide of N-formyl-alpha-D-perosamine residues linked (1->2) throughout, and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group used to facilitate conjugation to proteins. It is a glycoside, a methyl ester and a hexasaccharide derivative." +52929486,"1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octadecanoic acid. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-)." +53262338,"Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino octasaccharide." +23724518,UDP-3-keto-alpha-D-glucose is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-). +25245251,15-dehydro-prostaglandin E1(1-) is conjugate base of 15-dehydro-prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a 15-dehydro-prostaglandin E1. +6951345,(S)-2-trans-abscisate is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is a conjugate base of a (S)-2-trans-abscisic acid. It is an enantiomer of a (R)-2-trans-abscisate. +50367,"Buprofezin is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis." +23663956,"Valproate semisodium is a mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache. It has a role as an antimanic drug, an anticonvulsant and a GABA agent. It contains a valproic acid and a sodium valproate." +20848947,"12alpha-hydroxy-3-oxochola-4,6-dien-24-oate is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a carboxylic acid anion and a steroid acid anion. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid." +10256384,Bistratamide G is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. +2966,"Debrisoquin is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite." +70680377,N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +6420174,N(5)-sulfo-FADH2 is a flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. It is a member of sulfamic acids and a flavin adenine dinucleotide. It derives from a FADH2. +11966273,"3,4,4-trimethylhepta-2,5-dienoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. It is an unsaturated fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a coenzyme A." +25245586,4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-) is trianion of 4-amino-2-methyl-5-diphosphooxymethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-diphosphooxymethylpyrimidine. +464205,"Tenofovir (anhydrous) is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug metabolite. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a tenofovir(1-)." +86583338,"Bacilysin is a non-ribosomally synthesised dipeptide that consists of L-alanyl and anticapsin units linked by a peptide bond. It has a role as a metabolite. It is a dipeptide, an epoxide, an alicyclic ketone and a peptide antibiotic. It is a tautomer of a bacilysin zwitterion." +67065305,(S)-prasugrel hydrochloride is a hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel hydrochloride. +24755550,"2-phenoxy-6-quinolyl triflate is a member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydroxy group at position 2 has been converted to the corresponding phenyl ether while that at position 6 has been converted to the corresponding triflate ester. It is a member of quinolines and a triflate ester. It contains a triflate group." +54750158,"1,4-dihydroxy-6-naphthoate is a monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 1,4-dihydroxy-6-naphthoic acid." +3082163,1-stearoyl-2-myristoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid. +11870241,Hyodeoxycholate is a bile acid anion that is the conjugate base of hyodeoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a hyodeoxycholic acid. +91865745,"1-tetradecanoyl-2,3-dihexadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadecanoic acid." +5287708,L-aspartic acid 4-semialdehyde betaine is the betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is a tautomer of a L-aspartic 4-semialdehyde. +134692066,"Hapten OTAe is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a phenylalanine derivative. It derives from an ochratoxin A." +69226,"5-formylsalicylic acid is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It derives from a salicylic acid." +439467,1-amino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of a 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-). +119432,"Ammonia-(13)N is a (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has a role as a radioactive imaging agent." +5195771,"3-amino-5-phenylpentane is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group. It is a member of benzenes, a phenylalkylamine and a primary amino compound." +5460730,"Benzene-1,3,5-tricarboxylate(2-) is a tricarboxylic acid dianion. It is a conjugate base of a benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of a benzene-1,3,5-tricarboxylate(3-)." +3017629,"3-methylundecanoic acid is a methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid. It is a conjugate acid of a 3-methylundecanoate." +20849088,Coproporphyrin III(4-) is a cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is a conjugate base of a coproporphyrin III. +131708344,2-hydroxybutanoyl-CoA(4-) is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxybutanoyl-CoA. +3261,"Estazolam is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an anticonvulsant and a GABA modulator. It is a member of triazoles and a triazolobenzodiazepine." +5282258,"(2Z)-3-bromohept-2-enoic acid is a hept-2-enoic acid carrying a bromo- substituent at C-3. It is a monounsaturated fatty acid, a 2-heptenoic acid and a bromo fatty acid. It derives from an (E)-hept-2-enoic acid." +86289313,L-3-oxoalanine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-3-oxoalanine. +75834,P-nitrophenyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a butyrate ester and a C-nitro compound. It derives from a 4-nitrophenol. +114862,"Estra-1,5(10)-diene-3,4,17-trione is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid." +24360,"Camptothecin is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a genotoxin and a plant metabolite. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a quinoline alkaloid." +46878515,3'-O-methyltricetin(1-) is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin. +4488712,3-isopropenyl-6-oxoheptanoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. It derives from a heptanoate. It is a conjugate base of a 3-isopropenyl-6-oxoheptanoic acid. +10398656,"Alpha-cadinol is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes." +91773,"Tebufenozide is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide." +72715782,"Beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages." +25244870,N(6)-hydroxy-L-lysine zwitterion is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a N(6)-hydroxy-L-lysine. +53262282,5-dehydro-4-deoxy-D-glucarate(1-) is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(2-). +6426903,O-valeroylcarnitine is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid. +9898272,"(1R,2S,1'R,2'S)-doxacurium chloride is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride." +307904,"1,5-diaminotetrazole is a member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1H-tetrazole." +6602503,Alpha-D-Galp-(1->6)-alpha-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose. +92136205,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-alpha-D-GalpNAc is a branched amino oligosaccharide that is an undecasaccharide derivative in which two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl pentasaccharide chains are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue at the reducing end. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +51351701,N-carboxy-L-methionine(2-) is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-carboxy-L-methionine. +9840292,4-O-beta-D-glucosyl-trans-4-coumaric acid is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate. +52922058,"N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-L-glutamic acid is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +24796778,Decylsulfamate is an organic sulfamate oxoanion that is the conjugate base of decylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a decylsulfamic acid. +194197,(+)-bornyl diphosphate is a monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (+)-borneol. It is a conjugate acid of a (+)-bornyl diphosphate(3-). It is an enantiomer of a (-)-bornyl diphosphate. +5259869,Hydrogensquarate is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate. +56927940,2beta-hydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2. +1712087,"(2S,4R)-rose oxide is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide." +3083630,"Pseudobrucine is a monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a delta-lactam, a hemiaminal, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a brucine." +158005,"3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from an ursodeoxycholic acid. It is a conjugate acid of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate." +21606996,Beta-D-GlcpNAc-(1->2)-beta-D-Glcp is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative. +102571785,"8-HETE(1-) is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of an 8-HETE." +151066,"3-hydroxy-3-methyloxindole is a methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. It is a methylindole, a member of oxindoles and a member of hydroxyindoles." +131953108,"All-trans-4,18-dihydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 18. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,18-dihydroxyretinoate." +86289375,Mugineate(1-) is a tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mugineic acid. It is a conjugate acid of a mugineate(2-). +5464391,"Pradimicin B is a member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a polyphenol, a secondary alcohol, a monosaccharide derivative, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine." +91825699,"Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide." +160663,3-ureidoisobutyric acid is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-). +21941690,3-oxocyclopentanecarbonitrile is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone and an aliphatic nitrile. +37193,"Difenoxin hydrochloride is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin." +72193647,"Malvidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a cis-4-coumaric acid and a malvidin." +441350,"Alpha-methyl-L-tyrosine is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma. It has a role as an antihypertensive agent and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid." +11186921,"4,6,3',4'-tetramethoxyaurone is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin." +86289099,"2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid." +1349907,Methimazole is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug. +101623311,"1-palmitoyl-2-linoleoyl-3-oleoyl-sn-glycerol is a triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has a role as a Caenorhabditis elegans metabolite and a mouse metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 52:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol." +11725572,"19-hydroxyleukotriene B4 is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 19-hydroxyleukotriene B4(1-)." +8361,"Phenyl salicylate is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member of phenols and a member of salicylates. It derives from a salicylic acid." +24785538,"BMS-754807 is a pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolotriazine, a member of pyrazoles, a member of pyridines and a member of pyrrolidines." +5281693,Robinin is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone and a dihydroxyflavone. It derives from a kaempferol. +72193641,5-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid. +126843501,"L-arabino-1,4-lactone-5-phosphate is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-)." +42607498,1-arachidonoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-O-acyl group is specified as arachidonoyl. It has a role as a metabolite. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycerol 3-phosphate(2-). +3220,"Emodin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, a laxative and a plant metabolite. It derives from an emodin anthrone. It is a conjugate acid of an emodin(1-)." +86289106,Glu-Glu-Gly is a tripeptide composed of two L-glutamic acid and one glycine residues joined in sequence. It has a role as a metabolite. It derives from a L-glutamic acid and a glycine. +70698313,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->3) a fifth alpha-D-mannose. It has a role as an epitope." +7098639,Alpha-D-galactose 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-galactose 1-phosphate. It is an enantiomer of an alpha-L-galactose 1-phosphate(2-). +11966291,Glutaramate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is a conjugate base of a glutaramic acid. +57521647,"Delta(1),Delta(7)-dafachronic acid is a member of the class of dafachronic acids that is (25S)-5alpha-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of dafachronic acids, a 3-oxo-Delta(1) steroid and a 3-oxo Delta(7)-steroid." +40511942,"Acetaminophen O-beta-D-glucosiduronate is a beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an acetaminophen O-beta-D-glucosiduronic acid." +49852424,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a glucosamine oligosaccharide. +139036267,L-Lys-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-aspartic acid and a L-lysine. +124079402,8-geranylesculetin is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. It is a hydroxycoumarin and a monoterpenoid. It derives from an esculetin. +132282536,"(4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate is a hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid." +6557,"Isoprene is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound." +138911136,"Myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. It is a pentahydroxyflavone, a cinnamate ester, a disaccharide derivative and a glycosyloxyflavone. It derives from a myricetin and a trans-4-coumaric acid. It is a conjugate acid of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-)." +10554446,N-stearoylhexadecasphinganine is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). It is a N-acylhexadecasphinganine and a Cer(d34:0). It derives from an octadecanoic acid. +122706019,(2S)-ibuprofenoyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3. +24801862,"N-cyclohexyl-4-(imidazo[1,2-a]pyridin-3-yl)-N-methylpyrimidin-2-amine is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an imidazopyridine and an aminopyrimidine." +263,"Butan-1-ol is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol." +85445,(S)-mecoprop is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop. +9544199,"1-hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-icosenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2." +70678977,Alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-). +50901244,"(S)-1'-methylbutyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a pentan-2-ol." +14029652,2-methylpentadecanal is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal. +91870181,"1-palmitoyl-2-oleoyl-3-stearoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as palmitoyl, oleoyl and stearoyl respectively. It derives from an octadecanoic acid, an oleic acid and a hexadecanoic acid." +90658757,"3,22-dioxochol-4-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,22-dioxochol-4-en-24-oic acid. It is a conjugate acid of a 3,22-dioxochol-4-en-24-oyl-CoA(4-)." +92418,(S)-quizalofop is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is an enantiomer of a quizalofop-P. +11498742,"Pinoxaden acid is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an organic hydroxy compound and a member of benzenes." +11355423,"(Kdo)2-lipid A (E. coli) is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli)." +70697898,"Orbiculin I is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and furoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound. It derives from a 3-furoic acid." +56927893,3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is a carbohydrate acid derivative and an amino disaccharide. +444873,"2,4-dioxopentanedioic acid is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone." +91828227,"Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp." +11877126,Trans-3-hydroxy-L-proline zwitterion is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline. +5354678,"Methyl 4-acetoxy-3-methoxycinnamate is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid." +11966181,(S)-1-pyrroline-5-carboxylate is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate. +17085,"Tricosanoic acid is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate." +53477633,N-purin-6-oyl-epsilon-aminocaproic acid is a purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid. +10416,"Malvalic acid is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid." +70678894,"1-deoxypentalenate is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid." +123907,Lipid X is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a lipid X(2-). +128674,"(7alpha,22R)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid." +5237,Fluoroacetic acid is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate. +86289516,"15-oxolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 15-oxolipoxin A4." +9543869,"1-oleoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid." +13926388,9-hydroperoxy-10E-octadecenoic acid is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate. +9571075,"Cefepime hydrochloride is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+)." +16158172,Ceruletide diethylamine is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide. +86289904,YIIKGVFWDPAC is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite. +56927761,"(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate." +447545,"Neocarzinostatin chromophore is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a monosaccharide derivative, a cyclopentacyclononaoxirene, a D-galactosaminide, a dioxolane and a naphthoate ester." +441709,"Atisine is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol." +91828244,SIS3 free base(1+) is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of a SIS3 free base. +25164055,"BoBo-1(4+) is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation." +1152206,D-kynurenine is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine. +10462091,N-tetracosanoylphytosphingosine is a phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine. +10070991,"Isonymphaeol B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone." +54675776,"Tetracycline is a broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug, a protein synthesis inhibitor and an Escherichia coli metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a tetracycline(1-) and a tetracycline zwitterion." +129626819,"7,12-dioxolithocholate is a cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7,12-dioxolithocholic acid." +25244336,"4-(phosphooxymethyl)-2-furancarboxaldehyde is a member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an arenecarbaldehyde, an organic phosphate and a member of furans. It is a conjugate acid of a 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-)." +442849,"Cichorine is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols." +15559345,"Friedelane is a triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has a role as a metabolite." +9952015,"Laccaridione A is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether." +5282277,"17(R),18(S)-EETeTr is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr." +72551515,"(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-)." +71464692,"Leu-Asn-His is a tripeptide composed of L-leucine, L-asparagine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-histidine." +6603962,"Cis-3,5,3',4'-tetrahydroxystilbene is a stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'. It is a stilbenol and a polyphenol. It derives from a hydride of a cis-stilbene." +656583,"Trilostane is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid and a nitrile." +11535056,"N-Boc-D-4-HO-3,5-Cl2-PhGly-D-4-HO-3,5-I2-PhGly-OMe is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol." +16205318,Sulfinoacetaldehyde is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-). +25201006,Benzyl cetraxate(1+) is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate. +46878373,(6S)-6-hydroxyhyoscyaminium is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of a (6S)-6-hydroxyhyoscyamine. +25053218,"Cladoniamide F is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol, a lactam and a secondary carboxamide." +26077,Beryllium sulfate is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+). +70684,3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate. +5289038,"6-hydro-beta-NADP is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NADP(4-)." +126559185,"6-de(cyclopropylamino)-6-(3-isopropoxyazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +52936986,"Bunodosine 391 is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of indoles, an organobromine compound, a monocarboxylic acid amide and a L-histidine derivative." +11770512,"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a diketone, a dioxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate. It derives from a hydride of a hydrindane." +9548566,2-methylpropanal O-methyloxime is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. It derives from a 2-methylpropanal oxime. +71296215,N-decanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. It derives from a sphingosine and a decanoic acid. It is a conjugate acid of a N-decanoylsphingosine 1-phosphate(2-). +122706207,Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-) is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. +442805,Lotisoflavan is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan. +90488788,Calpastatin peptide Ac 184-210 is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and an EC 3.4.22.53 (calpain-2) inhibitor. +101058964,"Cohibin C is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite." +79686,"10-oxocapric acid is a capric acid derivative carrying an oxo group at position 10. It is an oxo monocarboxylic acid, an aldehydic acid, a medium-chain fatty acid and an omega-oxo fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-oxocaprate." +443142,4-amino-4-deoxychorismic acid is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-). +86290211,"1,2,2'-trilinoleoyl-,1'-monolysocardiolipin is a 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-)." +44224039,Docosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +11503234,"5-O-desmethyldonepezil is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a cyclic ketone, an aromatic ether and a member of guaiacols." +9911508,"Kaempferol 3-O-beta-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose." +11248,"Ferrous carbonate is a carbonate salt in which the counter-ion is iron in the +2 oxidation state. It is a carbonate salt, a one-carbon compound, an iron molecular entity and a carbonate mineral." +139036269,L-Orn-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-aspartic acid. +86289963,"Neothyonidioside is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite and an antifungal agent. It is a lactone, an olefinic compound, an oligosaccharide sulfate, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of a lanostane." +71737844,1-O-(alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine is a glycophytoceramide that consists of phytosphingosine having an alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. +135926564,Futalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine. +442410,"Garbanzol is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones." +269025,N-hydroxypipecolic acid is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid. +139036283,3''-O-propanoyl-ADP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-). +30131,"Dextilidine is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine." +10373263,16-O-acetylgitoxin is a cardenolide glycoside that is the 16-acetate of gitoxin. It is a cardenolide glycoside and an acetate ester. It derives from a gitoxin. +5162682,Dioxo(sulfanyl)molybdenum is a molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group. +12898,"Tolylfluanid is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide." +53239772,"(17Z)-protosta-17(20),24-dien-3beta-ol is a 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). It has a role as a metabolite. It is a 3beta-hydroxy steroid, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a protostane." +25271803,"Flunixin(1-) is a monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a flunixin." +162412,"(-)-phaseollinisoflavan is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite." +822306,"N-methyl-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a tertiary amino compound, a member of piperidines and a member of toluenes." +6857649,"(dioxido)hydroxidodioxidophosphate(.1-) is an inorganic radical anion, a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate acid of a (dioxido)trioxidophosphate(.2-)." +188803,Ac-Asp-Glu is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-). +17358,"Sulfur hexafluoride is a sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has a role as an ultrasound contrast agent and a member of greenhouse gas." +11762505,"4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosin is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a member of rotenones and a tertiary alpha-hydroxy ketone. It derives from a tephrosin." +24891645,"N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether." +5281814,"Wighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone." +53481705,1-[(9Z)-hexadecenyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid. +9799888,"N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic amine and a secondary amino compound." +10017318,"Angelitriol is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol." +443023,"(+)-syringaresinol is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol." +84672,Ethyl green(1+) is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is an iminium ion and a quaternary ammonium ion. +86289539,"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3." +24755545,"2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid is a member of quinolines, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It contains a 2,6-dichlorobenzoyl group. It derives from a rac-lactic acid." +7019935,N-[(2S)-2-ammoniobutanoyl]glycinate is a zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is a tautomer of a N-[(2S)-2-aminobutanoyl]glycine. +439182,"5'-deoxyadenosine is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It derives from an adenosine." +126456467,"(14S)-HDoHE(1-) is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-)." +91666375,CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. +470824,Dehydroisoandrosterone 3-glucuronide is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone. +118797959,"3'-L-glutaminyl-AMP is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +71581125,"N-{alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched undecasaccharide alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine." +54675768,"Coumermycin A1 is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide." +94176,D-erythrose is the D-enantiomer of erythrose. It has a role as a plant metabolite. It is an enantiomer of a L-erythrose. +53518,"Ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and an aromatic ether. It derives from a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid." +52927153,"2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +5280458,Psychosine is a glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has a role as a human metabolite. It derives from a sphing-4-enine and a sphingosine. It is a conjugate base of a psychosine(1+). +70698344,"(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-)." +53262748,"6'-O-desmethylterphenyllin is a para-terphenyl that is the 6'-O-desmethyl deriavtive of terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of resorcinols and a member of guaiacols. It derives from a terphenyllin." +448013,"Epothilone B is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide." +443498,"DTDP-3-dehydro-4,6-dideoxy-D-glucose is a dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose." +5460636,"Hypoiodite is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid." +72551534,"(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA." +76972264,(S)-tosufloxacin tosylate hydrate is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate. +146037371,"3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+) is a primary ammonium ion that is the conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one." +46885917,"Platensin A4 is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a tertiary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin." +72551519,"(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-)." +3294375,"Picolinafen is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes." +101864665,"N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide, a homoallylic alcohol and a primary alcohol. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate." +124343,5-hydroxyimidazole-4-carboxamide is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by an aminocarbonyl group. It has a role as an antineoplastic agent. It is a monocarboxylic acid amide and a hydroxyimidazole. +21756330,Dibunate is a naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid. It has a role as an antitussive. It is a conjugate base of a dibunic acid. +16126783,"Aspirin-triggered resolvin D1 is a member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent, an antiviral agent, an analgesic, a TGFbeta receptor antagonist, a nephroprotective agent, an anti-allergic agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid." +11330035,"Caseargrewiin A is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an organic heterotricyclic compound, an acetate ester, a diterpenoid and a cyclic ether." +10741,"Syringyl alcohol is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols." +52921680,3-hydroxydecanoyl-3-hydroxydecanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxydecanoyl-3-hydroxydecanoic acid. +558024,15-methylhexadecan-1-ol is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0. +90659811,Beta-D-galactosyl-(1<->1')-N-tetracosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +86289256,"1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-)." +91972298,"(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid is a C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid, a hydroxy fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate." +51039177,"Chaetoglocin A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of 2-pyranones and a diol." +9548583,"13-(beta-D-glucosyloxy)docosanoate is a monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. It derives from a behenate. It is a conjugate base of a 13-(beta-D-glucosyloxy)docosanoic acid." +274476,"1,2-campholide is a delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. It has a role as a plant metabolite." +2802,"Clonazepam is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a 1,4-benzodiazepinone and a member of monochlorobenzenes." +139600863,"1-O-[4-O-(2-adamantylethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(2-adamantylethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +65513,Histamine phosphate is a phosphate salt that is the diphosphate salt of histamine. It has a role as a histamine agonist. It contains a histamine. +16197967,"Gln-Tyr-Ile-Lys-Ala-Asn-Ser-Lys-Phe-Ile-Gly-Ile-Thr-Glu-Leu is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages." +2149,Gamma-amino-beta-hydroxybutyric acid is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid zwitterion. +6433194,"Filipin III is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound." +5281677,"Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin." +5082560,N-acetyltryptophanate is a monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has a role as a metabolite. It is a conjugate base of a N-acetyltryptophan. +15661823,"3-C-methylluteolin is a tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is a tetrahydroxyflavone and a 3'-hydroxyflavonoid." +134692042,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue." +134160292,"Beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue." +88994736,"(20S,23,24)-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol." +6773,"2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone." +54681167,Cis-caffeate is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is a conjugate base of a cis-caffeic acid. +45266581,4-aminobutanoyl-CoA(3-) is a triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is a conjugate base of a 4-aminobutanoyl-CoA. +16722114,"Hydrogenobyrinic acid a,c-diamide is a precorrin. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-) and a hydrogenobyrinic acid a,c-diamide(2-)." +644019,"Cannabidiol is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid." +22956467,Pentamidinium(2+) is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine. +6367315,"6alpha-hydroxycholestanol is a sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is a 3beta-hydroxy steroid, a 6alpha-hydroxy steroid, a diol and a sterol." +3080607,"2,4-diaminopteridine-6-carbaldehyde is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde." +90657305,Amikacin(4+) is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin. +6437838,"Piericidin A is a member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase It has a role as a mitochondrial respiratory-chain inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor, an antimicrobial agent and a bacterial metabolite. It is a monohydroxypyridine, a member of methylpyridines, an aromatic ether and a secondary allylic alcohol." +11461162,"Ophioglonin is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organic heterotetracyclic compound." +17060,"Pontamine sky blue 5B (acid form) is a ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, an aminonaphthalenesulfonic acid, an aromatic ether and a ring assembly. It is a conjugate acid of a Pontamine sky blue 5B(4-)." +46906096,Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide. +115355,"Nitisinone is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a member of (trifluoromethyl)benzenes and a mesotrione." +62258,Cathinone is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid. +10349,2-methylbutanedioic acid is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate. +7251182,(+)-7-isojasmonate is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid. +6082,"Methoxamine is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist." +7000,"O-anisidine is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound." +30318,"Osmium tetroxide is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye." +12448,"Rosanilin free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an imine and a substituted aniline. It is a conjugate base of a rosanilin(1+)." +135563658,Gamma-carboxy-L-glutamate(3-) is an L-alpha amino acid anion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is a L-alpha-amino acid anion and a tricarboxylic acid trianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion(2-). +25058084,"Jerantinine C is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, a member of phenols, an organic heteropentacyclic compound and a methyl ester. It derives from a jerantinine A." +441831,"Podecdysone B is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid." +126456442,"4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a polyanionic polymer." +21145021,L-threonate is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid. +11966171,3-hydroxypropanoyl-CoA is a 3-hydroxy fatty acyl-CoA. It has a role as a mouse metabolite. It derives from a propionyl-CoA and a 3-hydroxypropionic acid. It is a conjugate acid of a 3-hydroxypropanoyl-CoA(4-). +71361206,1-palmitylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as palmityl (hexadecyl). It is a conjugate acid of a 1-palmitylglycerone 3-phosphate(2-). +5280654,"Vomifoliol is a fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has a role as a plant metabolite." +101394491,"Sesaminol 2-O-beta-D-gentiobioside is a disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has a role as a plant metabolite. It is a gentiobioside, a disaccharide derivative, a furofuran and a member of benzodioxoles. It derives from a sesaminol." +91858985,Alpha-L-Fucp-(1->6)-D-Galp is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose. +5357331,"1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 2, 3, 4, 6, 3', 4', 5' and 6'. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone." +12444741,"Veratryl glycerol is a trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1. It is a dimethoxybenzene and a triol. It derives from a glycerol." +11212525,"(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid." +23815394,"(-)-lariciresinol is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer). It is a lignan, a member of oxolanes and a member of phenols. It is an enantiomer of a (+)-lariciresinol." +14985,"(+)-alpha-tocopherol is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, a vitamin, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an anticoagulant, an immunomodulator, an antiviral agent, a micronutrient and an algal metabolite. It is an enantiomer of a (-)-alpha-tocopherol." +72193797,"(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA." +50909860,"N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid is a piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It is an amino acid, a piperidinemonocarboxylic acid and a substituted aniline." +99478,O-acetyl-L-serine is an acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester and an acetyl-L-serine. It is a tautomer of an O-acetyl-L-serine zwitterion. +11768891,Methyl beta-D-xylopyranoside is a methyl glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a methyl group. It is a xylose derivative and a methyl glycoside. It derives from a beta-D-xylose. +71311724,"Rac-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester is a racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has a role as a fluorescent probe. It contains a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester and a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester." +90659347,"S-(4-hydroxy-1-oxononan-3-yl)cysteinylglycine is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has a role as a Brassica napus metabolite. It is a dipeptide, a hydroxyaldehyde, an aliphatic sulfide and a secondary alcohol." +141213,"Disulfur dinitride is an inorganic heterocyclic compound with formula N2S(2) and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30℃. It is an inorganic heterocyclic compound, a sulfur molecular entity and a nitride." +443276,"2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole." +10895555,"Dammarenediol-II is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a tertiary alcohol. It derives from a hydride of a dammarane." +3226,"Enflurane is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It derives from a methoxyethane." +135398740,"Ganciclovir is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine." +5282915,18-hydroxyoctadecanoic acid is an omega-hydroxy-long-chain fatty acid that is octadecanoic (stearic) acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It has a role as an apoptosis inducer. It is a hydroxyoctadecanoic acid and an omega-hydroxy-long-chain fatty acid. It is a conjugate acid of a 18-hydroxyoctadecanoate. +5289102,"(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol is an aminodiol that is cyclohexane-1,2-diol substituted at positions 3 and 5 by amino groups (the 1S,2S,3R,5S-diastereomer) It is a diamine and an aminodiol. It is a conjugate base of a (1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol." +855,Lactaldehyde is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a hydroxyaldehyde and a member of propanals. +11483556,"(R)-imazamox is the (R)-enantiomer of 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid. It is a conjugate acid of a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox." +91778,"Chlorfenapyr is a member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has a role as a proinsecticide and a proacaricide. It is an organofluorine acaricide, an organochlorine acaricide, an organochlorine insecticide, an organofluorine insecticide, a member of monochlorobenzenes, a nitrile, a member of pyrroles and a hemiaminal ether. It derives from a tralopyril." +527,Propanal is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals. +5281805,"Pseudobaptigenin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pseudobaptigenin(1-)." +6926438,"N-acetyl-L-alaninate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-alanine." +10047025,"Garciniaxanthone F is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a polyphenol, a cyclic ketone and an organic heterotetracyclic compound." +44566818,"Agigenin is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a 3beta-hydroxy steroid, a 2alpha-hydroxy steroid and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan." +5284596,"Naloxone is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane alkaloid and a tertiary alcohol. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan." +23665591,"Potassium clavulanate is a potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatment of a variety of bacterial infections, where it prevents antibiotic inactivation by microbial lactamases. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and an antimicrobial agent. It contains a clavulanate." +91972193,Galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate is a lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-). +6991974,L-2-aminohexanoic acid zwitterion is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-norleucine. +5098711,N-octanoylglycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octanoylglycine. The conjugate base of N-octanoylglycine; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octanoylglycine. +91861579,"Beta-D-GalpNAc4S-(1->4)-D-GlcNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-D-glucosamine." +91846689,"1-O-glyceryl alpha-D-galactofuranoside is a D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group." +25051133,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has a role as an epitope." +444539,Cinnamic acid is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate. +499861,"4'-O-demethylsordarin is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It is a conjugate acid of a 4'-O-demethylsordarin(1-)." +21582600,"Cardivin C is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol, an enoate ester and a germacranolide." +99289,L-allothreonine is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion. +86289818,"Bhas#18 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#18 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid. It is a conjugate acid of a bhas#18(1-)." +2200,"Antazoline is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines." +11483087,"5,7,3',5'-tetrahydroxyflavanone is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' respectively. It has been isolated from Cyperus teneriffae. It has a role as a plant metabolite. It derives from a flavanone." +57363,"Finasteride is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has a role as an androgen antagonist, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a 3-oxo steroid and a delta-lactam. It derives from a hydride of a 5alpha-androstane." +9543147,"2-oxopent-4-enoate is a 2-oxo monocarboxylic acid anion. It derives from a pent-4-enoate. It is a conjugate base of a 2-oxopent-4-enoic acid. It is a tautomer of a 2-hydroxypenta-2,4-dienoate." +10452362,"7-methoxypraecansone B is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has a role as a metabolite. It is a member of chalcones and an enol ether." +124079409,"2-(5-amino-4-cyano-1H-imidazol-1-yl)-5-(4-methylpiperazin-1-yl)benzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl group. It is an aminoimidazole, a nitrile, a member of benzoic acids, a N-arylpiperazine, a N-methylpiperazine and a primary amino compound." +70789048,Ins-1-P-Cer(d20:0/22:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). +716322,2-fluoro-D-phenylalanine is a 2-fluorophenylalanine that has D-configuration. It is a 2-fluorophenylalanine and a D-phenylalanine derivative. It is an enantiomer of a 2-fluoro-L-phenylalanine. +11302979,"Topramezone is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone." +72886,"L-cysteic acid is the L-enantiomer of cysteic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a cysteic acid, an amino sulfonic acid, a L-alanine derivative, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cysteate(1-)." +70697915,"7-methoxydeoxymorellin is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols and a polycyclic cage. It derives from a morellin." +100437,"Terphenyllin is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has a role as a mycotoxin and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene." +10088963,"Taxiresinol is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols." +77190,Propyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of propanol. It has a role as a metabolite. +55245,"Mifepristone is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane." +25244868,Hydrogenselenophosphate is dianionic form of selenophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a selenophosphoric acid. +134716586,"Cis-heme d hydroxychlorin gamma-spirolactone is a metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone. It is a ferroheme, a gamma-lactone, an azaspiro compound, an oxaspiro compound, a tertiary alcohol, a monocarboxylic acid and a metallochlorin. It derives from a heme d cis-diol. It is a conjugate acid of a cis-heme d hydroxychlorin gamma-spirolactone(1-)." +51039095,"AZD4547 is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrazoles, a N-arylpiperazine and a member of benzamides." +323623,"Amaralin is an azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has a role as a plant metabolite. It is a sesquiterpene lactone and an azulenofuran." +87471701,1-(11Z-icosenoyl)glycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride. +90658065,Beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-) is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate. +6506864,"4,4'-diapolycopen-4-al is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has a role as a bacterial metabolite. It is an enal and an apo carotenoid triterpenoid. It derives from a hydride of a 4,4'-diapolycopene." +82200,2-(2-hydroxyphenyl)ethanol is a phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has a role as a metabolite. It derives from a 2-phenylethanol. +25150859,"DTDP-3-amino-3,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-)." +40473153,Trans-beta-D-glucosyl-2-hydroxycinnamate is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is a conjugate base of a trans-beta-D-glucosyl-2-hydroxycinnamic acid. +135926535,GDP-beta-L-colitose is a GDP-sugar having beta-L-colitose as the sugar fragment. It derives from a colitose. It is a conjugate acid of a GDP-beta-L-colitose(2-). +14605560,"15beta-OH gibberellin A3 is a C19-gibberellin differing from gibberellin A3 in the presence of a beta-OH at C-9 (gibbane numbering) (C-15 gibberellin numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +46878428,Sphinganine(1+) is a cationic sphingoid obtained by protonation of the amino group of sphinganine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a sphinganine. +70680379,N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +91862135,"D-Galp3S-(1->4)-D-Glcp is a disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a disaccharide derivative, a partially-defined glycan and an oligosaccharide sulfate." +17757653,"Tensyuic acid C is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid." +11628804,"3-O-vanillyceanothic acid is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid." +3034112,"7-deacetylgedunin is a limonoid that is the 7-deacetyl derivative of gedunin. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite, an antimalarial and an anti-inflammatory agent. It is an enone, a cyclic terpene ketone, an epoxide, a member of furans, a limonoid, a pentacyclic triterpenoid and a delta-lactone. It derives from a gedunin." +56834381,"Rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether, a macrocycle and a tertiary alcohol." +79023,"Diosphenol is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol." +443446,Gibberellin A14 aldehyde is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-). +135563668,"Alpha-KDN-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-{[8)-alpha-KDN-(2->]n->6}-D-GalpNAc (n = 1--9) is a branched oligosacharide consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain." +56927899,Moxifloxacinium(1+) is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin. +99470,"26-hydroxycholesterol is an oxysterol that is cholesterol substituted at position 26 by a hydroxy group. It has a role as a human metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a 26-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +21145006,L-ribulose 5-phosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-ribulose 5-phosphate. +16723322,"2,3-dihydro-4',4'''-di-O-methylamentoflavone is a biflavonoid that is 2,3-dihydroamentoflavone in which the hydroxy groups at positions 4' and 4'' have been replac ed by methoxy groups. It has been isolated from the leaves of Podocarpus macrophyllus var macrophyllus. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone, a hydroxyflavanone, a methoxyflavanone and a methoxyflavone. It derives from an amentoflavone." +121232647,9-(methylsulfinyl)nonamide is a monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a monocarboxylic acid amide and a sulfoxide. It derives from a nonanoic acid. +131801248,"(4S)-2,3-dehydroleucopelargonidin(1-) is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucopelargonidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucopelargonidin." +638144,Diethyl fumarate is a dieter obtained by the formal condensation of fumaric acid with ethanol. It has a role as a metabolite. It derives from a fumaric acid. +6717,"Lysergic acid is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It derives from a hydride of a 6-methylergoline." +68135,3-formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene. +14298658,10-methyltetradecanoic acid is a branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. It is a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. +5312117,"2,4-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is resorcinol in which a hydrogen para- to one of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol." +2162,"Amlodipine is a fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has a role as an antihypertensive agent, a calcium channel blocker and a vasodilator agent. It is a dihydropyridine, a member of monochlorobenzenes, an ethyl ester, a methyl ester and a primary amino compound." +21669911,"5-O-beta-D-mycaminosyltylactone is a macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a tylactone. It is a conjugate base of a 5-O-beta-D-mycaminosyltylactone(1+)." +91855232,"Beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp is a galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-galactosyl-(1->3)-D-galactose." +2372,"Bevantolol is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug." +44583956,"Globosumone C is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3S,4S)-1,3,4-trihydroxypentan-2-one. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a benzoate ester, a member of resorcinols and a secondary alpha-hydroxy ketone." +10315101,"Ballodiolic acid is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a monocarboxylic acid, a diterpenoid, a diol, a carbobicyclic compound and a member of octahydronaphthalenes." +15953752,"Quercetin 3,7-di-O-alpha-L-rhamnoside is a quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a trihydroxyflavone and a quercetin O-glycoside. It is a conjugate acid of a quercetin 3,7-bis-O-alpha-L-rhamnoside(1-)." +441244,"Silver(1+) sulfadiazinate is a silver salt, a sulfonamidate and a member of pyrimidines. It has a role as an antimicrobial agent and an antibacterial drug. It contains a sulfadiazinate." +14987,Lysergol is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8. +5281855,"Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid." +6947,2-nitrophenol is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate. +5282750,"Octadec-2-enoic acid is an octadecenoic acid with the double bond at position 2. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of an octadec-2-ene." +70678599,"Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-)." +65807,"Bicozamycin is a commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has a role as an antibacterial agent, an antiinfective agent and an antidiarrhoeal drug. It is an azabicycloalkane and a bridged compound." +91850134,"Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Manp is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc." +119454,"Daphnetoxin is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane." +70678711,"Alpha-D-GlcNAc-(1->4)-D-GlcA is a carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an amino disaccharide and a glucosamine oligosaccharide." +15982923,"Methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate is a carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide, a member of monochlorobenzenes and a methyl ester." +41097882,Ibogaine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. It derives from a noribogaine(1+). It is a conjugate acid of an ibogaine. +86290072,"1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)." +86289729,"(11Z)-3-oxohexadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxohexadecenoyl-CoA(4-)." +3068143,"Emetine dihydrochloride is the dihydrochloride salt of emetine. It has a role as an antiprotozoal drug, an antiviral agent, an antineoplastic agent, an antimalarial, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It contains an emetine(2+)." +10932,3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion. +11803170,1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid. +24744754,Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->1)-alpha-D-Glcp is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative. +6582,N-methylacetamide is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide. +56600068,"Rubiarboside G 28-acetate is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a diol, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin and a disaccharide derivative." +52952636,"2''-acetylpaeonoside is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a dihydroxyflavone and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside." +19793107,"3,4-dihydroxymandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid." +104954,"N-hydroxy-PhIP is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. It has a role as a carcinogenic agent, a mutagen, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a rat metabolite and a neurotoxin. It is an imidazopyridine and a hydroxylamine. It derives from a PhIP." +53356312,"(-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran." +4306515,"SC560 is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic ether and a member of monochlorobenzenes." +135566224,Mo(V)-molybdopterin cytosine dinucleotide is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a molybdopterin cytosine dinucleotide and a molybdenum coordination entity. It is a conjugate acid of a Mo(V)-molybdopterin cytosine dinucleotide(2-). +9834298,(R)-dihydrolipoic acid is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid. +46173417,3-oxooctanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxooctanoyl-CoA. +23672150,Callysponginol sulfate A is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It contains a callysponginol sulfate A(1-). +86289121,6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-) is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate. +131801221,1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+) is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. +90659863,3-hydroxy-3-(methylthio)propanoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of a 3-hydroxy-3-(methylthio)propanoyl-CoA(4-). +5200198,Cholesterol sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is a conjugate base of a cholesterol sulfate. +20482293,Hexacosanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexacosanedioic acid; major species at pH 7.3. It is a conjugate base of a hexacosanedioic acid. +65051,"DdTTP is a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a ddTTP(4-)." +135414247,"Balsalazide disodium is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a balsalazide(2-). It derives from a balsalazide." +53297448,"Aflatoxin M1 8,9-epoxide is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from an aflatoxin M1." +71077,"D-serine is the R-enantiomer of serine. It has a role as a NMDA receptor agonist, a human metabolite and an Escherichia coli metabolite. It is a D-alpha-amino acid and a serine. It is a conjugate base of a D-serinium. It is a conjugate acid of a D-serinate. It is an enantiomer of a L-serine. It is a tautomer of a D-serine zwitterion." +54708745,4-coumarate is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid. +21120523,"D-glycero-alpha-D-manno-heptopyranose is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region." +16953,"Thioflavine T is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation." +10085783,"2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilicon compound and a tertiary alcohol." +118987300,"5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine and an azabicycloalkane." +91851581,Alpha-D-Glcp-(1->4)-D-Xylp is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose. +132282076,Oscr#20-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is a conjugate base of an oscr#20-CoA. +76935,"Methyl alpha-D-galactoside is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is an alpha-D-galactoside, a methyl D-galactoside and a monosaccharide derivative." +6347,"Isocyanic acid is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid." +6076814,Monosodium fumarate is an organic sodium salt resulting from the replacement of the proton from one of the carboxy groups of fumaric acid by a sodium ion. It has a role as a food acidity regulator. It contains a fumarate(1-). +45266606,"Itaconyl-CoA(5-) is pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an itaconyl-CoA." +53481024,Beta-D-Galp-(1->4)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside. +3015486,"RH-24580 is a methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dichlorobenzene and a methyl ketone. It derives from a propyzamide." +56655720,"(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a hexacyclic triterpenoid, a monosaccharide derivative and a triterpenoid saponin." +49852352,"2,3-dihydro-3-oxoanthranilate is a 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is a 4-oxo monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 2,3-dihydro-3-oxoanthranilic acid. It is a tautomer of a 3-hydroxyanthranilate." +72720442,"Greigite is an iron sulfide mineral with formula Fe3S4. It has a role as a catalyst. It is a sulfide mineral, a member of iron(2+) sulfides and a member of iron(3+) sulfides." +86289276,"(2E,9Z,12Z)-octadecatrienoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-CoA(4-)." +77033,"Ethyl N-benzoyl-L-tyrosinate is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has a role as a chromogenic compound. It is a L-tyrosine derivative, an ethyl ester, a member of phenols and a member of benzamides." +44176404,"Tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome." +164619,D-pinitol is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol. +24906327,5-deoxy-alpha-D-ribose 1-phosphate is a 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. It derives from an alpha-D-ribose 1-phosphate and a 5-deoxy-alpha-D-ribofuranose. It is a conjugate acid of a 5-deoxy-alpha-D-ribose 1-phosphate(2-). +23615390,3-(imidazol-5-yl)pyruvate is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-(imidazol-5-yl)pyruvic acid. +129011038,Beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-) is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe. +44251266,"Resolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7, 8, and 17 positions (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent. It is a triol, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D1(1-)." +5362876,Cis-isogeraniol is an isogeraniol that has (Z)-configuration. It has a role as a plant metabolite and a pheromone. It is a monoterpenoid and an isogeraniol. +52952323,"2',3'-dihydrosalannin is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin." +9968,3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate. +71581161,N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +121596217,1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol. +21126110,2-hydroxyadipate(2-) is dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyadipic acid. +56924536,"Cadmium nitrate tetrahydrate is a hydrate that is the tetrahydrate form of cadmium nitrate. It has a role as a carcinogenic agent, a genotoxin and a hepatotoxic agent. It is a hydrate, a cadmium salt and an inorganic nitrate salt. It contains a cadmium nitrate." +86289852,"Bhos#28 is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#28 and a (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of a bhos#28(1-)." +70680368,N-tricosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine. +12912363,"Ginsenoside Rb3 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, an antidepressant, a cardioprotective agent, a NMDA receptor antagonist and a neuroprotective agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane." +71581119,"Beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol." +151018,5-methoxytryptophan is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has a role as a metabolite. It derives from a L-tryptophan. It is a tautomer of a 5-methoxy-L-tryptophan zwitterion. +70679221,N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +24779162,1-tetracosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid. +5283034,"20-hydroxyprostaglandin E2 is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid of a 20-hydroxyprostaglandin E2(1-)." +6857724,"Platensimycin is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a dihydroxybenzoic acid, a polycyclic cage, a cyclic ether, a cyclic ketone, an aromatic amide and a monocarboxylic acid amide." +5121662,"N-octyl sulfate is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl hydrogen sulfate." +20843351,Glucocochlearin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocochlearin(1-). +129626650,"(9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate." +11100652,(3R)-3-hydroxy-12'-apo-beta-carotenal is an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid C25 terpenoid. +22242539,5-aminopentanoate is an amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid. It is a conjugate base of a 5-aminopentanoic acid. +2762681,"Tetramethylrosamine is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye." +6325870,"Quercetin 3-O-rhamnoside-7-O-glucoside is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucoside and a trihydroxyflavone." +9589398,Glucoalyssin is a thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It derives from a pentylglucosinolic acid and a glucoberteroin. +440222,13-(beta-D-glucosyloxy)docosanoic acid is a beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. It derives from a docosanoic acid. It is a conjugate acid of a 13-(beta-D-glucosyloxy)docosanoate. +5353737,"Macluraxanthone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols." +2118,"Alprazolam is a member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has a role as an anxiolytic drug, an anticonvulsant, a muscle relaxant, a sedative, a GABA agonist and a xenobiotic. It is a triazolobenzodiazepine and an organochlorine compound." +52952539,"Lehualide E is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a polyketide, a member of 2-pyranones and an ether." +52921888,"8(S),15(S)-DiHPETE is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-)." +25245514,P-coumaroylagmatine(1+) is a guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate base of a p-coumaroylagmatine. +16822,Dihydroconiferyl alcohol is a member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has a role as a plant metabolite. It is a primary alcohol and a eugenol. +74706,Methyl (indol-3-yl)acetate is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-acetic acid. +441876,"Agavoside A is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is a monosaccharide derivative, a steroid saponin and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan." +5452,"Thioridazine is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of phenothiazines and a member of piperidines. It contains a methylsulfanyl group." +61653,"2,4,5-trimethylthiazole is a 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes. It has a role as a Maillard reaction product." +128597,N(5)-(L-1-carboxyethyl)-L-ornithine is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion. +70678848,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S is a linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative." +41774,"Acarbose is a tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 3.2.1.1 (alpha-amylase) inhibitor and a hypoglycemic agent. It is a conjugate base of an acarbose(1+)." +193572,4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope. +5281969,"Anandamide is an N-(polyunsaturated fatty acyl)ethanolamine resulting from the formal condensation of carboxy group of arachidonic acid with amino group of ethanolamine. It has a role as a neurotransmitter, a vasodilator agent and a human blood serum metabolite. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:4. It derives from an arachidonic acid." +67498,"2,1-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a member of 2,1-benzoxazoles and a mancude organic heterobicyclic parent." +68047,"Formamidine is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, a member of formamidines and a one-carbon compound. It derives from a formic acid." +3348,Fexofenadine is a piperidine-based anti-histamine compound. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of piperidines and a tertiary amine. It derives from an isobutyric acid. +6274,"L-histidine is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion." +72551573,6-oxocyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA. +86289201,"(2S)-2-methylpentadecanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-CoA(4-)." +71296210,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate." +5315892,Cinnamyl alcohol is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite. +25229582,QSY9 succinimidyl ester is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+). +44140569,"1,4-dihydroxy-2-naphthoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It is an acyl-CoA and a naphthohydroquinone. It derives from a 1,4-dihydroxy-2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoyl-CoA(4-)." +3036828,"Methyl 5-aminolevulinate hydrochloride is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate." +91972212,"(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA." +5287441,"Pyochelin I is a pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens." +71581021,"Montanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of montanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an octacosanoyl-CoA." +53359349,"Sesquithujene is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite." +94255,"(-)-vincadifformine is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine." +19662,"Benazolin is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-)." +11548,"Bethanechol chloride is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a carbamate ester, a quaternary ammonium salt and a chloride salt. It contains a bethanechol." +23681107,Alendronate sodium trihydrate is a hydride that is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-). +70103,2-methyl-1-pyrroline is a member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is an imine and a pyrroline. It is a conjugate base of a 2-methyl-1-pyrrolinium. +11062802,"2-methylisoborneol is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound." +5356793,"Muconic acid is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate." +44602457,Beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2 is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage. +92136145,(S)-2-methylbutanoyl-CoA(4-) is a 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-2-methylbutanoyl-CoA. +3246944,1-icosanoylglycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite. It derives from an icosanoic acid. +126843467,"16-epiestriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 16-O-(beta-D-glucuronide)." +62781,"Mepiquat chloride is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat." +52943439,"(2S)-7-hydroxy-5-methoxy-8-methylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monomethoxyflavanone and a monohydroxyflavanone. It derives from a (2S)-flavanone." +2910,"Cyclothiazide is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive agent." +441556,"Acremoauxin A is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has a role as a plant metabolite, a fungal metabolite and a plant growth regulator. It is a pentitol derivative and an indolyl carboxylate ester. It derives from a D-arabinitol." +520454,4-methylundecane is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane. +23663941,"Amfenac sodium hydrate is a hydrate that is the monohydrate of the sodium salt of amfenac. It has a role as an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a sodium (2-amino-3-benzoylphenyl)acetate." +11966314,3-hydroxyisobutyrate is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid. +62329,"Musk xylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene." +5969616,"N-feruloylserotonin is a member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has a role as a plant metabolite. It is a member of hydroxyindoles, a member of cinnamamides, a member of phenols, an aromatic ether and a secondary carboxamide. It derives from a ferulic acid." +54740346,4-hydroxy-3-all-trans-heptaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-heptaprenylbenzoic acid. +11801477,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +54746223,3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid. +441361,Eflornithine hydrochloride monohydrate is the hydrochloride and hydrate of the trypanocidal drug eflornithine. It is a hydrochloride and a hydrate. It contains an eflornithine. +49852388,"(1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." +35802,"Flubendazole is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a member of benzimidazoles, a carbamate ester, an organofluorine compound and an aromatic ketone." +7393,4-tert-butylphenol is a member of the class of phenols that is phenol substituted with a tert-butyl group at position 4. It has a role as an allergen. +86289928,"N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-) is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide." +16131300,"Tannic acid is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a gallic acid." +193396,"7alpha,26-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite." +65127,D-mannopyranose 6-phosphate is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-). +86289623,"(9Z,12Z)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (9Z,12Z)-tetradecadienoyl-CoA." +5459110,"Scopolamine methobromide is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopolamine." +5352624,"Sulindac sulfide is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac." +57339232,"[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-)." +86289835,"(3R,14R)-3,14-dihydroxypentadecanoic acid is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (14R)-14-hydroxypentadecanoic acid." +25244383,N-(3-carboxylatopropanoyl)-L-glutamate(3-) is trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a N(2)-succinyl-L-glutamic acid. +44259,Staurosporine is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium. +195429,"Cafenstrole is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical." +5460375,3-phosphonatooxypyruvate(3-) is a carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-phosphonooxypyruvic acid. +5367460,Ethyl linolenate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linolenic acid with the hydroxy group of ethanol. It has a role as a human metabolite and a plant metabolite. It derives from an alpha-linolenic acid. +61671,Trisodium vanadate is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-). +25246189,"N-[(6-hydroxyindol-3-yl)acetyl]phenylalanine is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-amino acid and a secondary carboxamide. It derives from an indole-3-acetic acid." +3452892,"1,4-butanediammonium is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine." +4158,"Methyl phenyl(piperidin-2-yl)acetate is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester." +439846,"(S)-propane-1,2-diol is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (R)-propane-1,2-diol." +1329,DPCPX is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine. +132282477,Oscr#30-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA. +70678582,Cobalt-precorrin-6A(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-6A. +21206,Methyl 12-methyltetradecanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has a role as a plant metabolite. It derives from a 12-methyltetradecanoic acid. +3014051,"Acetyl-beta-methylthiocholine iodide is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine." +53297413,Glutathioselenol is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as a metabolite and an Escherichia coli metabolite. It is a glutathione derivative and a thioselenide. It contains a selenol group. It is a conjugate acid of a glutathioselenol(1-). +121892,"Ezogabine is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, an organofluorine compound, a substituted aniline and a secondary amino compound. It derives from a benzene-1,2,4-triamine." +440647,"4-carboxy-2-hydroxymuconate semialdehyde hemiacetal is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-)." +5284585,"Loracarbef is a synthetic ""carba"" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion. It is a tautomer of a loracarbef zwitterion." +25244946,N-acetylphosphinothricin(2-) is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin. +72193648,"7-O-(6-sinapoylglucosyl)isovitexin is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexin and a trans-sinapic acid." +11538992,"(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organofluorine compound. It derives from a sitagliptin." +14123410,"11-HETE is a HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-HETE(1-)." +11828024,"Pyripyropene A is a sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups. It has a role as a metabolite and an acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is a sesquiterpenoid and an organic heterotetracyclic compound." +71306360,"17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate is a carbohydrate acid derivative anion that is the conjugate base of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside." +16388,Decyltrimethylammonium bromide is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion. +9269,"12-crown-4 is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent." +151187,O-phospho-L-homoserine is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-). +86304,"Ethametsulfuron is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine." +33775,"Norflurazon is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of (trifluoromethyl)benzenes, an organochlorine compound and a secondary amino compound." +11778518,Thr-Tyr is a dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tyrosine. +24778857,"1-octadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid." +56620703,"Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-beta-D-Galp is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-Galp and a beta-D-GlcpNAc-(1->3)-beta-D-Galp." +70698168,"Ardisimamiloside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a diol. It derives from a hydride of an oleanane." +480865,"Licoricidin is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan." +10994017,"25-deoxyecdysone is a 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. It is a 3beta-hydroxy steroid, a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane." +121232640,2-azelaoyl-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azelaoyl-sn-glycero-3-phosphocholine(1-). +45480592,Chlormerodrin ((197)Hg) is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound. +3081457,"Glycerol 1-phosphoserine is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-)." +46926099,3'-phosphonato-5'-adenylyl sulfate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an organosulfate oxoanion. It is a conjugate base of a 3'-phospho-5'-adenylyl sulfate. +121596209,"Yanuthone M is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K." +53355240,"Paraminabeolide B is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid." +70680295,"Anagalligenin A is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. It is a hexacyclic triterpenoid, a cyclic ether, a lactol, a tetrol and a secondary alcohol. It derives from a hydride of an oleanane." +53262842,Chrysogeside B is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent. +22052920,"Pyrocatechol sulfate(1-) is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a xenobiotic. It is a conjugate base of a pyrocatechol sulfate." +440083,3-ADP-2-phosphoglyceric acid is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-). +24011606,"Candidusin A is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of dibenzofurans, a member of catechols and an aromatic ether." +3083220,3-hydroxyheptanoic acid is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a heptanoic acid. +70788992,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is an amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected by (2->6), (1->4), (1->3), (1->4), (1->3), (1->4) and (1->3) linkages respectively, to the reducing-end and proximal N-acetyl-beta-D-glucosaminyl residues of which are also (1->3)-linked alpha-L-fucosyl residues. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide." +6323,"Bromomethane is a one-carbon compound in which the carbon is attached by single bonds to three bromine atoms and one hydrogen atom. It is produced naturally by marine algae. It has a role as a fumigant insecticide, a marine metabolite and an algal metabolite. It is a member of methyl halides, a member of bromomethanes and a bromohydrocarbon." +45934042,"1,3-dilinoleoylglycerol is a 1,3-diglyceride in which both acyl groups are specified as linoleoyl. It is a 1,3-diglyceride and a dilinoleoylglycerol. It derives from a linoleic acid." +25229577,"SNIR3 dye is an organic potassium salt, a cyanine dye, an organosulfonate salt, an organoiodine compound, a secondary carboxamide, an organic heterotricyclic compound and a member of indoles. It has a role as a fluorochrome." +6072,"Phlorizin is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin." +71464629,"Asp-Leu-Val-Ser is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite." +762947,"N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide is an amino acid amide obtained by the formal condensation of 2,6-dimethylaniline with N-(3,5-dimethylphenyl)glycine. It is a glycine derivative and an amino acid amide. It derives from a glycinamide, a 2,6-dimethylaniline and a N-(3,5-dimethylphenyl)glycine." +119058214,"N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid." +5958,D-glucopyranose 6-phosphate is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-). +134160303,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue." +56927864,"Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide." +16723450,"Michaolide B is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol." +133620,"3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound." +439194,D-glyceric acid is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid. +90658216,"3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA." +46878203,"DuP-714 is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(1+)." +439406,O-succinyl-L-homoserine is the O-succinyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a hemisuccinate and an o-succinylhomoserine. It is a conjugate acid of an O-succinyl-L-homoserinate(1-). +54740352,Demethylsulochrin(1-) is carboxylate anion of demethylsulochrin. It is a conjugate base of a demethylsulochrin. It is a conjugate acid of a demethylsulochrin(2-). +56927849,"6-O-butyryl-N-acetylmuramyl-L-alanyl-D-isoglutamine N-hydroxy-5-norbornene-2,3-dicarboxylmidyl ester is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester." +6031,UDP is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-). +11966145,(3S)-3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. It derives from a (S)-malic acid and a butyryl-CoA. It is a conjugate acid of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-). +24796649,(3Z)-dodec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dodec-3-en-1-yl hydrogen sulfate. +118796912,(R)-3-(indol-3-yl)-2-oxobutyric acid is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid. +4754,"Phenacetin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group. It has a role as a non-narcotic analgesic, a peripheral nervous system drug and a cyclooxygenase 3 inhibitor. It is a member of acetamides and an aromatic ether. It derives from a N-phenylacetamide, a 4-ethoxyaniline and a paracetamol." +151505,"2-(D-glucosyloxy)benzoic acid is a monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. It is a D-glucoside, a monosaccharide derivative and a member of benzoic acids. It derives from a salicylic acid." +14214359,"4-hydroxyleucine is a leucine derivative that is leucine substituted by a hydroxy group at position 4. It is a leucine derivative, a tertiary alcohol and a non-proteinogenic alpha-amino acid. It derives from a leucine." +46173244,Ureidoperacrylic acid is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from an acrylic acid. +53239798,Biotinyl-5'-AMP(1-) is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a biotinyl-5'-AMP. +92136157,Tricosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is a conjugate base of a tricosanoyl-CoA. +72193657,3-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid. +56938015,"1-tetradecanoyl-2-hexadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/16:0/18:1)." +46878395,4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-) is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid. +74015882,"Cephalanone F is a member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite isolated from the fungal species Graphiopsis chlorocephala, Paecilomyces variotii and Pseudopalawania siamensis. It has a role as a fungal metabolite. It is a member of benzophenones, a member of benzoic acids, a monocarboxylic acid and a member of resorcinols." +24778491,"Prostaglandin H2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bridged compound. It derives from a prostaglandin H2." +121225514,"6'-amino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly." +15052414,"Tixocortol pivalate is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It derives from a tixocortol." +193270,N-acetyl-3-methyl-L-histidine is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has a role as a human blood serum metabolite. It is a N-acetyl-L-amino acid and a L-histidine derivative. It is a conjugate acid of a N-acetyl-3-methyl-L-histidinate. +46926095,"Staphyloferrin A is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a tricarboxylic acid amide. It derives from a citric acid. It is a conjugate acid of a staphyloferrin A(5-)." +10247422,"Artochamin C is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane." +86289820,"Bhas#22 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid. It is a conjugate acid of a bhas#22(1-)." +5283567,N-docosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It derives from a docosanoic acid. +44176418,"S-sulfanylglutathione is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It derives from a glutathione. It is a conjugate acid of a S-sulfanylglutathionate(1-)." +122391334,"14(R),15(S)-DiHPETE(1-) is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It is a conjugate base of a 14(R),15(S)-DiHPETE." +5773,"Cefaloridine is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen." +86289066,"(3R,8R)-3,8-dihydroxynonanoic acid is an (omega-1)-hydroxy fatty acid that is (8R)-8-hydroxynonanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from an (8R)-8-hydroxynonanoic acid." +40634,"Trolox is a chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. It has a role as an antioxidant and a radical scavenger. It is a chromanol, a member of phenols and a monocarboxylic acid." +10031219,"Bidebiline C is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, an aromatic ether, an oxacycle, a biaryl, a member of isoquinolines and a ring assembly. It derives from a (-)-annonaine." +25137912,"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid is a ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is a tautomer of a 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion." +10274197,"Prostaglandin F2alpha 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha." +70679102,N-pentacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +21146529,Tenofovir hydrate is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous). +92759,Genisteine is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite. +11966113,Trans-tetradec-11-enoyl-CoA is a Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-11-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-11-enoyl-CoA(4-). +14502754,"1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol." +91666387,"CDP-1,2-dioleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dioleoyl-sn-glycerol." +91850660,"Alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a polysaccharide that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups." +134264,"4-{[4-(dimethylamino)phenyl]diazenyl}phenyl-beta-lactoside is a glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position. It has a role as a dye. It is a glycoside, a monoazo compound and a disaccharide derivative." +21672570,"Ginsenoside C-Y is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +52923804,"1-octadecyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid." +10947588,"N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is a diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively. It is a diamino-1,3,5-triazine, an organofluorine compound, a secondary amino compound and an aromatic ether." +58753090,1-O-(alpha-D-galactopyranosyl)-N-nonanoylphytosphingosine is a glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and a nonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +5717801,"Salubrinal is a member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). It is a member of quinolines, a member of thioureas, an aminal, an organochlorine compound and a secondary carboxamide. It derives from a trichloroacetaldehyde and a trans-cinnamamide." +122391279,"(4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate." +2750949,2-hydroxyheptanoic acid is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid. +13294502,9-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-octadecenoyloxy]octadecanoate. +46173188,"(9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA." +56927697,"QPYMe2 fluorescent dye is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome." +5460843,D-tryptophanyl radical cation is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation. +5287781,4-methyl-2-pyrroline-5-carboxylic acid is a pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is a monocarboxylic acid and a pyrroline. +46931143,6-hydroxy-FAD(3-) is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD. +129626625,"Pyridinium-3,5-biscarboxylate mononucleotide(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of a pyridinium-3,5-biscarboxylic acid mononucleotide." +101526,Moxifloxacin hydrochloride is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+). +12756,Gamma-caprolactone is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite. +134692069,Ganglioside GM2 (24:1) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracos-15-enoyl. A constituent of natural ganglioside GM2. +119058188,N-arachidonoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-arachidonoyltaurine. +440142,Adenosine 5'-phosphoramidate is the phosphoramadite analogue of AMP. It has a role as a Mycoplasma genitalium metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an adenosine 5'-phosphoramidate(1-). +90657610,"Trans-dec-3-enoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-dec-3-enoyl-CoA." +71627148,"Bastadin 4 is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol." +10167705,"Po-Pro-3(2+) is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye." +166839,"12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate." +14535567,(19R)-19-hydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. +3985862,"Tryptaminium is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is a conjugate acid of a tryptamine." +5283361,"(E)-dodec-2-enal is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene." +10191345,"Quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside is a quercetin O-glucoside that consists of quercetin attached to a beta-D-glucopyranosyl moiety at position 7 and a alpha-L-6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside and a cinnamate ester. It derives from a trans-4-coumaric acid." +91854388,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins +10686,"1,2,3-trimethylbenzene is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite." +9542998,2-benzylsuccinyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. It derives from a coenzyme A. +72715767,"Macrocin(1+) is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a macrocin." +14123398,"9-HETE is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has a role as a metabolite. It is a conjugate acid of a 9-HETE(1-)." +50909804,Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has a role as an epitope. +57339305,N-(2-hydroxyhexacosanoyl)phytosphingosine is a phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl. It is a N-acylphytosphingosine and a secondary carboxamide. +597768,"3,5-dihydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It derives from a phenylacetic acid." +16213286,"Citric acid-d4 is a deuterated compound that is citric acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, a tricarboxylic acid and a tertiary alcohol." +70698392,"4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide." +5460324,Dihydrolipoate is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid. +439514,"Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin." +25208516,"Dendrocandin D is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene." +5459816,Cis-aconitate(3-) is an aconitate(3-) that is the conjugate base of cis-aconitic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a cis-aconitic acid. +159271,"Tilmacoxib is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide." +121596226,"(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate." +364,"3-aminoalanine is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion." +5460967,D-cysteinate(2-) is the D-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteinate(1-). It is an enantiomer of a L-cysteinate(2-). +53239766,Soyasapogenol A 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol A 3-O-beta-glucuronide. +101988,16-estratetraen-3-ol is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane. +6246154,"9(10)-EpOME is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-)." +72551465,"(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA." +70678853,Lorcaserin hydrochloride hemihydrate is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride. +11389353,"Thionitrous acid is a nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has a role as a signalling molecule. It is a nitroso compound, a hydracid and an inorganic molecular entity." +135538,4-(hydroxymethyl)phenylhydrazine is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines. +71728423,"(10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid." +56600676,"Lobophytumin F is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and a ketone." +3081372,"Angiotensin I is a ten amino acid peptide formed by renin cleavage of angiotensinogen. Angiotensin I has no direct biological function except that high levels can stimulate catecholamine production. It is metabolized to its biologically active byproduct angiotensin II, a potent vasoconstrictor, by angiotensin converting enzyme (ACE) through cleavage of the two terminal amino acids. It has a role as a neurotransmitter agent and a human metabolite. It is a tautomer of an angiotensin I dizwitterion." +16218971,"N-(alpha-L-aspartyl)-2-naphthylamine is an L-aspartic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-aspartic acid derivative. It is a conjugate acid of a N-(alpha-L-aspartyl)-2-naphthylamine(1-)." +21123756,"Androsterone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an androsterone sulfate." +52921883,"Eoxin A4 is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of an eoxin A4(1-)." +6857410,UDP-D-galactose is a UDP-sugar having D-galactose as the sugar component. It has a role as a human metabolite. It is a conjugate acid of an UDP-D-galactose(2-). +7408102,Glycyl-L-proline 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide. +70698043,"Platensimycin B4 methyl ester is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin B4." +70678824,Beta-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. +71260,"Flurithromycin is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It derives from an erythromycin A." +34870,"Amineptine is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene." +5280681,"3',4',5,7-tetrahydroxy-3-methoxyflavone is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3-methoxyflavon-7-olate." +40579074,"(25S)-cholestenoate is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-cholestenoic acid." +56927742,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide." +154083,"2,4-dibromophenyl 2,4,6-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines." +12361160,Methyl 1-methyl-5-oxo-L-prolinate is an alpha-amino acid ester that is the methyl ester of 1-methyl-5-oxo-L-proline. It is a L-proline derivative and an alpha-amino acid ester. +90657256,3-acetamido-4-hydroxybenzoate is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid. +49803605,"(3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a chloro and hexanoyl groups. It is an intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1) which is a major inducer of stalk cell differentiation. It has a role as a eukaryotic metabolite. It is a benzenetriol, an aromatic ketone and a member of monochlorobenzenes. It is a conjugate acid of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-)." +12942934,2-hydroxy-ATP is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP. +40490655,"(8S,9R)-EET(1-) is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S,9R)-EET. It is an enantiomer of an (8R,9S)-EET(1-)." +135544496,3-amino-7-(methylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'. +5330286,"Palbociclib is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound." +26213315,"(S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It has a role as a plant metabolite. It derives from a (2S)-flavanone." +10947895,"N-methylparoxetine is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and a member of monofluorobenzenes. It derives from a paroxetine." +9935516,Perfluoro-4-methylquinolizidine is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine. +92776,"Zingiberene is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene." +91885989,"CHZ868 is a memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of acetamides, a member of pyridines, a difluorobenzene, an aromatic ether, a secondary amino compound and an aromatic amine." +68575,17alpha-ethynylestradiol 3-sulfate is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-). +134692077,Ganglioside GM2 (18:0) methylamide is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0). +71296223,"1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)." +93516,Tebupirimfos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-tert-butylpyrimidin-5-ol. +67249,Pelargonidin chloride is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin. +6999105,"Benzydamine(1+) is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine." +121232674,"N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate." +72378,"Lycorine is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial, a plant metabolite and an anticoronaviral agent. It derives from a hydride of a galanthan." +16742799,"Alismorientol A is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound." +100714,Aminomalonic acid is an amino dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has a role as a human metabolite and a Daphnia magna metabolite. It derives from a malonic acid. It is a conjugate acid of an aminomalonate(1-). +6452491,"Ascofuranol is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a dihydroxybenzaldehyde, a member of resorcinols, a member of monochlorobenzenes, an olefinic compound, a monohydroxytetrahydrofuran, a meroterpenoid and a sesquiterpenoid. It is a conjugate acid of an ascofuranol(1-)." +6436907,"Cholesteryl linolenate is a cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid." +69442,"2,4,6-trinitroxylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene." +52921672,6-(O-phosphocholine)oxyhexanoate is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoic acid betaine. +102544,"Thyronine is a tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is a tyrosine derivative, a member of phenols and a non-proteinogenic alpha-amino acid." +17525,Hexyl butyrate is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It derives from a butyric acid and a hexan-1-ol. +11332763,(5-pyridin-3-ylfuran-2-yl)methanamine is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines. +2739012,"N-{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl}-3,5-bis(methylthio)isothiazole-4-carboxamide is a dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. It is an organochlorine compound, an organofluorine compound, a member of 1,2-thiazoles, a dicarboximide and a methyl sulfide. It derives from a semicarbazide." +8400,Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone. +21125049,"D-fructofuranose 1,6-bisphosphate(4-) is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 1,6-bisphosphate." +25200369,(+)-epitaxifolin(1-) is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin. +42626467,"Copper-63 is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2." +16723679,"Michaolide K is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol." +86289112,"Carminomycin(1+) is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of a carminomycin." +7150,Methyl benzoate is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester. +53239735,"Gly-Ile-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +439378,N(5)-ethyl-L-glutamine is a N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has a role as a neuroprotective agent and a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine zwitterion. +117965,"Levobupivacaine hydrochloride (anhydrous) is the monohydrochloride salt of levobupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine hydrochloride (anhydrous)." +6432767,"C3-oxacyanine is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation." +86289163,"(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate is a hexacosahexaenoate that is the conjugate base of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid." +9896928,"Ginsenoside Mc is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has a role as a plant metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane." +86289207,"Beta-D-Galp-(1->4)-beta-D-GlcpNac-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNac-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis." +91828303,"(7Z)-3-oxohexadecenoyl-CoA(4-) is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (7Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (7Z)-3-oxohexadecenoyl-CoA." +132282074,"Oscr#20(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#20." +6083,"Adenosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-)." +5281426,"Umbelliferone is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component." +71679243,"Pyraziflumid is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrazines, a member of biphenyls, a difluorobenzene and an organofluorine pesticide." +56927688,"Ferrienterobactin is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-)." +12133279,"17beta-hydroxy-5beta-androst-1-en-3-one is a 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid. It derives from a 5beta-androstane." +20170,Biebrich scarlet is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-). +129236,"N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide is a member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a sulfonamide, a member of isoquinolines, an organochlorine compound and a primary amino compound." +20056867,CDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP. +460612,"Melphalan is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid." +22772,Methylene bis(thiocyanate) is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has a role as a fungicide and an antibacterial agent. +72871,4-oxo-4-phenylbutyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid. +91666361,"2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycolipid and a trehalose sulfate. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-)." +12654,"Simeton is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine." +24796982,"23-epivepaol is a limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an epoxide, a limonoid, a secondary alcohol, a tertiary alcohol and a methyl ester. It derives from a tiglic acid." +3034287,"Nitenpyram is a C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has a role as a neonicotinoid insectide. It is a C-nitro compound and a monochloropyridine. It derives from a 2-chloropyridine." +129626631,"11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid." +136648279,"8-(6-aminohexylthio)-cGMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP." +44631736,5-bromotryptophan zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan. +101977,(R)-(+)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is an enantiomer of a (S)-(-)-citronellol. +10427569,O-dodecanoylcarnitine is an O-acylcarnitine having dodecanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a dodecanoate ester. +137333839,"2-hydroxypalmitoleate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a palmitoleate. It is a conjugate base of a 2-hydroxypalmitoleic acid." +46878582,Sphingosine 1-phosphate(1-) is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a sphingosine 1-phosphate. +129626822,"7-oxoglycodeoxycholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycodeoxycholic acid." +10675618,"Orbiculin G is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has a role as an antineoplastic agent, an antitubercular agent, a NF-kappaB inhibitor and a plant metabolite. It is a benzoate ester, a bridged compound, an acetate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound." +70698365,Cyclic di-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic di-AMP; major species at pH 7.3. It is a conjugate base of a cyclic di-AMP. +45266594,L-3-aminobutanoyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA. +91666323,"Sodium alginate is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic agent. It is an organic sodium salt and a copolymer macromolecule. It contains an alginate." +91145095,"Alpha-D-Galp-(1->4)-D-Galp group is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is a subsituent group from an alpha-D-Gal-(1->4)-D-Gal." +24755587,"7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +71464684,"Glu-Glu-Gln-Trp is a pentapeptide composed of two L-glutamic acid units, L-glutamine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tryptophan." +46926172,"S-[(2E,6E)-farnesyl]-L-cysteine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine." +46832204,Quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside] is a carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a tetrahydroxyflavone and a carboxylic ester. It derives from a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside and a trans-caffeic acid. It is a conjugate acid of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-). +12838315,"4-pregnen-3beta,20alpha-diol is a C21-steroid in which a pregnane skeleton carries a beta-hydroxy group at position 3, an alpha-hydroxy group at position 20 and a double bond between positions 4 and 5. It is a C21-steroid, a 3beta-hydroxy steroid and a 20-hydroxy steroid. It derives from a progesterone." +5249997,"Methioninium is a sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group. It is a conjugate acid of a methionine." +4030,"Mebendazole is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole." +123966,Maltotetraose is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an antibacterial agent and an Escherichia coli metabolite. +800,"Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite." +11569021,"Marianine is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol." +86289305,"2'-O-methyllicodione(1-) is a phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is a conjugate base of a 2'-O-methyllicodione." +102571790,"20-oxoleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-oxo fatty acid anion, a leukotriene anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 20-oxoleukotriene B4." +6857665,"Thiofulminic acid is a nitrile sulfide, a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of an isothiofulminic acid." +70678746,"Surugapyrrole A is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-methyl-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative." +3876660,Donepezil (1+) is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil. +54748215,"5,12-dihydroxanthommatin(1-) is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a 5,12-dihydroxanthommatin." +5280803,"Malonylapiin is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin." +185698,Alpha-D-mannose is d-Mannopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-L-mannose. +86290071,"1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)." +148724,"5,6,7-trimethoxycoumarin is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has a role as an antibacterial agent and a metabolite. It is an aromatic ether and a member of coumarins. It derives from a coumarin." +113125,"Sirius scarlet GG (acid form) is an arenesulfonic acid that is 2-methoxybenzenesulfonic acid substituted at position 5 by a (4-amino-5-methoxy-2-methylphenyl)diazenyl group. The sodium salt is the histological dye 'Sirius scarlet GG'. It has a role as a histological dye and a fluorochrome. It is a member of azobenzenes, an aromatic ether, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate." +13122862,"14(R),15(S)-DiHETE is a DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHETE(1-)." +119058217,(+)-DCA-CC(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (+)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (+)-DCA-CC. It is an enantiomer of a (-)-DCA-CC(2-). +86289653,1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine. +122706041,"Flavuxanthin is a C50 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C50 carotenoid, a primary allylic alcohol and a diol." +86289822,"Bhas#26 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid. It is a conjugate acid of a bhas#26(1-)." +135430861,"5,10-methylenetetrahydrofolate polyglutamate macromolecule is an ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolate(2-)." +439208,Hydroxidodioxidosulfidosulfate(1-) is a thiosulfate(1-). It has a role as a human metabolite. It is a conjugate base of a sulfurothioic S-acid. It is a tautomer of a trioxidosulfanidosulfate(1-). +70698079,"1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone." +65065,"N-acetyl-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has a role as a nutraceutical, an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-aspartic acid. It is a conjugate acid of a N-acetyl-L-aspartate(2-)." +91855568,"Alpha-L-Fucp-(1->3)-beta-D-Galp2Me-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides." +21889155,"Hexadec-9-enoate is a long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and a hexadecenoate. It is a conjugate base of a hexadec-9-enoic acid." +117981,Bis(2-methylundecan-2-yl) disulfide is an organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol. It has a role as a human metabolite. +57339269,"3,4-dihydroxy-5-polyprenylbenzoic acid is benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5. It is a conjugate acid of a 3,4-dihydroxy-5-polyprenylbenzoate." +10935,"Maleimide is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It derives from a maleic acid. It derives from a hydride of a 1H-pyrrole." +24778726,1-hexadecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and docosanoyl respectively. It derives from a hexadecanoic acid and a docosanoic acid. +34751,"Amygdalin is a disaccharide derivative, a cyanogenic glycoside and a gentiobioside. It has a role as a plant metabolite. It derives from a prunasin." +12305733,Alpha-D-Xylp-(1->6)-D-Glcp is a disaccharide that is D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-xylopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a D-glucopyranose. +126456488,4-O-phosphonato-D-threonate(3-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-threonic acid. +16755629,"(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid is an N-acylpyrrolidine resulting from the formal condensation of the pyrrolidine nitrogen of (2R,3S)-2-[(2S)-(2-carboxy)isobutyl-3-(methylsulfonylamino)pyrrolidine with the carboxylic acid group of 2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid. It is a N-acylpyrrolidine, a N-alkylpyrrolidine, a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a butyric acid." +6992310,Leu-Phe is a dipeptide formed from L-leucine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-leucine and a L-phenylalanine. +5230519,2-amino-3-oxo-4-(phosphonooxy)butanoic acid is an alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group. It is an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-amino-3-oxo-4-(phosphonatooxy)butanoate. +9395,Paraoxon is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a mouse metabolite. It is an aryl dialkyl phosphate and an organophosphate insecticide. +6475569,"Lobohedleolide is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a gamma-lactone, a monocarboxylic acid and a cembrane diterpenoid." +5281949,"8-(1,1-dimethylallyl)kaempferide is a 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a monomethoxyflavone and a trihydroxyflavone. It derives from a kaempferide." +21677748,"3-(3,4-dihydroxyphenyl)lactate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)lactic acid." +66374,"Dexamisole is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has a role as an antidepressant. It is an enantiomer of a levamisole." +56834380,"Rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether and a macrocycle." +14605576,3beta-chloro-gibberellin A9 is a halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9. +67946,3-fluoropyruvic acid is a pyruvic acid derivative having a 3-fluoro substituent. It is a 2-oxo monocarboxylic acid and an organofluorine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-fluoropyruvate. +15951529,"Enzalutamide is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with methylamine. Used for the treatment of of metastatic castration-resistant prostate cancer. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a thiocarbonyl compound, a nitrile, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes." +92110,"Cycloartenol is a pentacyclic triterpenoid, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane." +14314168,"Ajugamarin B1 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide." +16048611,N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide is a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-). +5320318,Osthenol is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite and an antifungal agent. It derives from an umbelliferone. +59772,Sumatriptan succinate is a succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It contains a sumatriptan(1+). +14035695,"Alpha-D-ribose 1,5-bisphosphate is a D-ribose 1,5-diphosphate in which the anomeric centre has alpha-configuration. It is a conjugate acid of an alpha-D-ribose 1,5-bisphosphate(4-)." +94136,Adenosine 2'-phosphate is a purine ribonucleoside 2'-monophosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an adenosine 2'-phosphate(2-). +242491,"9-fluoro-2alpha-methylpregn-4-ene-3,11,20-trione is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane." +72551505,"(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-)." +5458190,"Catharanthine is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a bridged compound, an organic heteropentacyclic compound, a methyl ester, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It is a conjugate base of a catharanthine(1+)." +50909825,"(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal." +129626658,"5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It derives from a 5,6-EET(1-). It is a conjugate base of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid." +90658136,"Hypoglycin B is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B." +71581169,"(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA." +96735,"5-bromotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion." +53262375,Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-ol is a glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is a glycoside and a glycosyl alditol derivative. It derives from a N-acetyl-D-galactosaminitol. +67542,Perfluorohexanoic acid is a monocarboxylic acid that is perfluorinated hexanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a hexanoic acid. +86289265,Undecanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of undecanoic acid. It derives from an undecanoic acid. It is a conjugate base of an undecanoyl-CoA(4-). +25245190,UDP-N-acetyl-alpha-D-mannosamine(2-) is a UDP-N-acetyl-D-mannosamine(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosamine. +5459377,"1,2-di-O-myristoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen and a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine, a phosphatidylcholine 28:0 and a tetradecanoate ester." +46224581,(5R)-5-isopropenyl-2-methylcyclohexane 1-hydroperoxide is a peroxol (hydroperoxide) derived from (R)-limonene. It has a role as an allergen and a hapten. It derives from a hydride of a (4R)-limonene. +5281641,"1-isomangostin is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has a role as a plant metabolite. It is a member of phenols, an organic heterotetracyclic compound, a cyclic ketone and a cyclic ether." +72715804,1-O-(alpha-lactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen. +12315238,Sangivamycic acid is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. It is a nucleoside analogue and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin. +56837662,Beta-D-galactosyl-(1<->1')-N-hexacosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid. +21873141,"Pyrrolysine is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is a lysine derivative, a N-acyl-amino acid, a pyrroline and a secondary carboxamide." +20210,6-bromohexanoic acid is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It derives from a hexanoic acid. +5459960,4-hydroxy-2-oxoglutarate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-2-oxoglutarate(1-). +44451219,N(delta)-methyl-L-argininium is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It is an organic molecular entity and a L-arginine derivative. It derives from a L-argininium(1+). +595,"Cystine is a sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has a role as a human metabolite and a mouse metabolite. It is an organic disulfide, a sulfur-containing amino acid and a cysteine derivative. It is a tautomer of a cystine zwitterion." +129626652,"9,10-epoxy-17-hydroxyoctadecanoate is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-17-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-17-hydroxyoctadecanoic acid." +6436135,"Cinalukast is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid." +70680345,"Beta-D-Glcp3(1-carboxyEt)NAc-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine, substituted on O-3 with a 1-carboxyethyl group and linked (1->4) to a second N-acetyl-beta-D-glucosamine residue. It is a glucosamine oligosaccharide and an amino disaccharide." +72193818,"(R)-3-hydroxybehenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxybehenic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxydocosanoyl-CoA(4-)." +44611726,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has a role as an epitope. +10327541,"Cumingianoside D is a triterpenoid saponin that is 13,30-cyclodammar-25-ene-3,7,23,24-tetrol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol." +124079382,"Beta-D-galactosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine is a galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid." +72715819,"(3S)-hydroxytetradecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxytetradecanedioyl-CoA." +86290127,3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate is an amino sugar phosphate that is alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-). +86289910,"1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-) is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)." +10177014,"1,2-dibutyrin is a dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. It has a role as a Mycoplasma genitalium metabolite. It is a primary alcohol and a dibutyrin." +46224557,(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate. +86289244,1-dodecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-dodecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-dodecylglycerone 3-phosphate. +119058215,"N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate." +71581156,"(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-)." +121596219,"N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate is a hydroxy monocarboxylic acid anion that is the conjugate base of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine." +10047854,"Macarangin is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a 7-hydroxyflavonol." +91828266,"N-tetracosanoylglycinate is an N-acylglycinate that is the conjugate base of N-tetracosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-tetracosanoylglycine." +16211363,"ATTO 520-2 is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+)." +13848036,1-O-palmityl-3-oleoylglycerol is a 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. It derives from an oleic acid and a 1-O-palmitylglycerol. +19315,7-octen-2-one is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has a role as a metabolite. It is a methyl ketone and an olefinic compound. +16760198,(R)-imazapic(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is a conjugate base of a (R)-imazapic. It is an enantiomer of a (S)-imazapic(1-). +969462,"(S)-donepezil is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is a conjugate base of a (S)-donepezil(1+). It is an enantiomer of a (R)-donepezil." +129626618,"(13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13(S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid." +50986167,5-methylphenazine-1-carboxylate is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively. It is a phenazine and an iminium betaine. +54693753,4-hydroxy-6-undecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound. +561,"5-(methylsulfanyl)-2,3-dioxopentyl phosphate is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate." +9813901,Asn-Met is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-methionine. It derives from a L-asparagine and a L-methionine. +135857564,"Sideretin (oxidized form) is a member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. It is a member of p-quinones and an organic heterobicyclic compound. It derives from a sideretin (reduced form)." +71581257,"(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-)." +65544,"6beta-hydroxyandrost-4-ene-3,17-dione is a 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. It is a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17-oxo steroid. It derives from an androst-4-ene-3,17-dione." +49852309,"CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-3,6-dideoxy-D-glucose." +1794426,Chlorogenate is a monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has a role as a plant metabolite. It derives from a (-)-quinate. It is a conjugate base of a chlorogenic acid. +4357,N-cyclohexyl-N'-(4-iodophenyl)urea is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas. +25203042,2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. +9794588,2-methyl-6-(phenylethynyl)pyridine hydrochloride is a hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It contains a 2-methyl-6-(phenylethynyl)pyridinium(1+). +3058754,"Deracoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide." +1150,"Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium." +11954189,"6-decylubiquinol is a member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is a member of hydroquinones and a member of methoxybenzenes." +5275508,"Methyl farnesoate is a member of the juvenile hormone family of compounds that is the methyl ester of farnesoic acid. Found in several species of crustaceans. It has a role as a crustacean metabolite. It is a juvenile hormone, an enoate ester and a fatty acid methyl ester. It derives from a farnesoic acid." +101616678,"Cangoronin is a pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a cyclic terpene ketone, an enol and an aliphatic aldehyde. It derives from a hydride of a friedelane." +10181133,"Cerevisterol is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and an ergostanoid." +115224,"Thiacloprid is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monochloropyridine. It derives from a 2-chloropyridine and a cyanamide." +71581081,"2,3,4,5-tetranor-15-oxoprostaglandin F2alpha is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol." +5280398,4-fumarylacetoacetic acid is an oxo dicarboxylic acid and a beta-diketone. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-fumarylacetoacetate(2-). +86280045,"Phthalocyanine is a tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is a tetrapyrrole fundamental parent and a member of phthalocyanines." +445114,"Phosphoramidon is a dipeptide isolated from the cultures of Streptomyces tanashiensis. It has a role as a bacterial metabolite, an EC 3.4.24.11 (neprilysin) inhibitor and an EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor. It is a deoxyaldohexose phosphate and a dipeptide." +46926193,"2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA." +46224595,"Colistin A sodium methanesulfonate is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a polymyxin and a peptide antibiotic. It contains a colistimethate A(5-). It derives from a colistin A." +15078,"Guanazole is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine." +71926,"Amezinium metilsulfate is an azaheterocycle sulfate salt of amezinium. It is a sympathomimetic drug which suppresses noradrenaline reuptake and thereby elevating blood pressure. It is used for the treatment of low blood pressure in patients undergoing dialysis. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antihypotensive agent, a sympathomimetic agent and an adrenergic uptake inhibitor. It contains an amezinium." +6918632,"Emodepside is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has a role as an antinematodal drug. It is a semisynthetic derivative and a cyclooctadepsipeptide." +46224605,(R)-cyclopentolate hydrochloride is the hydrochloride salt of (R)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (R)-cyclopentolate. It is an enantiomer of a (S)-cyclopentolate hydrochloride. +9547094,1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-). +70680334,"Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->4), (1->3), (1->4), (1->3) and (1->4), with alpha-L-fucosyl residues linked (1->3) both to the N-acetyl-alpha-D-glucosamine residue at the reducing end and the one proximal to it in the sequence. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide." +86289194,"(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA." +1271002,"10058-F4 is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound." +86289649,"(5Z,11Z,14Z,17Z)-icosatetraenoate is an icosatetraenoate that is the conjugate base of (5Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoic acid." +45266795,"4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has a role as an epitope. It derives from a phenolic phthiocerol." +7172,"Synephrine is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as a plant metabolite and an alpha-adrenergic agonist. It is a phenethylamine alkaloid, a member of phenols and a member of ethanolamines. It is a conjugate base of a synephrinium." +15817745,YoYo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-1(4+). +6442842,"Bifenthrin is a carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a cis-chrysanthemic acid." +6441558,"Bacterioruberin is a C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a biological pigment and a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a tetrol." +53355018,"Cochinensoxanthone is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of pyranoxanthones, a member of phenols and a secondary alcohol." +52926302,Phosphatidylserine O-18:0/0:0 is a glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has a role as a metabolite. +25077993,"Histrelin is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist." +86295177,Thiocyclam(1+) is an organic cation resulting from the protonation of the amino group of thiocyclam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thiocyclam. +439924,"N-ribosylnicotinamide is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a N-glycosylnicotinamide and a pyridine nucleoside." +24779466,1-elaidoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:1 in which the acyl group is at position 1 is elaidoyl [(9E)-octadec-9-enoyl] and the hydoxy group at position 2 is unsubstituted. It has a role as an epitope. +49852316,UDP-L-iduronate(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-L-iduronic acid. +8489,1-chloro-3-nitrobenzene is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes. +70678905,"Beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc octasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide." +41909,"Metribuzin-diketo is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a diketone and a member of 1,2,4-triazines." +72193753,"(R)-2-hydroxy-alpha-linolenate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a (2R)-2-hydroxy fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroxy-alpha-linolenic acid." +129626612,Alpha-D-galactosyl-(1->4)-beta-D-galactosyl-N-(pentacosanoyl)sphingosine is a digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It is a digalactosylceramide and an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1<->1')-ceramide(d18:1(4E)). It derives from a pentacosanoic acid and an alpha-D-Galp-(1->4)-beta-D-Galp. +11165999,"Clionastatin B is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 2, 16 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is a 15-oxo steroid, a 7-oxo steroid, an androstanoid and a chlorinated steroid." +135921681,GDP-valienol is a nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has a role as a bacterial xenobiotic metabolite. It is a nucleotide conjugate and a cyclitol phosphate. It derives from a GDP. It is a conjugate acid of a GDP-valienol(2-). +9543204,Benzoylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has a role as a metabolite and a mouse metabolite. It derives from a 3-oxo-3-phenylpropionic acid. +21065046,"4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It derives from a hydride of a stilbene." +72341,"Tubulosine is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a secondary amino compound, a tertiary amino compound, a member of beta-carbolines, a member of isoquinolines and a member of phenols. It derives from a hydride of a tubulosan." +22386,Pentan-2-ol is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane. +183559,"Tralopyril is a pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has a role as an acaricide, an insecticide and an antifouling biocide. It is an organochlorine acaricide, an organochlorine insecticide, an organofluorine acaricide, an organofluorine insecticide, a member of pyrroles, a nitrile, a member of monochlorobenzenes and an organobromine compound." +92136170,"Alpha-Neup5Gc-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising an alpha-N-glycoloylneuraminyl residue, an alpha-N-acetylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide." +6451159,"N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. It is a monocarboxylic acid amide, an aromatic ether, a member of monofluorobenzenes and a member of (trifluoromethyl)benzenes. It derives from a benzylamine." +168038,"(22S)-22-hydroxycholesterol is an oxysterol that is the 22S-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +8271,"Mephobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant." +91825733,"20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 20-methyl-3-oxopregna-4,17-dien-21-oic acid. It is a conjugate acid of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-)." +3702657,Hydrogenselenite is a selenium oxoanion. It is a conjugate base of a selenous acid. It is a conjugate acid of a selenite(2-). +74603325,Carboxyibuprofen(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen. +6537101,Trans-coniferyl alcohol diacetate is a phenyl acetate that is the diacetate derivative of coniferol. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a coniferol. +50909838,"Heptosyl-(KDO)2-lipid A is a lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a heptosyl-(KDO)2-lipid A(6-)." +71768142,(R)-2-hydroxyhexadecanoate is the R-enantiomer of 2-hydroxyhexadecanoate. It is a 2-hydroxyhexadecanoate and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (S)-2-hydroxyhexadecanoate. +637203,"(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol is a 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a 3beta-sterol, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 9-hydroxy steroid." +44441888,3-hydroxyoctanoyl-CoA is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-hydroxyoctanoic acid. It is a conjugate acid of a 3-hydroxyoctanoyl-CoA(4-). +439968,N(2)-succinyl-L-arginine is an N-acyl-L-arginine resulting from the formal condensation of the alpha-amino group of L-arginine with one of the carboxy groups of succinic acid It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-(3-carboxylatopropionyl)-L-arginine(1-). +71581242,(11E)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid. It derives from a trans-vaccenic acid. It is a conjugate acid of an (11E)-octadecenoyl-CoA(4-). +54691348,"Novobiocic acid is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-)." +70697851,"Lancifodilactone F is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a gamma-lactone, a diol and a monocarboxylic acid." +71448961,"3beta-hydroxyatractylon is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has a role as a mouse metabolite and a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound and an organic hydroxy compound." +129626677,"(5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate is a bis(hydroperoxy)icosatetraenoate that is the conjugate base of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid." +6476390,"Camelliol C is a triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua). It is a triterpenoid, a monocyclic compound and a secondary alcohol." +25171947,"1beta-hydroxy arbusculin A is a sesquiterpene lactone that is the 1beta-hydroxy derivative of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has a role as a metabolite and a melanin synthesis inhibitor. It is a sesquiterpene lactone, a diol and an organic heterotricyclic compound. It derives from an arbusculin A." +54564570,Tyr-Ser is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. It derives from a L-tyrosine and a L-serine. +71728432,"5-bromo-4-chloro-3-indolyl beta-D-galactosaminide is an indolyl carbohydrate that is the beta-D-galactosaminide of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a D-galactosaminide and a monosaccharide derivative. It derives from an indoxyl." +91493,6-phospho-D-gluconic acid is a gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has a role as a fundamental metabolite. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate and a 6-phospho-D-gluconate. +444635,3-O-sulfo-beta-D-galactose is a monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has a role as an epitope. It derives from a beta-D-galactose. +10465398,"9-hydroxyundec-10-enoic acid is a hydroxy monounsaturated fatty acid that is undec-10-enoic acid which is substituted by a hydroxy group at position 9. It has been isolated from the leaves of Corchorus olitorius, also known as the medicinal foodstuff moroheiya. It is a secondary alcohol, a hydroxy monounsaturated fatty acid, an olefinic fatty acid and a medium-chain fatty acid." +22544,"Chlordimeform is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant." +21932272,"2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones." +124072,"Tetrahydrocurcumin is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyphenol and a diarylheptanoid. It derives from a curcumin." +11679800,"Ginsenoside Rd is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has a role as a vulnerary, a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an immunosuppressive agent and a plant metabolite. It is a ginsenoside, a beta-D-glucoside and a tetracyclic triterpenoid. It derives from a (20S)-ginsenoside Rg3." +9904,"Nandrolone is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane." +86287502,(R)-3-phosphomevalonic acid is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 3. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-3-phosphonatomevalonate(3-). +44291462,"Bihapten 1 dimethyl ether is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a dimethoxybenzene." +145864758,"Ouabagenin(1-) is conjugate base of ouabagenin; major species at pH 7.3. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabagenin." +3157,"Doxazosin is a member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of quinazolines, a N-acylpiperazine, a N-arylpiperazine, a benzodioxine, a monocarboxylic acid amide and an aromatic amine." +11284033,"Caseamemebrol B is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol." +56928007,"P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-) is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate It is a conjugate base of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate." +51351767,D-GalpNAc-(1->3)-D-GalpNAc is a disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage. It is an amino disaccharide and a galactosamine oligosaccharide. +44260125,N-docosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl It has a role as a mouse metabolite. It is a sphingomyelin 40:1 and a sphingomyelin d18:1. It derives from a docosanoic acid. +44566799,"Halistanol sulfonic acid G is a steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate G(3-). It derives from a hydride of a 5alpha-ergostane." +23615232,D-allose 6-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-allose 6-phosphate. +123131544,L-tetrahomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tetrahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a tetrahomomethionine zwitterion. It is a tautomer of a L-tetrahomomethionine. +656882,"4-hydroxymethylsalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. It is a member of benzaldehydes, a member of phenols and an aromatic primary alcohol. It derives from a salicylaldehyde." +3532,"Guvacine is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, a pyridine alkaloid and a secondary amino compound." +5461139,"Crepenynate is a long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a (9Z)-octadec-9-en-12-ynoic acid." +86583392,"(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, a secondary alcohol, an epoxide, an enone and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate." +5460481,Dipyrromethane cofactor is a tetracarboxylic acid. It has a role as a cofactor and a prosthetic group. It is a conjugate acid of a dipyrromethane cofactor(4-). It derives from a hydride of a dipyrromethane. +11519069,Umeclidinium bromide is a quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist. It is a quaternary ammonium salt and an organic bromide salt. It contains an umeclidinium. +6912226,"Ionomycin is a very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes. It has a role as a metabolite and a calcium ionophore. It is an enol, a cyclic ether, a very long-chain fatty acid and a polyunsaturated fatty acid." +11988263,CDP-4-dehydro-6-deoxy-D-glucose is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-D-glucose(2-). +6857680,L-gulonate is the L-enantiomer of gulonate. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate base of a L-gulonic acid. +70679173,N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +99207,"Epsilon-rhodomycinone is a carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is a tetracenomycin, a polyphenol, a carbopolycyclic compound, a member of tetracenequinones and a methyl ester." +71718795,"Viscumneoside V is a viscumneoside that is viscumneoside III in which the primary hydroxy group of the beta-D-apiofuranosyl moiety has itself been converted to the corresponding beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a viscumneoside III, a homoeriodictyol and a beta-D-apiose." +49830468,"N-[5-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-indazol-3-yl]-N(2),N(2)-dimethylglycinamide is a member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of indazoles, a member of triazoles, a secondary carboxamide, a tertiary amino compound and a member of benzenes." +21119850,"(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol is a pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1. It is a pentol and a primary amino compound. It is a conjugate base of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+)." +25010756,(E)-6-(methylsulfanyl)hexanal oxime is a 6-methylthiohexanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 6-(methylsulfanyl)hexanal oxime. +53480952,"Lysophosphatidylethanolamine (20:4(8Z,11Z,14Z,17Z)/0:0) is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid." +25126798,"Ruxolitinib is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine and a member of pyrazoles." +86583378,1-oleoyl-sn-glycero-3-phosphoglycerol is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoglycerol(1-). +245469,"17beta-hydroxy-2alpha,17-dimethylestr-4-en-3-one is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane." +11621620,1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +194080,6-acetamido-2-oxohexanoic acid is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It derives from a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexanoate. +69068,Ubiquinone-0 is a derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has a role as an Escherichia coli metabolite and a human metabolite. +112092,"11-deoxycorticosterone-21-hemisuccinate is a dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester and a hemisuccinate. It derives from an 11-deoxycorticosterone and a succinic acid." +91846834,"Alpha-D-GalN-(1->4)-[alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region." +90657330,1-(methylthio)ribulose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 1-(methylthio)ribulose 5-phosphate. +86289637,"UDP-alpha-D-galactosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-galactosamine." +6443755,"Guaiacylglycerol beta-coniferyl ether is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol." +52925079,1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion. +49859575,"1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a phosphatidylglycerol 32:0(1-) and a 1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is a conjugate base of a 1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)." +68570,"17alpha-estradiol is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It is a 17alpha-hydroxy steroid, a 3-hydroxy steroid and an estradiol." +72193759,"(R)-3-hydroxyhexacosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxycerotoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexacosanoyl-CoA." +56927735,"L-cystine anion is the L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups. It is the major microspecies at pH > 9.4. It has a role as a human metabolite. It is a conjugate base of a L-cystine." +24905142,"PP121 is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a pyrrolopyridine, a member of cyclopentanes and an aromatic amine." +11966251,"2,5-dichloro-4-oxohex-2-enedioate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. It derives from a 4-oxohex-2-enedioate. It is a conjugate base of a 2,5-dichloro-4-oxohex-2-enedioic acid." +101524168,"2,3-dihydroxybenzoic acid 3-O-beta-D-xyloside is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has a role as a plant metabolite. It is a beta-D-xyloside and a monohydroxybenzoic acid. It derives from a 2,3-dihydroxybenzoic acid." +122164839,"4-vinylguaiacol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-vinylguaiacol sulfate." +16725726,"GSK690693 is a member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, a member of piperidines, a 1,2,5-oxadiazole, an aromatic ether, a tertiary alcohol, an acetylenic compound, an aromatic amine and a primary amino compound." +17434,"Mecarbam is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester." +24796648,(3Z)-9-methyldec-3-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-9-methyldec-3-en-1-yl sulfate. +5281115,"(9Z,11E,13E)-octadeca-9,11,13-trienoic acid is a conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in cis, trans and trans configurations, respectively." +533,Selane is a selenium hydride and a mononuclear parent hydride. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a selenonium. It is a conjugate acid of a selanide. +23679005,Potassium 4-hydroxy-3-methoxybenzene-1-sulfonate is an organic potassium salt having 4-hydroxy-3-methoxybenzene-1-sulfonate as the counterion. Commonly used as an expectorant. It has a role as an expectorant. It is an organosulfonate salt and a potassium salt. It contains a 4-hydroxy-3-methoxybenzene-1-sulfonate. +9547058,1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion. +54758553,3-(methylthio)acryloyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)acryloyl-CoA. +6993189,"(S)-butane-1,2-diol is a butane-1,2-diol of S-configuration. It is an enantiomer of a (R)-butane-1,2-diol. It derives from a hydride of a butane." +590774,"Ethofumesate-2-keto is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone." +129626817,"(24S)-hydroxycholestanol is a cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. It is a 3beta-hydroxy steroid, a cholestanoid and a 24-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol." +25201719,4-methylene-L-glutamine zwitterion is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a 4-methylene-L-glutamine. +439459,(2R)-homocitric acid is the (R)-enantiomer of homocitric acid. It is a conjugate acid of a (2R)-homocitrate(3-). It is an enantiomer of a (2S)-homocitric acid. +71464664,"Glu-Ile-Val is a tripeptide composed of L-glutamic acid, L-isoleucine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-valine." +86398,"Fludioxonil is a member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an androgen antagonist, an estrogen receptor agonist and an antifungal agrochemical. It is a member of benzodioxoles, a member of pyrroles, a nitrile and an organofluorine compound." +2507,"Coelenterazine 2-hydroperoxide is a member of the class of oxidized luciferins that is obtained via formal hydroperoxidation at position 2 of Oplophorus luciferin. It has a role as a member of oxidized luciferins and a marine metabolite. It is an imidazopyrazine, a polyphenol and a peroxol. It derives from an Oplophorus luciferin." +86289510,[8)-alpha-Neu5Ac-(2->]8 is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of eight alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 8). It is an [8)-alpha-Neu5Ac-(2->]n and an amino octasaccharide. +643791,(3Z)-4-hydroxy-3-penten-2-one is an enone that is 3-penten-2-one carrying an additional hydroxy substituent at position 4. It is an enol and an enone. +91828279,(3S)-3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydocosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxydocosanoyl-CoA. +56927833,"Tunicamycin A2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +21920889,2-ethyl-3-ketopentanoic acid is a 3-oxo monocarboxylic acid that is pentanoic acid substituted at positions 2 and 3 by ethyl and oxo substituents respectively. +70697745,"6-desmethyl-N-methylfluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is a lactam, a macrocycle and an aminoglycoside. It derives from a fluvirucin A1." +1833,"O-methylserotonin is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin." +23663553,"Sodium 2-((131)I)iodohippurate is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine." +12049690,4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has R configuration while the remaining stereocentre has S configuration. It is an enantiomer of a 4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol. +7460,"Alpha-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadiene." +70680321,3-hydroxy-3-phenylpropionyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It derives from a 3-hydroxy-3-phenylpropionic acid. It is a conjugate base of a 3-hydroxy-3-phenylpropionyl-CoA(4-). +134716594,"N(1),N(3)-bis[2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2." +91825598,"7-demethylmitomycin B is a member of the family of mitomycins that is mitomycin B in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin, a hemiaminal and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin B(1-)." +129626632,"11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has a role as a rat metabolite. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate." +11832674,"Hederacine B is an alkaloid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a gamma-lactone and a monocarboxylic acid." +11982641,"(2S)-2'-methoxykurarinone is a dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-(-)-kurarinone." +71668319,(6Z)-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is a conjugate base of a (6Z)-octadecenoyl-CoA. +71728409,"Tricin 7-O-[sinapoyl]-glucoside is a glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has a role as a metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a dimethoxyflavone, a cinnamate ester, a monosaccharide derivative and a D-glucoside. It derives from a trans-sinapic acid and a tricin 7-O-glucoside." +124079405,(11R)-11-hydroperoxylinoleate is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11R)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11S)-11-hydroperoxylinoleate. +3652,"Hydroxychloroquine is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug and an anticoronaviral agent. It is an aminoquinoline, an organochlorine compound, a primary alcohol, a secondary amino compound and a tertiary amino compound. It derives from a chloroquine. It is a conjugate base of a hydroxychloroquine(2+)." +57393816,"Sieboldianoside A is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hederagenin." +264070,"3-bromo-beta-lapachone is a benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine. It is a benzochromenone, an organobromine compound and a member of orthoquinones." +39676,"3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound." +102571767,"15(R)-HEPE(1-) is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a long-chain fatty acid anion and a HEPE(1-). It is a conjugate base of a 15(R)-HEPE. It is an enantiomer of a 15(S)-HEPE(1-)." +44629726,"Gibberellin A4(1-) is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A4." +124079407,"Xanthogalenol(1-) is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol." +91855466,"Delta(4)-beta-D-GlcpA-(1->4)-D-GlcpNAc6S is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and an enol." +5282280,2-arachidonoylglycerol is an endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol. It has a role as a human metabolite. It is an endocannabinoid and a 2-acylglycerol 20:4. It derives from an arachidonic acid. +24778639,"1-tetradecanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:6 in which the acyl groups at positions 1 and 2 tetradecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 36:6 and a tetradecanoate ester. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +23421200,D-mannopyranose 6-phosphate(2-) is a D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has a role as a fundamental metabolite. It is a conjugate base of a D-mannopyranose 6-phosphate. +45479578,Phosphinomethylisomalate(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is a conjugate base of a phosphinomethylisomalic acid. +86290111,(R)-fenticonazole(1+) is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+). +16109780,"Ardisianoside C is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a trisaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane." +55300606,"Methimazole S-oxide is the S-oxide of methimazole. It is a sulfone and a member of 1,3-dihydroimidazole-2-thiones. It derives from a methimazole." +21910303,2-aminoadipate(2-) is a dicarboxylic acid dianion that is the conjugate base of 2-aminoadipic acid. It is a dicarboxylic acid dianion and an alpha-amino-acid anion. It is a conjugate base of a 2-aminoadipic acid. +54583211,"Nigrasin H is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a plant metabolite. It is an extended flavonoid, a trihydroxyflavone and a furochromene." +12284,"3-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid." +52923882,1-(1Z-hexadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid. +5282933,"2,2,4-trihydroxybutanoic acid is a hydroxybutyric acid that is butyric acid substituted by hydroxy groups at positions 2, 2 and 4. It has a role as a metabolite. It is a triol and a hydroxybutyric acid. It derives from a butyric acid." +10417,"11,12-methyleneoctadecanoic acid is a C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane. It is a carbocyclic fatty acid, a saturated fatty acid and a long-chain fatty acid." +86289251,1-heptadecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of a 1-heptadecylglycerone 3-phosphate(2-). +71464588,"Glu-Thr-Thr-Tyr is a tetrapeptide composed of L-glutamic acid, two L-threonine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-threonine and a L-tyrosine." +135867729,"8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound." +51042206,Plakortolide P is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound. +9876967,"(9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside is a sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 17-hydroxyoleic acid with beta-sophorose. It is an (omega-1)-hydroxy fatty acid, a sophoroside and a sophorolipid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside." +5352072,"O-demethylbuchenavianine is a piperidine alkaloid that consists of 5,7-dihydroxyflavone attached to a 1-methylpiperindin-2-yl moiety at position 8. It is a flavonoid alkaloid isolated from Buchenavia capitata, and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a piperidine alkaloid and a dihydroxyflavone." +520194,"6-acetyl-1,2,3,4-tetrahydropyridine is a tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533 It is a tautomer of a 6-acetyl-2,3,4,5-tetrahydropyridine." +31244,"P-methoxybenzaldehyde is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite." +11199009,"Suaveolindole is a terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a terpenoid indole alkaloid, a sesquiterpenoid and a monocarboxylic acid." +1034,Propanoyl phosphate is the phosphate ester of propanoic acid. It has a role as an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a propanoyl phosphate(2-). +14275341,"1-myristoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has myristoyl and oleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-myristoyl-2-oleoylglycerol and a tetradecanoate ester. It is an enantiomer of a 2-oleoyl-3-myristoyl-sn-glycerol." +56927982,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an organic molecular entity and an amino tetrasaccharide." +25202989,"1,6-kestotetraose is a branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. It derives from a sucrose." +9966,4-trifluoromethylbenzoic acid is a benzoic acid carrying a 4-trifluoromethyl substituent. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes. +86289868,"(3R)-3,17-dihydroxymargaric acid is a dihydroxy monocarboxylic acid that is 17-hydroxymargaric acid (17-hydroxyheptadecanoic acid) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 17-hydroxymargaric acid." +122164847,"12,20-dioxoleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a leukotriene anion, a hydroxy monocarboxylic acid anion, a polyunsaturated fatty acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 12,20-dioxoleukotriene B4." +49852389,"(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is an enantiomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." +122198248,"(4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17S. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate." +3477029,"Scytalone is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin." +91666326,"(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-15-acetoxy-5,6-epoxylathyr-12-en-3-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester." +70698362,"(25R)-Delta(4)-dafachronate is a steroid acid anion that is the conjugate base of (25R)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(4)-dafachronic acid." +47782,Chrysen-2-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen. +24892762,3'-phosphoadenylyl selenate is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has a role as a mouse metabolite. It is an organoselenium compound and an adenosine bisphosphate. It derives from an adenosine. +967,"Orotic acid is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil. It is a conjugate acid of an orotate." +136273288,"Poly[d(TTC)].poly[d(GAA)] is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)]." +54706667,"1,4-dihydroxy-2-naphthoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1,4-dihydroxy-2-naphthoic acid." +91482,"2-hydroxyphenylalanine is a phenylalanine derivative that is phenylalanine carrying a hydroxy substituent at position 2 on the benzene ring. It is a phenylalanine derivative, a member of phenols and a non-proteinogenic alpha-amino acid." +131708342,N-[(3R)-jasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-jasmonyl]-L-isoleucine. +71581026,"Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)." +447989,(5S)-5-(carboxymethyl)-L-proline is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-). +90659833,3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide is the organosulfate oxoanion that is N-acetylated 6-O-sulfonato-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide. +53262374,"Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +71627306,Trans-2-docosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-docosenoyl-CoA. It is a conjugate base of a trans-2-docosenoyl-CoA. +71627149,"Bastadin 5 is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol." +91825747,"(25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-) is a steroid acid anion that is the conjugate base of (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid." +124202376,N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-) is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. +131953112,"All-trans-4-oxo-18-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 18. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-18-hydroxyretinoate." +92136176,"Luxol fast blue MBS (acid form) is a metallophthalocyanine consisting of a phthalocyanine-disulfonic acid bound to a central copper atom. Used in the form of an arylguanidinium salt as a histological dye. It has a role as a fluorochrome and a histological dye. It is a member of metallophthalocyanines, an arenesulfonic acid and a copper coordination entity. It is a conjugate acid of a Luxol fast blue MBS(2-)." +444941,"Alpha-ribazole 5'-phosphate is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-)." +162861,"Alkali Blue G is an aminobenzenesulfonic acid that is 2-aminobenzenesulfonic acid in which one of the amino hydrogens is replaced by a 4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl} group. It has a role as a fluorochrome and a histological dye. It is an imine, an aminobenzenesulfonic acid, a substituted aniline and an olefinic compound. It is a conjugate acid of a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate." +131708302,"Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Ile-Tyr-Trp-Phe-Phe-Asp-Phe is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages." +5460299,"L-glutamate(1-) is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-glutamic acid. It is a conjugate acid of a L-glutamate(2-). It is an enantiomer of a D-glutamate(1-)." +86289767,Mbas#10 is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid. +50909801,"Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide." +71581097,"(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA." +25203168,"(4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine is a L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of L-glutamine with one of the amino groups of 2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethan-1-amine. It has a role as a bacterial metabolite. It is a L-glutamine derivative, a member of furans, a primary amino compound and an aromatic ether." +5283327,Oct-5-enal is a monounsaturated fatty aldehyde that is octanal which has undergone formal dehydrogenation to give a double bond between positions 5 and 6. It is a monounsaturated fatty aldehyde and a volatile organic compound. +72193731,"Decanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of decanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a decanedioyl-CoA." +6483057,"2-arachidonyl glyceryl ether is a monoalkylglycerol that is glycerol which is substituted by a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl group at position 2. It is a monoalkylglycerol, an endocannabinoid and a 2-alkylglycerol." +8076,2-ethoxyethanol is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a hydroxyether and a primary alcohol. It derives from an ethylene glycol. +5319925,"Cudraflavone B is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is an extended flavonoid, a pyranochromane and a trihydroxyflavone." +13847803,"12-(octadecanoyloxy)octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester, a monocarboxylic acid and a 12-hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(octadecanoyloxy)octadecanoate." +70698319,Salvianin(2-) is a dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is a conjugate base of a salvianin. +118987302,"6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, an azabicycloalkane and a pyrimidone." +6440510,"(R,R)-asenapine maleate is a maleate salt obtained by combining equimolar amounts of (R,R)-asenapine and maleic acid. It contains a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine maleate." +71464668,"Ile-Leu-Val-Tyr is a tetrapeptide composed of L-isoleucine, L-leucine, L-valine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine, a L-valine and a L-tyrosine." +134716707,"7-deoxyloganetic alcohol is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and a primary alcohol. It derives from a 7-deoxyloganetic acid." +47326,"Fenpropathrin is a cyclopropanecarboxylate ester obtained by formal condensation between 2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2,3,3-tetramethylcyclopropanecarboxylic acid." +6041,"Phenylephrine is a member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a protective agent, a vasoconstrictor agent, a sympathomimetic agent and a nasal decongestant. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols. It is a conjugate base of a phenylephrine(1+)." +9860484,Ytterbium(III) chloride is the trichloride salt of ytterbium(III). It has a role as a NMR shift reagent. It contains a ytterbium(3+). +86583449,1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine. +20843328,"(9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is an octadecanoid, a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It is a conjugate acid of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate." +135398654,"Sapropterin is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). It has a role as a coenzyme, a diagnostic agent, a human metabolite and a cofactor." +6438345,"Thiazole orange is a cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. It has a role as a fluorochrome. It contains a thiazole orange cation." +14466152,"Tatridin A is a germacrane sesquiterpenoid in which the 10-membered ring contains one E- and one Z- double bond and is fused to a 3-methylenedihydrofuran-2(3H)-one moiety. It has been isolated from Artemesia arbuscala, Anthemis altissima and Tanacetum vulgare. It has a role as a metabolite. It is an organic heterobicyclic compound, a gamma-lactone, a diol and a germacrane sesquiterpenoid." +6992930,Met-Gly is a dipeptide formed from L-methionine and glycine residues. It has a role as a metabolite. It derives from a L-methionine and a glycine. +53480960,2-[(9Z)-hexadecenoyl]glycerol is a monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. It derives from a palmitoleic acid. +247,"Glycine betaine is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium." +6454902,Allolactose is a glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has a role as an Escherichia coli metabolite. +10073682,"Guangsangon L is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, an aromatic ketone and a dihydroxybenzaldehyde." +86289339,Licodione(1-) is a phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a licodione. +5280884,"Prostaglandin J2 is a member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer). It has a role as a human metabolite. It derives from a prostaglandin D2. It is a conjugate acid of a prostaglandin J2(1-)." +3084169,Phosphonic acid is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a phosphonate(1-). It is a tautomer of a phosphorous acid. +9916153,"YW3548 is a terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has a role as a fungal metabolite and a glycerophosphoinositol synthesis inhibitor. It is a terpene lactone, a tertiary alcohol and an olefinic compound." +6023583,"Pyrifenox is an oxime O-ether that is the O-methyloxime of 2',4'-dichloro-2-(3-pyridyl)acetophenone. A fungicide used for control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an oxime O-ether and a member of pyridines." +46926266,"Nocardicin A(1-) is an alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group. It is a conjugate base of a nocardicin A. It is a conjugate acid of a nocardicin A(2-)." +129626623,"11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate is a trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid." +11178395,"Leucosesterterpenone is a sesterterpenoid isolated from Leucosceptrum canum. It has been shown to exhibit anti-angiogenic and inhibitory activity against prolyl endopeptidase ( EC 3.4.21.26 ). It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, a terpene ketone, a secondary alcohol, an organic heterotricyclic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +23667548,"Sodium ascorbate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has a role as a water-soluble vitamin, a vitamin C, a food antioxidant, a flour treatment agent, a coenzyme, a plant metabolite, a human metabolite, a Daphnia magna metabolite and a reducing agent. It contains a L-ascorbate." +77093,"2,4,6-trihydroxybenzophenone is a benzenetriol that is benzophenone in which one of the phenyl groups is substituted at by hydroxy groups at positions 2, 4, and 6. It is a benzenetriol and a hydroxybenzophenone. It is a conjugate acid of a 2,4,6-trihydroxybenzophenone(1-)." +135563705,"2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-) is an organic anion resulting from the deprotonation of the 3-hydroxy group of 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one; major microspecies at pH 7.3. It is a conjugate base of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one." +70698367,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-GlcpNAc6S is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate." +42607457,1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion. +45266599,Caffeoyl-CoA(4-) is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a caffeoyl-CoA. +25243940,Gibberellin A44 (2-) (diacid form) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A44 (diacid form). It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A44 diacid. +18364326,"12-oxododecanoate is a omega-oxo fatty acid anion that is the conjugate base of 12-oxododecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 12-oxododecanoic acid." +21596453,Dihydrosterigmatocystin is a sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has a role as a metabolite and a carcinogenic agent. It is a member of sterigmatocystins and a cyclic acetal. +382555,"Bornane-2,6-dione is a diketone that is bornane bearing two oxo substituents at positions 2 and 6. It derives from a hydride of a bornane." +23724657,"Malonylglycitin is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a methoxyisoflavone. It derives from a glycitin." +132472319,"16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate." +90658498,"(E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-)." +42633347,"GSK2181236A is a biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a member of biphenyls, an aromatic ether, a member of pyridines, a member of pyrazoles, a monocarboxylic acid and an organofluorine compound." +597,"Cytosine is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine." +56928085,"Staphyloxanthin is a xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the characteristic yellow-golden colour which gives the bacterium Staphylococcus aureus its name. It has a role as an antioxidant, a biological pigment, a virulence factor and a metabolite. It is a xanthophyll, a D-aldohexose derivative, a triol, a fatty acid ester and an apo carotenoid triterpenoid. It derives from a beta-D-glucose and a 12-methyltetradecanoic acid." +92207221,"D-O,2,3-trimethyltyrosine is an O,2,3-trimethyltyrosine that has D-configuration at the 2-position. It is an O,2,3-trimethyltyrosine and a D-tyrosine derivative. It is an enantiomer of a L-O,2,3-trimethyltyrosine." +5282106,"N-oleoyldopamine is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a transient receptor potential vanilloid type 1 (TRPV1) receptor agonist. It has a role as a TRPV1 agonist. It is a fatty amide, a secondary carboxamide and a member of catechols. It derives from a dopamine and an oleic acid." +169132,Isophorone diisocyanate is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It derives from an isophorone. +24699,1-monostearoylglycerol is a 1-monoglyceride that has stearoyl as the acyl group. It has a role as an algal metabolite and a Caenorhabditis elegans metabolite. +5280448,Calycosin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-). +4308451,17-hydroxymargaric acid is an omega-hydroxy-long-chain fatty acid that is heptadecanoic acid (margaric acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It derives from a heptadecanoic acid. +72551553,"(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA." +56926295,"Withalongolide N is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3alpha-hydroxy steroid, a monosaccharide derivative and a steroid saponin." +6971075,3-nitropropanoate is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-nitropropanoic acid. It is a tautomer of a 3-aci-nitropropanoate. +26601202,Ecgononium methyl ester(1+) is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ecgonone methyl ester. +56927797,"DTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-glucose." +135398633,"GTP is a guanosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a conjugate acid of a GTP(3-)." +10888489,Cis-(S)-nicotine N(1')-oxide is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the same side of the pyrrolidine ring as the pyridine substituent. The major species at pH 7.3. +442397,"Fisetinidol is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan." +84878,Oxidonitrogen(1+) is a monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide. It is a nitrogen oxide and a monovalent inorganic cation. +896,"Melatonin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine." +90659814,Beta-D-glucosyl-(1<->1')-N-[(17Z)-hexacosenoyl]sphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid. +11522311,"Phoyunbene A is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a polyphenol and a member of methoxybenzenes." +11661102,"Epi-isochromophilone II is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a chloro group at position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3, a hydroxy group at position 7, a methyl group at position 7 and a 2-oxopropyl group at position 8. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, an enone, a methyl ketone, an organochlorine compound and a tertiary alpha-hydroxy ketone." +50986097,Neurosporaxanthin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3. It is a conjugate base of a neurosporaxanthin. +8771,Tetradecyl sulfonic acid is an alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid. It is a conjugate base of a tetradecyl sulfate. +5247361,O-phosphonatooxyserine(2-) is an organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group. It is a conjugate base of an O-phosphoserine. +56927997,CMP-pseudaminate is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. It derives from a pseudaminate. It is a conjugate base of a CMP-pseudaminic acid. +3457,"6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It derives from a uracil." +72551449,"Isorhamnetin 4'-O-beta-L-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin." +439482,"[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine is a dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is a dipeptide, a member of benzodioxoles and a N-acylglycine. It contains a glycino group." +119593,Pentosidine is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has a role as a cross-linking reagent and a biomarker. It is an imidazopyridine and a non-proteinogenic L-alpha-amino acid. +129626751,"Pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide is a pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. It is a pyridine nucleotide, a nucleoside 5'-monophosphate and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-)." +56928013,"(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)." +16534,Spirit blue is a hydrochloride obtained by combining the free base of spirit blue with one equivalent of hydrochloric acid. It has a role as a dye. It contains a spirit blue(1+). +102515391,"4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol is a 3beta-sterol that is 24-methylidenelophenol in which the methyl group at position 4 has been oxidised to the corresponding hydroxymethyl group. It is a 3beta-hydroxy steroid, a 3beta-sterol and a Delta(7)-sterol. It derives from a 24-methylidenelophenol. It derives from a hydride of a stigmastane." +24778878,"1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid." +50909800,Achromobactin free acid is a tetracarboxylic acid obtained by protonation of the four carboxylate groups of achromobactin. A siderophore biosynthesized by prokaryotes. It has a role as a siderophore. It is a tetracarboxylic acid and a N-acyl hemiaminal. It is a conjugate acid of an achromobactin. +13074022,"(Z,S)-cinerolone is a beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a secondary allylic alcohol and a monoterpenoid." +16091058,"Attenoside is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to two disaccharide units at C-3 and C-20. It has a role as a metabolite. It is a disaccharide derivative, a diterpene glycoside and a sophoroside." +5870,"Estrone is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an estrane." +8944,"Anileridine is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+)." +71684549,N-nervonoyltaurine is a fatty acid-taurine conjugate derived from nervonic acid. It derives from a (15Z)-tetracosenoic acid. It is a conjugate acid of a N-nervonoyltaurine(1-). +3985,1-octadecylglycero-3-phosphocholine is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite. +49852343,Alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is a branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position. It has a role as an epitope. +56833861,"Bruceolline M is an indole alkaloid that is 1H-indole substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a ketone, a tertiary alcohol, a N-glycosyl compound and a tertiary alpha-hydroxy ketone." +53355583,"(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-diacetoxy-5,6-epoxylathyr-12-en-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester." +54581245,"Gordonoside L is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane." +25245653,Undecaprenyl phosphate(2-) is dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an undecaprenyl dihydrogen phosphate. +121596238,"N-acetyl-1-methyl-L-histidinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-1-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-1-methyl-L-histidine." +5283125,"Leukotriene B5 is a leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R)-hydroxy substituents. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a rat metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a leukotriene B5(1-)." +15108350,"26-hydroxycholest-4-en-3-one is a cholestanoid that consists of 3-oxocholest-4-ene bearing a hydroxy substituent at position 26. It is a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one." +72752,"Nuclear fast red free acid is a member of the class of hydroxyanthraquinones that is 1,3-dihydroxyanthraquinone carrying additional sulfo and amino substituents at positions 2 and 4 respectively. The sodium salt is the histological dye 'nuclear fast red' It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine and a dihydroxyanthraquinone. It is a conjugate acid of a nuclear fast red(1-)." +2146,"Aminoguanidine is a one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines and a one-carbon compound." +51351738,Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc is a branched amino octasaccharide comprising two beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via a (1->3) linkage. It is a glucosamine oligosaccharide and an amino octasaccharide. +91847572,"Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is an amino trisaccharide composed of 2-acetamido-4-O-sulfo-beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl, and alpha-D-mannopyranose residues coupled in sequence by (1->4) and (1->2) glycosidic bonds. It is an oligosaccharide sulfate, an amino trisaccharide and a member of acetamides." +441867,"Neriifolin is a cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has a role as a cardiotonic drug, a toxin and a neuroprotective agent. It derives from a digitoxigenin." +441097,"DTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3-dehydro-4,6-dideoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-)." +134692064,"Hapten OTAb is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound, a phenylalanine derivative and a diastereoisomeric mixture. It derives from an ochratoxin A." +138453913,Xi-progoitrin is a hydroxy-alkenylglucosinolic acid in which a 3-hydroxybut-1-en-4-yl group is attached to the carbon of the oxime sulfate moiety. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a gluconapin. It is a conjugate acid of a xi-progoitrin(1-). +54703377,"4-acetamidosalicylate is an amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is an amidobenzoate and a monohydroxybenzoate. It derives from a 4-acetamidosalicylic acid." +52951756,"15-hydroxyazadiradione is a limonoid that is azadiradione substituted by a hydroxy group at position 15. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol. It derives from an azadiradione." +6946312,M-toluate is a toluate that is the conjugate base of m-toluic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a m-toluic acid. +66755,"2-ethoxyphenol is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 ℃), high-boiling (216-217 ℃) smoke flavour compound. It has a role as a flavouring agent. It is an aromatic ether, a volatile organic compound and a member of phenols. It derives from a catechol." +92805,"Hyocholic acid is a trihydroxy-5beta-cholanic acid in which the three hydroxy substituents are located at the 3alpha-, 6alpha- and 7alpha-positions. It has a role as a mouse metabolite, a human urinary metabolite and a rat metabolite. It is a C24-steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a member of muricholic acids. It is a conjugate acid of a hyocholate." +33741,"(R,R)-tramadol is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist, a serotonin uptake inhibitor and a metabolite. It is a conjugate base of a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol." +71296202,Kanamycin D(3+) is an organic cation obtained by protonation of the primary amino groups of kanamycin D. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin D. +5364513,(E)-16-octadecenoic acid methyl ester is a fatty acid methyl ester obtained by formal condensation of the carboxy group of (16E)-octadec-16-enoic acid with methanol. +90659890,"(2S)-methylsuccinyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-methylsuccinyl-CoA." +1788,"5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole is an isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position. It has a role as an antiviral agent. It is a member of isoxazoles and a member of monochlorobenzenes." +3342,"Fenoprofen is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a conjugate acid of a fenoprofen(1-)." +29307,"Isoxathion is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 5-phenylisoxazol-3-ol." +70679038,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is a linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +86289736,"Monacolin L acid is a polyketide obtained by hydrolysis of the pyranone ring of monacolin L. It has a role as an Aspergillus metabolite. It is a dihydroxy monocarboxylic acid, a polyketide and a member of hexahydronaphthalenes. It derives from a monacolin L. It is a conjugate acid of a monacolin L carboxylate." +11968030,"Amphotericin B methyl ester is the methyl ester of amphotericin B. It has a role as an antifungal agent, an antiinfective agent and a metabolite. It is a macrolide, a monosaccharide derivative and a methyl ester. It derives from an amphotericin B." +5310999,"(1R,2R,5S)-AH23848 is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have R-, R- and S-configuration respectively. It is a conjugate acid of a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848." +16155688,"Phelligridimer A is a macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a fungal metabolite. It is a polyphenol, a furopyran, a delta-lactone and a macrocycle." +57397367,"3beta,6beta,23-trihydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is oleanolic acid substituted by additional hydroxy groups at positions 6 and 23. It has been isolated from Kalopanax pictus. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from an oleanolic acid." +71296203,N-docosanoylsphingosine-1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a N-docosanoylsphingosine-1-phosphate. +6441886,"1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +40468194,Dexamethasone phosphate(2-) is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is a conjugate base of a dexamethasone phosphate. +165224,"1-isothiocyanato-6-(methylsulfanyl)hexane is a isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, an EC 4.1.1.17 (ornithine decarboxylase) inhibitor and a neuroprotective agent. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of a hexane." +12854713,"(2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It is an enantiomer of a (2S,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine." +126843508,12-sulfojasmonate is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion. +122391284,"12-oxo-6-trans-leukotriene B4(1-) is a leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 12-oxo-6-trans-leukotriene B4." +25244769,Allysine zwitterion is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an allysine. +10985331,"Lejimalide B is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine." +457928,"Bevirimat is a pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb Syzygium claviflorum. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems. It has a role as a metabolite and a HIV-1 maturation inhibitor. It is a pentacyclic triterpenoid, a dicarboxylic acid monoester and a monocarboxylic acid. It derives from a betulinic acid." +9958472,"3-iodo-4-aminobenzyl-5'-N-methylcarboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodo-4-aminobenzyl group. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine." +7015685,Epsilon-(gamma-glutamyl)lysine is an N(6)-acyl-L-lysine derivative in which the acyl group is specified as gamma-glutamyl. It is a tautomer of an epsilon-(gamma-glutamyl)lysine dizwitterion. +5483872,"Metominostrobin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino)(2-phenoxyphenyl)acetic acid with the amino group of methylamine. Used for the control of Pyricularia oryzae on rice crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an aromatic ether, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent." +90658177,Malvidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of malvidin; major species at pH 7.3. It is a conjugate base of a malvidin. +50909842,Beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is a branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope. +50909803,Alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol is a glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol. +9548612,"Grayanotoxin I is a tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has a role as a phytotoxin, an antihypertensive agent, a metabolite and a neuromuscular agent. It is a tetracyclic diterpenoid, a pentol, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a hydride of a grayanotoxane." +53355695,"(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone." +70914,N-acetyl-L-glutamic acid is an N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-glutamic acid. It derives from a L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(1-). +53477575,"N(6)-[N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl]lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide is a tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tetrapeptide, a C-nitro compound, a member of furans and a member of indoles." +4369536,"5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)pyrazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor. It is a member of pyrazoles, a member of resorcinols, a member of monochlorobenzenes, a monomethoxybenzene and an aromatic amide." +62725,"2-isobutylthiazole is a 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has a role as a flavouring agent, a pheromone and a Maillard reaction product." +46931148,"Ditrans,polycis-dodecaprenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of ditrans,polycis-dodecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It derives from a ditrans,polycis-dodecaprenyl phosphate(2-). It is a conjugate base of a ditrans,polycis-dodecaprenyl diphosphate." +10721542,"Globostellatic acid C is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-)." +11061531,N-(5'-adenylyl)morpholine is an organic phosphoramidate obtained by formal condensation of the phosphate group of AMP with the amino group of L-morpholine. It has a role as a Mycoplasma genitalium metabolite. It is a member of morpholines and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate. +439368,(R)-pantolactone is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and two methyl groups at position 4 (the R-stereoisomer). It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-pantoic acid. +12200,"1,3-dinitroglycerol is a dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has a role as a vasodilator agent. It is a dinitroglycerol and a secondary alcohol." +136661907,Benzo scarlet 4BNS(3-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is a conjugate base of a benzo scarlet 4BNS free acid. +5911,"1,1-dimethyl-4-phenylpiperazinium iodide is a N-arylpiperazine, a quaternary ammonium salt, a piperazinium salt and an organic iodide salt. It has a role as a nicotinic acetylcholine receptor agonist." +119184,"CNDAC is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxycytidine having a cyano group in the 2'-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. It has a role as an antineoplastic agent, a drug metabolite and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and a nitrile." +1052,"Pyridoxamine is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+)." +91666413,"15-deoxy-Delta(12,14)-prostaglandin J2-2-glyceryl ester is a 2-monoglyceride resulting from the condensation of the carboxy group of 15-deoxy-Delta(12,14)-prostaglandin J2 with the hydroxy group at position 2 of glycerol. It is a prostaglandins J and a 2-monoglyceride. It derives from a 15-deoxy-Delta(12,14)-prostaglandin J2." +150996,2-methylacetoacetic acid is a 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group. It derives from a butyric acid and an acetoacetic acid. It is a conjugate acid of a 2-methylacetoacetate. +25246192,UDP-N-acetyl-alpha-D-mannosaminouronate(3-) is a UDP-N-acetyl-D-mannosaminouronate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosaminouronic acid. +285033,"Omacetaxine mepesuccinate is a cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has a role as an antineoplastic agent, a protein synthesis inhibitor, an apoptosis inducer and an anticoronaviral agent. It is an alkaloid ester, a tertiary alcohol, an organic heteropentacyclic compound and an enol ether. It derives from a cephalotaxine." +4473082,"Gamma-hydroxyarginine is a hydroxyarginine in which the hydroxy group is located at position 4. It is a hydroxyarginine, a secondary alcohol, a non-proteinogenic alpha-amino acid and a member of guanidines." +10027278,"OSU-03012 is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug." +3423467,Carbamoyl phosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a carbamoyl phosphate. +448701,"7,8-didemethyl-8-hydroxy-5-deazariboflavin is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has a role as a prosthetic group. It derives from a riboflavin. It is a conjugate acid of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-)." +54728538,"Nocamycin I is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl ester of nocamycin E. It has a role as an antibacterial agent and a bacterial metabolite. It is a spiroketal, a methyl ester, a gamma-lactam, an organic heterotricyclic compound, an olefinic compound, an enol and a member of tetramic acids. It derives from a nocamycin E. It is a conjugate acid of a nocamycin I(1-)." +10787,"Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite." +6918456,"5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate is a member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is an acetate ester, a member of cyclopropanes, a ketone, a member of monofluorobenzenes, a tertiary amino compound and a thienopyridine." +71581017,"3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol." +77411,"1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione is a derivative of isocyanuric acid having a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. It derives from an isocyanuric acid." +72193817,(R)-3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxybehenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydocosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybehenoyl-CoA. +9546749,"1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion." +55285017,D-lyxosylamine is a hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group It has a role as a plant metabolite. It derives from a D-lyxopyranose. +53355789,"Lamesticumin E is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a methyl ester." +25246047,(R)-3-sulfolactate is an organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a (R)-3-sulfolactic acid. +5281931,(2E)-3-(methoxycarbonyl)pent-2-enedioic acid is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid and a methyl ester. It derives from a (Z)-glutaconic acid. It is a conjugate acid of a (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-). +756,"Glycolaldehyde is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a fundamental metabolite and a human metabolite. It is a tautomer of a (Z)-1,2-ethenediol." +27661,Isosorbide mononitrate is a nitrate ester and a glucitol derivative. It has a role as a nitric oxide donor and a vasodilator agent. +8030,"Thiophene is a monocyclic heteroarene that is furan in which the oxygen atom is replaced by a sulfur. It has a role as a non-polar solvent. It is a mancude organic heteromonocyclic parent, a member of thiophenes, a monocyclic heteroarene and a volatile organic compound." +8257,"3-hydroxy-3-methylbut-1-ene is a tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has a role as a fragrance, a pheromone, a plant metabolite and an animal metabolite. It is a tertiary alcohol and an olefinic compound. It derives from a hydride of a 3-methylbut-1-ene." +23462,"L-cysteine hydrochloride hydrate is a hydrate that is the monohydrate form of L-cysteine hydrochloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteine hydrochloride." +102571774,"18-HEPE(1-) is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 18-HEPE." +52931139,N-pentadecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 33:1. It derives from a pentadecanoic acid. +40578311,Methamphetamine(1+) is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine. +71464519,"Ala-Leu-Leu-Thr is a tetrapeptide composed of L-alanine, two L-leucine units, and L-threonine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-threonine." +440303,"3-deoxy-D-glycero-hexo-2,5-diulosonic acid is a dioxo monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-deoxy-D-glycero-hexo-2,5-diulosonate." +639665,"Xanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has a role as a metabolite, an apoptosis inducer, an antineoplastic agent, an antiviral agent, an EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor and an anti-HIV-1 agent. It is a member of chalcones, a polyphenol and an aromatic ether. It is a conjugate acid of a xanthohumol(1-)." +86289724,(18R)-18-hydroxynonadecanoic acid is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid. +4775,"4-phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate." +5281727,"Pterostilbene is a stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'. It has a role as a metabolite, an antioxidant, an antineoplastic agent and a neurotransmitter. It derives from a hydride of a trans-stilbene." +126456517,12-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-hexadecenoyloxy]octadecanoate. +92136194,"(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-) is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one." +14389744,"4-hydroxyphenylpyruvic acid oxime is a ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has a role as a fungal metabolite and a marine metabolite. It is a ketoxime, a monocarboxylic acid and a phenol. It derives from a (4-hydroxyphenyl)pyruvic acid." +5259891,Lysinium(2+) is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of a lysinium(1+). +46224600,Colistimethate A(5-) is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A. +91848192,Alpha-L-Fucp-(1->2)-beta-D-Glcp is a glycosylglucose consisting of an alpha-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose. +70678990,"Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and N-acetyl-D-glucosaminyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosaminyl residue. It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +107802,"3-hydroxypentanoic acid is a short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. It is a short-chain fatty acid, a 3-hydroxy fatty acid and a ketone body. It derives from a valeric acid." +118025540,"THZ531 is a member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and 69 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of indoles, an organochlorine compound, a N-acylpiperidine, an aminopyrimidine, an enamide, a secondary carboxamide and a secondary amino compound." +65533,Alpha-D-glucose 1-phosphate is a D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1-phosphate(2-). +3080714,Pelargonidin 3-O-beta-D-glucoside chloride is a member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It contains a pelargonidin 3-O-beta-D-glucoside. +5459912,N-formimidoyl-L-aspartate(2-) is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formimidoyl-L-aspartic acid. +498033,"2-ethylhexyl sulfate(1-) is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate." +52929474,"1-oleoyl-2-myristoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and tetradecanoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-)." +52921645,Alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate is a disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. It is an alditol 5-phosphate and a disaccharide derivative. It derives from a ribitol. +50909843,Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is a linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope. +11312307,C16 phytosphingosine is a sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a hexadecasphing-4-enine. It is a conjugate base of a C16 phytosphingosine(1+). +82017756,"N-(2-chlorobenzyl)-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide is an aromatic amide obtained by the formal condensation of the carboxy group of 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid with the amino group of 2-chlorobenzylamine. It is a member of benzimidazoles, an aromatic amide, a monocarboxylic acid amide and a member of monochlorobenzenes." +137333724,"Asp-Leu-Leu-Gln is a tetrapeptide. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine." +118796938,Tricaine(1+) is an organic cation obtained by protonation of the anilino function of tricaine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tricaine. +9543881,"1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a protein kinase C agonist and a calcium channel agonist. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid." +49792020,D-alpha-D-Hepp-(1->6)-beta-D-Glcp is a glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has a role as an epitope. +86289810,L-Cys(IAN) zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Cys(IAN). +10650383,"1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium) dibromide is a quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium)." +86289192,"(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-)." +9852981,"Ceftaroline fosamil is a cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It is an iminium betaine, a cephalosporin, a member of 1,3-thiazoles, an oxime O-ether, a member of thiadiazoles and an organic phosphoramidate. It derives from a ceftaroline." +9957785,"Beta-D-Galp-(1->4)-beta-D-Glcp-(1->3)-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and D-glucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-lactose." +54730538,5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-) is a monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is a conjugate base of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one. +25258213,"Lycojapodine A is an alkaloid isolated from the club moss Lycopodium japonicum and has been shown to exhibit acetylcholinesterase inhibitory and anti-HIV-1 activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an anti-HIV-1 agent. It is an alkaloid, a lactone, a cyclic ketone, a bridged compound and an organic heterotetracyclic compound." +53356511,"Pisonin A is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone." +24775057,"Gelomulide K is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by a 1beta-acetoxy group and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an abietane diterpenoid, an acetate ester, an organic heteropentacyclic compound, an epoxide and a gamma-lactone." +129900406,"(3E,5Z)-dodecadienoyl-CoA is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-dodecadienoic acid. It is a (3E,5Z)-dienoyl-CoA, a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3E,5Z)-dodecadienoyl-CoA(4-)." +91825664,"(2R)-2-hydroxytetradecanoate is a (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2R)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2S)-2-hydroxytetradecanoate." +588,Creatinine is a lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. It has a role as a diagnostic agent and a human metabolite. It is a lactam and an imidazolidinone. It derives from a creatine. +16655287,"Gypsosaponin A is a triterpenoid saponin with quillaic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a carboxylic ester and a triterpenoid saponin. It derives from a quillaic acid. It derives from a hydride of an oleanane." +8616,"Peucedanin is a member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a furanocoumarin, an aromatic ether and a lactone." +71581046,2-hydroxystearoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA. It is a conjugate base of a 2-hydroxystearoyl-CoA. +90659334,"9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-4-en-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)." +86208118,"3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It derives from a 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)." +70698012,"Hydrangenol 4'-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols and a disaccharide derivative. It derives from a hydrangenol." +62019,"R-29148 is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has a role as a herbicide safener. It is a member of oxazolidines, a tertiary carboxamide and an organochlorine compound." +6437358,"Rhizoxin is an macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity. It has a role as an antineoplastic agent, a metabolite and an antimitotic. It is a macrolide antibiotic, an epoxide and a member of 1,3-oxazoles." +70698100,"14-hydroxy-6,12-muuroloadien-15-oic acid is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a carbobicyclic compound, a hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of octahydronaphthalenes." +129011051,"Alpha-D-Rhap2Me4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a trisaccharide derivative." +9839084,"9-oxo-ODE is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone. It derives from a 9-HODE. It is a conjugate acid of a 9-oxo-ODE(1-)." +71346720,4-{[(4-aminophenyl)sulfonyl]amino}butanoic acid is a sulfonamide consisting of butanoic acid with a 4-aminobenzenesulfonamido group at its 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid. +5318997,"Icariin is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has a role as a bone density conservation agent, a phytoestrogen, an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and an antioxidant. It is a glycosyloxyflavone and a member of flavonols." +6602428,Keto-L-tagatose 6-phosphate is the open chain form of L-tagatose 6-phosphate It is a conjugate acid of a keto-L-tagatose 6-phosphate(2-). It is an enantiomer of a keto-D-tagatose 6-phosphate. +75905628,"Antelmycin is a nucleoside antibiotic with anthelminthic properties that is isolated from Streptomyces longissimus. It has a role as an anthelminthic drug, a bacterial metabolite and a nucleoside antibiotic. It is a pyrimidone, a N-glycosyl compound, a glycoside and a carbohydrate-containing antibiotic. It derives from a cytosine." +91471,"Lupanine is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids. It is a quinolizidine alkaloid, a tertiary amine and a delta-lactam. It is a conjugate base of a lupanine(1+). It derives from a hydride of a sparteine." +91650,"Pyrimethanil is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound and an anilinopyrimidine fungicide." +129900416,(E)-hex-4-enoyl-CoA is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-4-enoic acid. It is a conjugate acid of an (E)-hex-4-enoyl-CoA(4-). +441084,"Cephamycin C is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3." +146170810,5-hydroxyuridine 5'-monophosphate(2-) is a 5-hydroxyuridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. +28125540,4-oxo-L-proline zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3. It is a tautomer of a 4-oxo-L-proline. +40423437,2-methyl-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methyl-L-tryptophan; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan. +56598063,"Clethroidoside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and an acetate ester. It derives from a hydride of an oleanane." +10848131,"2,4-dihydroxyacetophenone-5-O-sulfate is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has a role as a xenobiotic metabolite, a rat metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols." +5319268,D-tyrosine betaine is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine. +11422414,Stevastelin B3 is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle. +86289366,Biochanin A 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of biochanin A 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a biochanin A 7-O-beta-D-glucoside. +170796,"5alpha-androstane-3beta,6alpha,17beta-triol is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 6. It has a role as a mammalian metabolite. It is a triol, a 6alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane." +125846,Cefotiam hexetil ester is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has a role as a prodrug. It derives from a cefotiam. +4284,"N,N-diethyl-m-toluamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has a role as an insect repellent, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid amide and a member of benzamides. It derives from a m-toluic acid." +9886273,"(11R,16S)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol. It has a role as an anti-ulcer drug, an oxytocic and an abortifacient. It is an enantiomer of an (11S,16R)-misoprostol." +45480645,"Coenzyme F420-1(3-) is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has a role as a coenzyme. It is a dialkyl phosphate anion, a member of pyrimidoquinolines, a ribitol phosphate and a dicarboxylic acid dianion. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme F420-1. It is a conjugate acid of a coenzyme F420-1(4-)." +37461,"(+)-butaclamol is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and an amino alcohol." +16129704,"Bivalirudin is a synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has a role as an anticoagulant and an EC 3.4.21.5 (thrombin) inhibitor." +6439493,"Thunberginol F is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a gamma-lactone, a member of catechols and an isobenzofuranone." +188496,"Lanigerol is a diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a diterpenoid, a carbotricyclic compound, a member of phenols and a tertiary alcohol." +146170789,"8-(4-hydroxybutyl)-7-methyllumazine is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine." +124202392,"2-hydroxyhexacosanoyl-CoA(4-) is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxyhexacosanoyl-CoA." +53982154,(2R)-2-hydroxytetradecanoic acid is a 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of a (2R)-2-hydroxytetradecanoate. It is an enantiomer of a (2S)-2-hydroxytetradecanoic acid. +25087159,"Tungsten-183 is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2." +3693574,Succinate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid. It has a role as a fundamental metabolite. It is a dicarboxylic acid monoanion and a succinate. It is a conjugate base of a succinic acid. It is a conjugate acid of a succinate(2-). +71464603,"Ala-Val-Asp-Ser is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-serine." +129011062,1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-) is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. It derives from a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine. +5281761,"1-caffeoyl-beta-D-glucose is a cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of catechols and a cinnamate ester. It derives from a trans-caffeic acid." +1294694,"Tschimganine is a benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has a role as a plant metabolite, an animal metabolite, an antimicrobial agent and an antineoplastic agent. It is a benzoate ester, a monoterpenoid, a phenol, a monomethoxybenzene and a carbobicyclic compound. It derives from a (-)-borneol and a vanillic acid." +10895153,Beta-D-GlcpNAc-(1->6)-D-GlcpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. +25201660,Delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-) is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside. +9546809,"1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine zwitterion." +165271,"L-histidinol is an amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). It has a role as an EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor, a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a member of imidazoles and an amino alcohol. It is a conjugate base of a L-histidinol(1+)." +68844,Brinzolamide is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. +6430107,"(8Z,11Z,14Z)-heptadecatrienal is a polyunsaturated fatty aldehyde that is heptadecenal having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It has a role as a metabolite." +122391339,"2,5-diiminio-3,4-bis(indol-3-yl)hexanedioate is a zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid." +121310009,"GS-441524 monophosphate is a C-nucleoside phosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a phosphate group. In cells, GS-441524 monophosphate gets converted into the pharmacologically active triphosphate form (GS-443902). It has a role as an anticoronaviral agent, an antiviral drug and a drug metabolite. It is a C-nucleoside phosphate, an aromatic amine, a nitrile and a pyrrolotriazine. It derives from a GS-441524." +182137,"Esketamine is the S- (more active) enantiomer of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It is an enantiomer of a (R)-ketamine." +3777650,Triethanolammonium is an organic cation obtained by protonation of the tertiary amino group of triethanolamine. It has a role as a buffer. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a triethanolamine. +60712,"Tenidap is a member of indoles, a member of ureas, a member of thiophenes and an organochlorine compound. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor." +2723950,3-(N-morpholiniumyl)propanesulfonate is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid. +25058182,Zirconocene is a bis(eta(5)-cyclopentadienyl)metal(II) having Zr(II) as the metal(II) species. The parent of the class of zirconocenes. It is a member of zirconocenes and a bis(eta(5)-cyclopentadienyl)metal(II). +4450,"5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a benzoxazocine and a tertiary amino compound." +68498031,"Paritaprevir is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide." +9207,"Phthalazine is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene." +45266803,S. flexneri serotype Y O-polysaccharide (O factor 9-negative) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat. It has a role as an antigen. +49859645,Psicosyllysine is an L-lysine derivative having a psicosyl group attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a D-psicose. It is a conjugate base of a psicosyllysine(1+). +440473,L-mimosine is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid and a member of 4-pyridones. It derives from a propionic acid. It is a conjugate acid of a L-mimosine(1-). It is a tautomer of a L-mimosine zwitterion. +13258912,"Seneciphylline N-oxide is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide and an organic heterotricyclic compound. It derives from a seneciphylline." +10788,"Dazomet is a dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. It has a role as a herbicide, a nematicide, an antibacterial agent and an antifungal agrochemical. It is a dithiocarbamic ester and a thiadiazinane." +70697901,"Mediomycin B is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is an amino acid, a polyene antibiotic and a primary amino compound." +68073,"2',4',6'-trihydroxyacetophenone is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone." +91746300,Threonyl-3-sulfoalanine is a dipeptide resulting from the formal condensation of the carboxy group of threonine with the amino group of cysteic acid. It is a dipeptide and an amino sulfonic acid. It derives from a cysteic acid and a threonine. +443592,"Surfactin C is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite, an antineoplastic agent and a platelet aggregation inhibitor. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone." +440119,N-(carboxymethyl)-L-alanine is an L-alanine derivative that is L-alanine in which one of the hydrogens of the amino group is replaced by a carboxymethyl group. It is a marine metabolite which acts as a fish attractant. It has a role as a marine metabolite and an animal metabolite. It is an amino dicarboxylic acid and a L-alanine derivative. It derives from an iminodiacetic acid. +21722000,"Isoscoparin 2''-O-[6-(E)-feruloylglucoside] is a flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a monomethoxyflavone and a trihydroxyflavone. It derives from an isoscoparin." +132706,"Forasartan is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, a member of pyridines, a member of triazoles and a member of benzenes." +71768156,1-O-stearoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and stearoyl (octadecanoyl) respectively. It derives from a N-acetylsphingosine and an octadecanoic acid. +25229575,SNIR4 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR4(2-). +46878588,"Sulfolipid-1(1-) is the conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group. It is an organosulfate oxoanion, a trehalose sulfate and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate base of a sulfolipid I." +21672389,Cephalexin(1-) is the anion resulting from the removal of a proton from the carboxylic acid group of cephalexin. It is a conjugate base of a cephalexin. +121596194,"Alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-O-pNp is an amino octasaccharide comprising four D-GlcNS residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate." +5289337,"{3-[(1,3,2-dioxaborolan-2-yl)oxy]propyl}guanidine is a member of the class of guanidines obtained by replacement of one of the amino hydrogens of guanidine itself by a (1,3,2-dioxaborolan-2-yl)oxypropyl group. It is a 1,3,2-dioxaborolane and a member of guanidines." +6038,Quinolin-2-ol is a monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has a role as a bacterial xenobiotic metabolite. It is a tautomer of a quinolin-2(1H)-one. +670,"Dihydroxyacetone is a ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones. It has a role as a metabolite, an antifungal agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a ketotriose and a primary alpha-hydroxy ketone." +11647372,"ZSTK-474 is a triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazol-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, a member of benzimidazoles, a triamino-1,3,5-triazine and an organofluorine compound." +91857885,Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp is a glucotetrose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyransyl residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp and an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp. +14136859,"Ligstroside is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has a role as a plant metabolite and an antineoplastic agent. It is a secoiridoid glycoside, a methyl ester, a diester, a member of pyrans, a member of phenols and a beta-D-glucoside." +54011346,N-acetyl-D-mannosaminouronic acid is a carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It derives from a D-mannonic acid. +451865,"Lancilactone C is a terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a terpene lactone, a tricyclic triterpenoid, a delta-lactone and a monocarboxylic acid." +5313348,"1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+) is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine." +46878491,"Methylmalonyl-CoA(5-) is pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a methylmalonyl-CoA." +11966127,Biotinyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of biotin. It derives from a biotin. It is a conjugate acid of a biotinyl-CoA(4-). +4943,"Propofol is a phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. It has a role as an intravenous anaesthetic, a sedative, a radical scavenger, an antiemetic and an anticonvulsant." +9894372,S-acetylglutathione is an S-acylglutathione in which the S-acyl group is specified as acetyl. It has a role as an anti-HSV-1 agent and an apoptosis inducer. +3080836,"Clonixin lysine salt is an organoammonium salt obtained by combining clonixin with one molar equivalent of L-lysine. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a vasodilator agent, a platelet aggregation inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a L-lysinium(1+) and a clonixin(1-)." +20514207,Propanesulfenic acid is an S-alkylsulfenic acid that is sulfenic acid in which the thiol hydrogen is replaced by a propyl group. It has a role as a plant metabolite. It derives from a hydride of a propane. +71581221,N-nonadecanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +16061182,"N-[(5Z,11Z,14Z)-8,9-epoxyicosatrienoyl]ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 8,9-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 8,9-EET." +92136122,"Chrome fast yellow 8GL (acid form) is a member of the class of benzoisoquinolines that is 6-amino-1,3-dioxo-5-sulfobenzo[de]isoquinoline substituted at position 2 by a 3-carboxy-4-hydroxyphenyl group. The disodium salt is the histological dye 'Chrome fast yellow 8GL'. It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine, a benzoisoquinoline, a monohydroxybenzoic acid and a dicarboximide. It is a conjugate acid of a Chrome fast yellow 8GL(2-)." +21604863,Beta-D-fructofuranose 6-phosphate(2-) is an organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups. It has a role as a fundamental metabolite. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 6-phosphate. +86289828,"Bhas#38 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#38 and a (3R,20R)-3,20-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhas#38(1-)." +54724589,"(2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoate is a 2-hydroxy-6-oxo-2,4-heptadienoate which has 2Z,4E configuration. Obtained by deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid, it is the major species at pH 7.3. It is a conjugate base of a (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid." +9802865,"Oleandrigenin is a steroid ester that is the 16-acetyl derivative of gitoxigenin. It has a role as a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin." +193806,"5-iodo-L-histidine is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative." +59878863,"5,15-DiHETE is a DiHETE that consists of 6E,8Z,11Z,13E-icosatetraenoic acid having the two hydroxy groups located at positions 5 and 15. It has a role as a metabolite. It derives from a 5-HETE." +46878410,Adenin-9-yl riburonosate(1-) is the conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function. It is a monocarboxylic acid anion and a purine nucleoside. It is a conjugate base of a 9-riburonosyladenine. +10033008,"Phomoxanthone A is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antineoplastic agent, an antitubercular agent and an antimalarial. It is a member of xanthones, a biaryl, a member of phenols and an acetate ester." +44260137,N-pentacosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine. It is a sphingomyelin d18:1 and a sphingomyelin 43:1. It derives from a pentacosanoic acid. +66414,"2-methoxy-17beta-estradiol is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a 17beta-estradiol." +91722674,"1,1,5-trimethyl-1,2-dihydronaphthalene is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of dihydronaphthalenes. It derives from a hydride of a 1,2-dihydronaphthalene." +5312435,(10Z)-heptadecenoic acid is the cis-isomer of 10-heptadecenoic acid. It has a role as a plant metabolite. It is a conjugate acid of a (10Z)-heptadecenoate. +122391306,"(8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid is a hydroperoxyicosatrienoic acid that is (9E,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 8R. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate." +122164830,"2-methoxyacetaminophen sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen sulfate." +456194,"Neomycin C is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is a conjugate base of a neomycin C(6+)." +65135,Tetramethylrhodamine thiocyanate cation is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation. +10002166,"Ancistrotanzanine B is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antileishmanial agent, an antiplasmodial drug and a trypanocidal drug. It is an aromatic ether, an isoquinoline alkaloid, a methoxynaphthalene, a member of methylnaphthalenes, a biaryl and a member of isoquinolines." +67126,"Parabanic acid is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5. It has a role as a human metabolite. It is an imidazolidinone and a hydracid. It derives from a hydride of an imidazolidine." +61739,"Hypochlorite is a chlorine oxoanion, a chlorine oxide and a monovalent inorganic anion. It is a conjugate base of a hypochlorous acid." +86289214,"2-oleoyl-sn-glycero-3-phosphoserine(1-) is a 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-oleoyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphoserine." +135857569,"Biotripyrrin-b is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It derives from a hydride of a tripyrrin." +5287539,"DAS645 is a dichlorobenzene, a sulfone, an aromatic ketone and a benzoylpyrazole. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor." +19913541,"N-(3-aminopropyl)-4-aminobutanal is the N-(3-aminopropyl) derivative of 4-aminobutanal. It is a primary aliphatic amine, a secondary aliphatic amine and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-ammoniopropyl)-4-ammoniobutanal." +86289326,1-palmityl-2-acetyl-3-lauroyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and lauroyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a dodecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid. +131801207,"Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-D-GlcpA-(1->6)-alpha-D-Glcp-(1->2)]-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a branched hexasaccharide derivative consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl disaccharide branch, the whole linked glycosidically to a 5-aminopentyl group. It is a hexasaccharide derivative and a glycoside." +135883863,"Remazole black-GR (4-) is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has a role as a dye. It is an organosulfonate oxoanion, a sulfone and a bis(azo) compound." +71728410,"Isovitexin 7-O-[feruloyl]-glucoside is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by a feruloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound and a cinnamate ester. It derives from an isovitexin and a ferulic acid." +5321573,"Swertipunicoside is a C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of xanthones, a biaryl, a polyphenol, a C-glycosyl compound and an aromatic ether." +21703573,2-methylideneglutarate(2-) is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is a conjugate base of a 2-methylideneglutaric acid. +11157778,"Guangsangon M is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2R,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a polyphenol, an aromatic ketone and a member of 4'-hydroxyflavanones." +52921824,"(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid is a very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a tetratriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate." +158755,Oryzalexin A is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has a role as a plant metabolite. +5353431,"(E)-3-tosylacrylonitrile is a nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. It has a role as a non-steroidal anti-inflammatory drug, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a platelet aggregation inhibitor and an apoptosis inducer. It is a sulfone and a nitrile." +65072,"L-homocitrulline is a L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a member of ureas, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion." +92136,L-2-aminoadipic acid is the L-enantiomer of 2-aminoadipic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a L-2-aminoadipate(1-) and a L-2-aminoadipate(2-). It is an enantiomer of a D-2-aminoadipic acid. +13019211,"GS26575 is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. It has a role as an antifouling biocide and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and an organic sulfide. It derives from a hydride of a 1,3,5-triazine." +3863551,"3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid." +10472,"Tetracosan-1-ol is a very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine (Jasminum sambac). It has a role as a plant metabolite. It is a fatty alcohol 24:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a tetracosane." +448816,"Glutathione amide is the dicarboxylic acid monoamide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia. It is a glutathione derivative, a tripeptide and a dicarboxylic acid monoamide. It is a tautomer of a glutathione amide zwitterion." +3444,"Bromuconazole is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide for a range of crops including cereals, fruit, vegetables and vines. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an organobromine compound, a member of oxolanes, a member of triazoles, a conazole fungicide and a triazole fungicide." +70678647,"5-HETE(1-) is an unsaturated fatty acid anion that is the conjugate base of 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 5-HETE." +129011028,"Artemoin A is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite." +5459920,N-formimidoyl-L-glutamate(2-) is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid. It has a role as a human metabolite. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formimidoyl-L-glutamic acid. +3354,"Flavoxate is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It derives from a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+)." +20034325,5-dodecenoate is a dodecenoate that is the conjugate base of 5-dodecenoic acid. It has a role as a human metabolite. It is a conjugate base of a 5-dodecenoic acid. +486612,"Matairesinoside is a lignan that is (-)-matairesinol in which one of the phenolic hydroxy groups has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a gamma-lactone, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a (-)-matairesinol." +104751,"BAPTA is a polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has a role as a chelator. It is a polyamino carboxylic acid and a tetracarboxylic acid." +23657866,Triphosphate(4-) is a triphosphate ion. It is a conjugate base of a triphosphate(3-). It is a conjugate acid of a triphosphate(5-). +45266524,(S)-3-fluorolactate is the conjugate base of (S)-3-fluorolactic acid. It is an organofluorine compound and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a (S)-3-fluorolactic acid. +46173277,"3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-) is an inositol phosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate." +121225556,"(3S)-hydroxyadipyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. It derives from an oxoacid. It is a conjugate base of a (3S)-3-Hydroxyadipyl-CoA." +11248550,"Norcaesalpinin D is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, an enone, a tertiary alcohol, a diterpenoid and an aromatic ketone." +25246052,N(6')-acetylkanamycin B(4+) is a quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N(6')-acetylkanamycin B. +71581043,"(13Z)-3-oxodocosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z)-3-oxodocosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxodocosenoyl-CoA." +5353002,"3-ethyl-1,5-octadiene is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has a role as a metabolite." +129011039,Beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH is a beta-D-galactoside that is the 4-[2-(4-sulfanylbutanamido)ethyl]phenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-). +139036276,"3,6-dihydroxypyridine-2,5-dione(1-) is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is a conjugate base of a 3,6-dihydroxypyridine-2,5-dione." +53478103,"1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It is a diacylglycerol 36:2 and a 1,2-diacyl-sn-glycerol. It derives from a linoleic acid and an octadecanoic acid." +5364672,Oleyl oleate is a wax ester obtained by the formal condensation of oleic acid and oleyl alcohol. It derives from an oleic acid and a (9Z)-octadecen-1-ol. +131953098,"1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid is a retinoid that is 5,6-epoxyretinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a rat metabolite. It is a retinoid, a beta-D-glucosiduronic acid and an epoxide. It derives from a 5,6-epoxyretinoic acid. It is a conjugate acid of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate." +53239802,"UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-) is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose." +11126032,"1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid." +5460295,D-aspartate(1-) is an aspartate(1-) that is the conjugate base of D-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of a D-aspartic acid. It is a conjugate acid of a D-aspartate(2-). It is an enantiomer of a L-aspartate(1-). +45266801,Penicilloyl polylysine is a polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group. It derives from a poly(L-lysine) macromolecule. +71464689,"Asp-Leu-Asp-Gln is a tetrapeptide composed of L-aspartic acid, L-leucine, L-aspartic acid, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine." +84835,Methyl phenylglyoxalate is the methyl ester of phenylglyoxylic acid with methanol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a methyl ester and an alpha-ketoester. It derives from a phenylglyoxylic acid. +208898,"Dronedarone is a member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias. It has a role as an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of 1-benzofurans, a tertiary amino compound, a sulfonamide, an aromatic ketone and an aromatic ether." +14412553,Multifidol is a butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has a role as a metabolite. It is a benzenetriol and a butanone. It derives from a phloroglucinol. +46878446,"CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-) is dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol." +165198,"3,4-dihydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate." +90658049,(3R)-3-hydroxy-4-oxobutanoate is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxy-4-oxobutanoic acid. It is an oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (R)-3-hydroxy-4-oxobutanoic acid. +181818,"(R)-ketorolac is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has R configuration. Unlike the S-enantiomer, it does not exhibit COX1 and COX2 inhibition, but does exhibit analgesic activity. Racemic ketorolac, known simply as ketorolac, is used (mainly as a tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic. It is an enantiomer of a (S)-ketorolac." +70789014,"Surfactin A is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone." +520298,Isomyristic acid is a branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group. It is a long-chain fatty acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isomyristate. +5280896,(+)-abscisic acid is the naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. It has a role as a plant hormone and a plant metabolite. It is a conjugate acid of a (+)-abscisate. It is an enantiomer of a (-)-abscisic acid. +123209,"3,5-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil." +49859673,3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-) is an organophosphate oxoanion that results from the removal of a proton from the phosphate group of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose. It is a conjugate base of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose. +138911118,"19-O-acetylhoerhammericine is an Aspidosperma alkaloid that is hoerhammericine in which the hydroxy group at position 19 has been converted to the corresponding acetate ester. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and that of the 19-acetoxy group on the hydroxy group of CHEBI:144372. It is an acetate ester, an epoxide, an organic heterohexacyclic compound, a methyl ester, a secondary amino compound, a tertiary amino compound and an Aspidosperma alkaloid. It derives from a hoerhammericine. It is a conjugate base of a 19-O-acetylhoerhammericine(1+)." +71581103,Glycerol mono(keto-meromycolate) is a mycolate ester formed by esterification of keto-meromycolic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a keto-meromycolic acid and a glycerol. +6397,Chlorotrimethylsilane is a silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. +71306375,"Arabidopside C is an arabidopside that is arabidopside A in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid." +86289445,Luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-) is a flavonoid oxoanion that is a trianionic form of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]. +119034,"Asiatic acid is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has a role as an angiogenesis modulating agent and a metabolite. It is a monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an ursane." +18923,4-phenylpyrimidine is a biaryl that is pyrimidine substituted at position 4 by a phenyl group. It is a member of pyrimidines and a biaryl. +122391269,"Beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpO[CH2]5NH2 is a beta-D-glucoside that is the 5-aminopentyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative." +151152,D-threonic acid is a threonic acid. It is a conjugate acid of a D-threonate. It is an enantiomer of a L-threonic acid. +833,Citrulline is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate. +53355010,"Chermesinone B is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an organic heterotricyclic compound, a gamma-lactone and an enone." +15458487,N(pros)-phospho-L-histidine is a histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. +19006607,"Isotridecanoate is a methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isotridecanoic acid." +91828304,"(7Z)-3-oxohexadecenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z)-3-oxohexadecenoyl-CoA(4-)." +135403659,"L-erythro-biopterin is a biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-biopterin." +5283028,Traumatic acid is a monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has a role as a plant hormone. +91849755,Beta-D-Galp-(1->2)-beta-D-Glcp-(1->6)-beta-D-Glcp is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp. +72,"3,4-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate." +90659862,3-hydroxy-3-(methylthio)propanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(methylthio)propanoyl; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(methylthio)propanoyl-CoA. +5388906,"Bedaquiline is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It is a member of quinolines, a member of naphthalenes, an organobromine compound, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+)." +50259,"Piroctone is a cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has a role as an antiseborrheic. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug." +50908449,"Aglaiabbreviatin E is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a tertiary alcohol." +5282982,3-oxodecanoic acid is an oxo fatty acid that is the 3-oxo derivative of decanoic acid. It derives from a decanoic acid. It is a conjugate acid of a 3-oxodecanoate. +10005,"Cyanoguanidine is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has a role as a curing agent, a flame retardant, a fertilizer, an explosive and a nitrification inhibitor. It is a member of guanidines and a nitrile." +135495419,Pyocyanine(1+) is an organic cation resulting from the protonation of pyocyanin. It is a member of phenazines and an organic cation. It is a conjugate acid of a pyocyanine. +1147,"Trimethylsulfonium is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite." +150911,"1,3-dioctanoylglycerol is a 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has a role as a Brassica napus metabolite and an excipient. It derives from an octanoic acid." +7680,2-phenylacetamide is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It derives from a phenylacetic acid. +68081,"Isoimperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor." +440770,Alpha-amino-gamma-cyanobutanoic acid is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. It is a non-proteinogenic alpha-amino acid and an aliphatic nitrile. It derives from a butyric acid. +44123527,"5-hydroxypentanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 5-hydroxypentanoyl-CoA." +25201082,3-epi-3-hydroxymugineate(2-) is a doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is a conjugate base of a 3-epi-3-hydroxymugineic acid. +71464474,3-hydroxyisovalerylcarnitine is an O-acylcarnitine having 3-hydroxyisovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from a 3-hydroxyisovaleric acid. +25201508,S-(4-bromophenyl)-L-cysteine zwitterion is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of S-(4-bromophenyl)-L-cysteine; major species at pH 7.3. It is a tautomer of a S-(4-bromophenyl)-L-cysteine. +4564493,"4-hydroxy-5-methyl-3-furanone is a member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3. It has a role as a metabolite. It is a member of furans, an enol and a cyclic ketone. It derives from a 5-methyl-2,3-dihydrofuran." +92222,D-dopa is the D-enantiomer of dopa. It is a dopa and a D-tyrosine derivative. It is an enantiomer of a L-dopa. It is a tautomer of a D-dopa zwitterion. +10140464,"Halfenprox is an aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol. It has a role as a pyrethroid ether acaricide and a pyrethroid ether insecticide. It is an organobromine compound, an aromatic ether and an organofluorine compound. It derives from a 4-tert-butylphenol." +91666438,"N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a butyric acid. It is a conjugate acid of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)." +54684614,"SPF-32629B is a carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone, a monohydroxypyridine and a monocarboxylic acid." +164695,"Leucomethylene blue is a member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has a role as a fluorochrome, a bacterial xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a member of phenothiazines, an aromatic amine and a tertiary amino compound." +71728388,"2-oleoyl-3-myristoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol that has oleoyl and myristoyl as 2- and 3-acyl groups respectively. It is a 1-myristoyl-2-oleoylglycerol, a 2,3-diacyl-sn-glycerol and a tetradecanoate ester. It is an enantiomer of a 1-myristoyl-2-oleoyl-sn-glycerol." +214348,"Deferasirox is a member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has a role as an iron chelator. It is a member of triazoles, a monocarboxylic acid, a member of benzoic acids and a member of phenols. It derives from a 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol." +70680338,"Actinidic acid is a pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has a role as a metabolite and a phytoalexin. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane." +59228858,Varenicline(1+) is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline. +125483,"Nitrososulfamethoxazole is a sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a member of isoxazoles, a sulfonamide and a nitroso compound. It derives from a sulfamethoxazole and a sulfanilamide." +136662819,Gamma-aminooctyl-GTP is a nucleoside triphosphate analogue that is GTP in which one of the OH groups at the gamma-position of the triphosphate is replaced by an 8-aminooctylamino group. It is a nucleoside triphosphate analogue and a GTP. +94331,"3-methoxy-alpha-methyl-L-tyrosine is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. It derives from an alpha-methyl-L-dopa." +122198250,"(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid is a docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17. An intermediate of specialised proresolving mediators. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate." +45266796,"Phenolic phthiocerol is a lipid derived from phthiocerol, having a 4-hydroxyphenyl substituent at the 29-position. It has a role as an epitope. It is a triol, a lipid and a member of phenols. It derives from a hydride of a phthiocerol A." +442519,"(+)-8-hydroxycalamenene is a sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration. It is a sesquiterpenoid and a carbobicyclic compound. It derives from a hydride of a cadinane." +5282156,"Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a kaempferol O-glucoside, a trihydroxyflavone and a trisaccharide derivative." +107915,(S)-2-chloropropanoic acid is a monocarboxylic acid that is propanoic acid substituted at position 2 by a chloro group (the S-enantiomer). It has a role as a neurotoxin. It is a monocarboxylic acid and a chlorocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-2-chloropropanoate. +3380,"Flunitrazepam is a 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has a role as a sedative, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, a C-nitro compound and a member of monofluorobenzenes." +46878406,O-phosphonato-L-homoserine(2-) is dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phospho-L-homoserine. +135440045,"5-methyl-5,6,7,8-tetrahydromethanopterin(3-) is trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5-methyl-5,6,7,8-tetrahydromethanopterin." +24848263,Tiagabine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of a tiagabine. +121232642,"Pentahomomethionine S-oxide is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of pentahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfur-containing amino acid and a sulfoxide. It derives from a pentahomomethionine." +6171,"Pyridoxal hydrochloride is a hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a cofactor, a human metabolite and a mouse metabolite. It is a hydrochloride and a pyridinium salt. It contains a pyridoxal(1+)." +11608497,Eunicea sesquiterpenoid 3 is a germacrane sesquiterpenoid and a secondary alcohol. It has a role as a metabolite and an antimalarial. +71728408,"N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose is a linear amino trisaccharide consisting of a chain of N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues linked sequentially (1->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +134692039,Nocamycin I(1-) is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin I. +5231987,Argininium(1+) is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine. +124037100,Iron(III) dicitrate(3-) is the complex formed between iron(III) and citrate. It has a role as an Escherichia coli metabolite. It derives from a citric acid. +9942496,"S-nitroso-L-cysteinylglycine is a dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine. It is a dipeptide, a nitroso compound and a nitrosothio compound." +53262370,"(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." +56833555,"Calysolin IV is a resin glycoside that is the hexasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a hexasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid." +9543316,2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-4-isopropenylcyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA and a 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid. +46174039,"DTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-)." +101121,2-hydroxy-1-phenyl-1-propanone is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. It is an aromatic ketone and a secondary alpha-hydroxy ketone. It derives from a propiophenone. +10198436,"Tin(II) chloride dihydrate is a hydrate that is tin dichloride (anh.) combined with 2 mol eq. of water. It has a role as a food antioxidant, a food colour retention agent and a reducing agent. It contains a tin(II) chloride (anhydrous)." +91826588,"Azocarmine B free acid is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 2,4-disulfophenyl group. The disodium salt is the biological stain 'azocarmine B'. It is an arenesulfonic acid, an imine and an organic heterotetracyclic compound. It is a conjugate acid of an azocarmine B(2-)." +5284206,"5a-cholestane-3a,7a,12a,25-tetrol is a 25-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5alpha-cholane." +5460389,"Homogentisate is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a homogentisic acid." +10531,"Dihydroergotamine is ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic, a vasoconstrictor agent, a dopamine agonist and a sympatholytic agent. It is an ergot alkaloid and a semisynthetic derivative." +439310,"Vestitone is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones." +6918995,Mycophenolate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is a conjugate base of a mycophenolic acid. +5462439,"Helminthosporoside A is a sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is a carbobicyclic compound, a carbohydrate derivative, a sesquiterpenoid and a glycoside." +12310288,Glycoursodeoxycholic acid is a bile acid glycine conjugate derived from ursoodeoxycholic acid. It has a role as a neuroprotective agent and a human blood serum metabolite. It is a bile acid glycine conjugate and a N-acylglycine. It derives from an ursodeoxycholic acid. It is a conjugate acid of a glycoursodeoxycholate. +865,"2,6-diaminopimelic acid is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has a role as an Escherichia coli metabolite. It derives from a pimelic acid. It is a conjugate acid of a 2,6-diaminopimelate(2-)." +46913218,"Isatinone B is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an enol ether, an indole alkaloid, a member of indolones and a carboxylic ester. It derives from a 2-ethylhexan-1-ol." +91861030,Beta-D-Galp-(1->3)-alpha-L-Araf is a glycosylarabinose consisting of beta-D-galactopyranose and alpha-L-arabinofuranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-arabinofuranose. +71464638,"Leu-Thr-Asp is a tripeptide composed of L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-aspartic acid." +101608808,"4-hydroxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-)." +118796934,Validamine 7-phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is a conjugate base of a validamine 7-phosphate. +86289616,N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion is an N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylsphinganine. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine. +23661416,"Gibberosin K is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a ketone and a tertiary alcohol." +36314,"Paclitaxel is a tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has a role as a microtubule-stabilising agent, a metabolite, a human metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid and a taxane diterpenoid. It derives from a baccatin III." +54675779,"Oxytetracycline is a tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antimicrobial agent, an anti-inflammatory drug and a bacterial metabolite. It is a tautomer of an oxytetracycline zwitterion." +91826603,"Lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino groups of lipid A 1,4'-bis(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 1,4'-bis(2-aminoethyl diphosphate)." +71728358,"Phe-Asp-Cys is a tripeptide composed of L-phenylalanine, L-aspartic acid, and L-cysteine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-cysteine." +56927712,"3-dehydro-L-gulonate 6-phosphate is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-dehydro-L-gulonic acid 6-phosphate." +70679040,"15-methylhexadecasphing-4-enine-1-phosphocholine is a phosphosphingolipid that is 15-methylhexadecasphing-4-enine substituted at position 1 by a phosphocholine moiety It is a member of phosphocholines, a phosphosphingolipid and an ammonium betaine. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate base of a 15-methylhexadecasphing-4-enine-1-phosphocholine(1+)." +2809,"Clorazepic acid is a 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a conjugate acid of a clorazepic acid anion." +86289829,"Bhas#40 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,21R)-3,21-dihydroxydocosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,21R)-3,21-dihydroxybehenic acid." +2907,"Cyclophosphamide is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom. It has a role as a carcinogenic agent, an alkylating agent, an immunosuppressive agent, an antineoplastic agent, an antirheumatic drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a phosphorodiamide, a nitrogen mustard and an organochlorine compound." +6950184,D-alloisoleucine zwitterion is a D-alpha-amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of D-alloisoleucine; major species at pH 7.3. It is an enantiomer of a L-alloisoleucine zwitterion. It is a tautomer of a D-alloisoleucine. +12308767,"Bipindogenin is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide." +124202342,N-acetyl-L-methionyl-L-isoleucine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-isoleucine. It is an acetamide and a dipeptide. +6602434,6-phospho-2-dehydro-D-gluconic acid is a ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as a mouse metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(1-). +444262,"7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate." +13576,3-decanone is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a food additive and a metabolite. It derives from a hydride of a decane. +11029734,Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d18:1/18:0) is a sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a ceramide in which the acyl function on nitrogen is stearoyl. It is a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer and a sialotriaosylceramide. +158929,"10-hydroxycanthin-6-one is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 10. Isolated from Simaba multiflora, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one." +24778611,1-tetradecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively It has a role as a Papio hamadryas metabolite. +53262367,2-O-(alpha-D-glucopyranosyl)-D-glycerate is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. It is a hydroxy monocarboxylic acid anion and an alpha-D-glucoside. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. +67701,3-guanidinopropanoic acid is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion. +54746,"Cabergoline is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent." +71581181,N-octacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine. +53480925,2-oleoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as oleoyl. It is a lysophosphatidylethanolamine 18:1 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. +24779244,"1,2-dioctanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an octanoate ester." +145944420,Dinapinone E is a binaphthopyran resulting from the oxidative coupling at position 8 of two molecules of monapinone E. It is a binaphthopyran and a naphtho-alpha-pyrone. It derives from a monapinone E. +75902,"Haloxydine is a hydroxyyridine that is 4-hydroxypyridine which is substituted by fluorines at positions 2 and 6, and by chlorines at positions 3 and 5. An obsolete herbicide, formerly used to control selective broad-leaved and grass weeds in crops such as potatoes. It has a role as an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor, a herbicide and an agrochemical. It is a hydroxypyridine, an organochlorine compound and an organofluorine compound." +11731408,"Fisetinidol-(4alpha,8)-catechin is a ring assembly that consists of fisetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a fisetinidol and a (+)-catechin." +44124149,"Lysidine is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is a L-lysine derivative, a member of cytidines and a non-proteinogenic L-alpha-amino acid." +90955281,"3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-didodecanoyl-sn-glycerol is a glycolipid that consists of 1,2-diacyl-sn-glycerol having dodecanoyl as the acyl groups and an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative." +73427394,Beta-D-mannosyl (4S)-4-methylheptacosyl phosphate is a mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide. +45266560,"(R)-methylmalonyl-CoA(5-) is pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (R)-methylmalonyl-CoA." +71581049,"2-hydroxybehenoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybehenic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 2-hydroxybehenoyl-CoA(4-)." +184458,"(+)-5'-methoxylariciresinol is a lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a dimethoxybenzene and a member of phenols. It derives from a (+)-lariciresinol." +6364608,"Disodium maleate is an organic sodium salt that is the disodium salt of maleic acid. It has a role as an algal metabolite, a mouse metabolite and a plant metabolite. It contains a maleate(2-)." +21592340,"Suberosol is a tetracyclic triterpenoid that is 24-methylidenelanosta-7,9(11)-diene substituted by hydroxy groups at positions 3 and 15 (3beta,15alpha stereoisomer). Isolated from Polyalthia suberosa, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a diol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane." +86289161,"(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate is a tetracosahexaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid." +3867239,Thiopental(1-) is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is a conjugate base of a thiopental. +43222,"2,6-dimethylheptanoic acid is a methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has a role as a bacterial xenobiotic metabolite. It is a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2,6-dimethylheptanoate." +52925130,1-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion. +24970412,Tafamidis meglumine is an organoammonium salt obtained by combining tafamidis with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. Used for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It contains a tafamidis(1-). +5282173,"Spiramycin II is a macrolide antibiotic produced by various Streptomyces species. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an ether, a macrolide, a tertiary amino compound and an acetate ester." +5459785,(2S)-2-[(R)-1-carboxyethylamino]pentanoate is a dicarboxylic acid monoanion that is the conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It derives from a valerate. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate. +71339,"Biapenem is a carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has a role as an antibacterial drug. It is a member of carbapenems, a pyrazolotriazole and an organic sulfide." +25245621,"2-cis,6-trans-farnesyl diphosphate(3-) is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-trans-farnesyl diphosphate." +11671631,"Marianoside B is a triterpene glycoside that is lanost-8-ene substituted by a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a beta-D-glucoside, a tetracyclic triterpenoid and a triterpenoid saponin." +5461025,"Noviose is a deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). It derives from an aldehydo-L-lyxose." +70364,Ethyl L-tyrosinate is an L-tyrosyl ester that is L-tyrosine in which the hydrogen of the carboxy group has been replaced by an ethyl group. It is an ethyl ester and a L-tyrosyl ester. +71728445,"3-deoxy-L-threo-hex-2-ulopyranosonate is a carbohydrate acid anion that is the conjugate base of 3-deoxy-L-threo-hex-2-ulopyranosonic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-deoxy-L-threo-hex-2-ulopyranosonic acid." +134542,"Congo corinth (acid form) is an aminonaphthalenesulfonic acid that is 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl)]di(naphthalene-1-sulfonic acid) in which the two hydrogens at the 4-positions on the naphthalene rings are placed by amino and hydroxy groups. The disodium salt is the histological dye 'Congo corinth'. It has a role as a fluorochrome and a histological dye. It is an aminonaphthalenesulfonic acid, a member of azobenzenes, a bis(azo) compound, a member of naphthols and a ring assembly. It is a conjugate acid of a Congo corinth(2-)." +6992293,Gly-Met zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Met. It is a tautomer of a Gly-Met. +52931115,N-tricosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d41:1). It derives from a tricosanoic acid. +118987292,"8-aza-2'-deoxyadenosine 5'-monophosphate is a 2'-deoxyribonucleoside 5'-monophosphate that is the 8-aza analogue of 2'-deoxyadenosine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a 2'-deoxyribonucleoside 5'-monophosphate, a member of triazolopyrimidines, a N-glycosyl compound and a nucleoside monophosphate analogue. It derives from an 8-azaadenine." +31155,(2-methylphenyl)acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. It derives from an acetonitrile. +44229161,FMNH2(2-) is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMNH2. It is a conjugate acid of a FMNH2(3-). +2327,"Benserazide is a carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a carbohydrazide, a member of catechols, a primary amino compound and a primary alcohol. It is a conjugate base of a benserazide(1+)." +71392,"Epicillin is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It derives from an ampicillin." +5282049,"Ansamitocin P3 is a polyketide antibiotic that is isolated from Actinosynnema pretiosum and also exhibits antitumour activity. It has a role as an antimicrobial agent, a metabolite and an antineoplastic agent. It is a polyketide, a macrocycle, a lactam, an epoxide, a carboxylic ester, a carbamate ester, an aromatic ether and a member of monochlorobenzenes." +71627172,1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate. +11954201,"Dihydromonacolin L is a pyranone obtained by selective hydrogenation of the 4a,5-double bond in monacolin L. It is a member of 2-pyranones and a member of octahydronaphthalenes. It derives from a monacolin L." +23615570,D-ribitol 1-phosphate is a ribitol phosphate that is D-ribitol carrying a single monophosphate substituent at position 1. It is a ribitol phosphate and an alditol 1-phosphate. It derives from a ribitol. It is a conjugate acid of a D-ribitol 1-phosphate(2-). +18749,"3,5-dichloro-4-hydroxybenzoic acid is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a monohydroxybenzoic acid and a dichlorobenzene. It derives from a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate." +71296175,"7,2'-dihydroxy-4'-methoxyisoflavan quinonemethide is a chromenone that is 2,3-dihydro-7H-chromen-7-one substituted at position 3 by a 2-hydroxy-4-methoxyphenyl group. A reactive intermediate in the biosynthesis of medicarpin. It is a chromenone, a member of phenols and an aromatic ether." +129626669,"16-oxoresolvin D2 is a member of the class of resolvins that is resolvin D2 in which the 16-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 16-oxoresolvin D2(1-)." +105142,((18)O)water is a form of water consisting of two hydrogen atoms covalently bonded to an oxygen-18 atom. It is a water and an isotopically modified compound. It contains an oxygen-18 atom. +7139,Homoveratric acid is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids. +20056194,"Orthosphenic acid is a tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is a hexacyclic triterpenoid, a diol, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane." +12313020,"Gamma-muurolene is a sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes." +56955898,Cytoporphyrinate is a doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin. It is a conjugate base of a cytoporphyrin. +46224603,Beta-D-Gal-(1->4)-D-Man is a glycosylmannose comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis. +66070,Mepivacaine hydrochloride is the hydrochloride salt of mepivacaine. It is used as a local anaesthetic. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a hydrochloride. It derives from a mepivacaine. +160521,"(+)-isolariciresinol is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols." +122706168,3-oxochenodeoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxochenodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxochenodeoxycholoyl-CoA. It is an enantiomer of a 7beta-hydroxy-3-oxochol-24-oyl-CoA(4-). +91666385,"CDP-1,2-dilinoleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dilinoleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dilinoleoyl-sn-glycerol." +24848377,Quinapril(1+) is an ammonium ion resulting from the protonation of the secondary amino group of quinapril. It is a conjugate acid of a Phrymarolin I. +53803570,"4-vinylguaiacol sulfate is an aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate, a monomethoxybenzene and a member of styrenes. It derives from a catechol. It is a conjugate acid of a 4-vinylguaiacol sulfate(1-)." +136041714,7-carboxylato-7-deazaguanine is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is a conjugate base of a 7-carboxy-7-deazaguanine. +122336,"Alpha,alpha-trehalose 6-phosphate is a trehalose phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of an alpha,alpha-trehalose 6-phosphate(2-)." +6440728,"Diniconazole-M is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the active R-enantiomer of diniconazole. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole antifungal agent and a conazole fungicide. It is an enantiomer of a (S)-diniconazole." +71627189,"1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate." +52923443,1-docosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and hexadecanoyl respectively. It derives from a docosanoic acid and a hexadecanoic acid. +5311221,"Latanoprost is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It derives from a latanoprost free acid." +53483952,"Nigerapyrone B is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a ring assembly." +129626752,"Chondroitin 4',6'-disulfate anion is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion." +51081,"Pefloxacin is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid." +91825687,Oxetanocin A 4-(dihydrogen phosphate) is a nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted into the corresponding dihydrogen phosphate. It derives from an oxetanocin A. It is a conjugate base of an oxetanocin A 4-phosphate(2-). +71627195,"(10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA." +54758681,N-[(+)-7-isojasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a N-jasmonyl-L-alpha-amino acid anion and a N-[(3R)-jasmonyl]-L-isoleucinate. It is a conjugate base of a N-[(+)-7-isojasmonyl]-L-isoleucine. +70697854,"Thiomarinol E is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound." +560326,"Dimethyloxalylglycine is a glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has a role as a neuroprotective agent and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a glycine derivative, a methyl ester and a secondary carboxamide. It derives from a N-oxalylglycine." +3082140,Pimeloyl-CoA is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It derives from a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-). +40418670,2-amino-2-deoxy-D-gluconic acid zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid. +46209,"Hypofluorite is a monovalent inorganic anion obtained by deprotonation of hypofluorous acid. It is a fluorine oxide, a fluorine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypofluorous acid." +4418532,"8-methoxypyrene-1,3,6-trisulfonate is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is a conjugate base of an 8-methoxypyrene-1,3,6-trisulfonic acid." +6436306,"3,4,5-trimethoxy cinnamyl alcohol is a phenylpropanoid that is (E)-cinnamyl alcohol substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a phenylpropanoid, a primary alcohol and a member of methoxybenzenes. It derives from an (E)-cinnamyl alcohol." +91851489,Beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-D-Glcp is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose and a D-glucopyranose. +70678968,"Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue (1->4)-linked to the N-acetyl-beta-D-glucosamine residue at the non-reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +16220016,"Calcitonin is a 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has a role as a metabolite and a bone density conservation agent. It is a heterodetic cyclic peptide, a polypeptide and a peptide hormone." +70679144,N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +102571796,"12(S)-HETrE(1-) is an icosanoid anion anion that is the conjugate base of 12(S)-HETrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HETrE." +91972182,Glucosyl-(heptosyl)2-(KDO)2-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3. It is a conjugate base of a glucosyl-(heptosyl)2-(KDO)2-lipid A. +86290204,"13-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-PAHSA(1-)." +16051,"4-diphenylacetoxy-N-methylpiperidine is a carboxylic ester obtained by formal condensation of the carboxy group of diphenylacetic acid and the hydroxy group of 4-hydroxy-N-methylpiperidine. It has a role as a muscarinic antagonist. It is a carboxylic ester, a member of piperidines and a tertiary amino compound." +86289486,N-hexanoylsphingosine-1-phosphoethanolamine zwitterion is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine. +86289712,UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose is a UDP-amino sugar having 2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-). +440026,CDP-N-methylethanolamine is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-). +23749,"4,4'-azodibenzenearsonic acid is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It derives from an arsanilic acid." +23584319,"Callophycoic acid E is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound." +91972256,Ketomycolate type-3 (XIII) is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. +131841559,"3-bromo-4,5-dihydroxybenzoate is a dihydroxybenzoate that is the conjugate base of 3-bromo-4,5-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-bromo-4,5-dihydroxybenzoic acid." +146672861,Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAcO[CH2]3NH2 is a branched amino hexasaccharide consisting of a D-glucosyl residue beta-linked to a 3-aminopropyl group and which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). Its conjugation to the carrier protein CRM197 elicits an immune response to type III Group B Streptococcus (GBSIII) indicating that it may suffice as a synthetic vaccine antigen. It is an amino hexasaccharide and a glycoside. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc. +1990,Acetohydroxamic acid is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It derives from an acetamide. It is a tautomer of a N-hydroxyacetimidic acid. +44140631,Alexa Fluor 488 para-isomer is the 6-isomer of Alexa Fluor 488. It has a role as a fluorochrome. It contains an Alexa Fluor 488 para-isomer(2-). +11517,Butyl octanoate is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol. +4139109,Imidazol-4-ylacetate is conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an imidazol-4-ylacetic acid. +102571782,20-hydroxylipoxin B4(1-) is a lipoxin anion that is the conjugate base of 20-hydroxy-lipoxin B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin B4(1-). It is a conjugate base of a 20-hydroxylipoxin B4. +46878494,CoA-glutathione(5-) is a pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is an organophosphate oxoanion and an organic disulfide. It is a conjugate base of a CoA-glutathione. +5460837,D-cysteinyl radical is a cysteinyl radical derived from D-cysteine. It has a role as a fundamental metabolite. It is a D-amino acid radical and a cysteinyl radical. It derives from a D-cysteine. It is an enantiomer of a L-cysteinyl radical. +14429109,"4-HDoHE is a hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has a role as a metabolite." +393601,"Aglafolin is a heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotricyclic compound and a methyl ester." +72715838,"Rhodomycin D(1+) is an organic cation that is the conjugate acid of rhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rhodomycin D." +101914836,2-phenylethyl 1H-indol-3-ylacetate is a carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. It has a role as an antifungal agent and a fungal metabolite. It is a member of indoles and a carboxylic ester. It derives from a 2-phenylethanol and an indole-3-acetic acid. +11983,Indan-2-one is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite. +10131317,Ala-Ala-Pro is a tripeptide composed of two L-alanyl units and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline. +2398,Bisindolylmaleimide III is a member of maleimides and a member of indoles. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide. +3081391,"Fructosylglycine is a fructosamine, a glyco-amino acid and a glycine derivative. It has a role as a human metabolite. It is a conjugate acid of a fructosylglycinate." +49791986,"DTDP-D-galacturonate(3-) is a nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a dTDP-D-galacturonic acid." +28925,N-trimethylsilylimidazole is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a member of imidazoles and a N-silyl compound. +135926599,Pyropheophorbide a anion is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is a conjugate base of a pyropheophorbide a. +5460128,"7,8-diaminononanoate is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid." +91847190,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units by (2->3), (1->4), (1->3), (1->4), 1->3), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino heptasaccharide." +72193771,"(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA." +11765429,"TMC-135B is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound, a member of phenols, a secondary alcohol and a cyclopropanecarboxylate ester." +443415,"17-O-acetylnorajmaline is an indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. It is an acetate ester, a hemiaminal, a bridged compound, an organonitrogen heterocyclic compound, a secondary alcohol, a tertiary amino compound, a secondary amino compound, an organic heteropolycyclic compound and an indole alkaloid. It derives from a norajmaline. It is a conjugate base of a 17-O-acetylnorajmaline(1+)." +90659840,Alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-) is the organosulfate oxoanion formed by deprotonation of the sulfo groups in alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. It is a conjugate base of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. +25243166,"Lespeflorin A3 is a monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor." +53477606,"N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide is a dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups. It is a dipeptide, a C-nitro compound, a N-acyl-beta-D-glucosamine and a member of benzoic acids." +53025,"Cefotetan is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-)." +446136,Benzylpenicilloyl-benzylamine is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin. +362,"1,2-dihydronaphthalene-1,2-diol is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It derives from a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene." +51041100,"Flavalin C is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone and a sesquiterpenoid." +4449,"Nefazodone is a N-arylpiperazine, a N-alkylpiperazine, a member of triazoles, a member of monochlorobenzenes and an aromatic ether. It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic." +44591583,"Crisaborole is a member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has a role as a phosphodiesterase IV inhibitor, an antipsoriatic and a non-steroidal anti-inflammatory drug. It is a benzoxaborole, an aromatic ether and a nitrile." +5470005,"Gigantrionenin is a member of the class of oxolanes that is tetrahydrofuran substituted by a 7-[5-methyl-2-oxo-2,5-dihydrofuran-3-yl]heptyl at position 2 and a 1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a butenolide, a member of oxolanes, a polyketide, a secondary alcohol and a triol." +6450029,"(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. It is a conjugate acid of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid." +91828249,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a linear alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide." +3016117,"1,2-icosanediol is a glycol that is icosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of an icosane." +91850842,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide." +3780334,"3-(trimethylsilyl)propionate is a monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-(trimethylsilyl)propionic acid." +86289864,"(3R)-3,13-dihydroxytridecanoic acid is a dihydroxy monocarboxylic acid that is 13-hydroxytridecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 13-hydroxytridecanoic acid." +449243,P-nitrobenzyl glutaryl glycinic acid is a glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has a role as an epitope. It is a glycine derivative and a C-nitro compound. It derives from a glutaric acid. +71768111,PppA2'p5'A2'p5'A2'p5'A2'p5'4A is an oligonucleotide comprised of five adenosine residues connected by 2'->5' phosphodiester linkages and with a triphosphate group at the 5' terminus. +126456436,"Brassinolide 23-O-alpha-D-glucoside is a brassinosteroid that is brassinolide carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is an alpha-D-glucoside, a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a brassinosteroid and a steroid saponin. It derives from a brassinolide." +5460849,L-tryptophanyl radical cation is a tryptophanyl radical cation. It derives from a L-tryptophan. It is a conjugate acid of a L-tryptophanyl radical. It is an enantiomer of a D-tryptophanyl radical cation. +10569999,"(+)-tephrosone is a member of the class of chalcones isolated from Tephrosia purpurea and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of phenols, a secondary alcohol, a cyclic ether and an organic heterotricyclic compound." +22227788,"Methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate is a phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a phenylalanine and a tert-butanol." +185786,"Ergolide is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent, a plant metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is a gamma-lactone, a cyclic ketone, an acetate ester, an organic heterotricyclic compound and a sesquiterpene lactone." +56927923,RS 39604(1+) is an organic cation obtained by protonation of RS 39604. It is an ammonium ion derivative and an organic cation. +14320459,"Trans-coumaryl acetate is a phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group. It is a phenylpropanoid, a member of phenols and an acetate ester. It derives from a trans-p-coumaryl alcohol." +10981970,2'-alpha-mannosyl-L-tryptophan is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It derives from an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion. +22860547,"2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine is a nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It derives from a cytosine." +5281293,"4,5-methylenedioxy-6-hydroxyaurone is a hydroxyaurone that is aurone substituted by a hydroxy group at position 6 and a methylenedioxy group across positions 4 and 5 respectively. It has a role as a plant metabolite. It derives from an aurone." +45480597,"Beta-D-Galp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo is a linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has a role as an epitope." +7311724,L-alanine zwitterion is zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-alanine. +102515149,Omega-hydroxy-beta-dihydromenaquinone-9 is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a bacterial metabolite. It is a member of menaquinones and a primary allylic alcohol. It derives from a menaquinone-9. +25200810,Oxidized Watasenia luciferin(2-) is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin. +61996,"3-methylfentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide." +121225538,"1-O-[(9S,10R)-epoxystearoyl]-sn-glycero-3-phosphocholine is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine." +480764,"Sophoraflavanone B is a trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a sophoraflavanone B(1-)." +10469728,"13-HOTrE is a hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is a hydroxy fatty acid and a HOTrE." +124202345,N-acetyl-L-methionyl-L-serine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-serine. It is an acetamide and a dipeptide. +49831443,"7-hydroxy-5-methoxy-6,8-dimethylisoflavone is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains,H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an isoflavone." +56927914,"4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline dimaleate is a maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist and a prodrug. It contains a 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline." +53262324,"Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +3451347,"N,O-didesmethylvenlafaxine is a secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a member of phenols and a secondary amino compound." +56666480,"(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a member of phenols, a primary alcohol, a dimethoxybenzene and a furofuran." +46891684,N-tricosanoylsphing-4-enine-1-phosphocholine is a sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from a tricosanoic acid. +25202649,Versicolorone tricyclic form is the tricyclic anthraquinone form of versicolorone. It is a versicolorone and a tetrahydroxyanthraquinone. It is a conjugate acid of a versicolorone(1-). +25200834,Lipid A(4-) (E. coli) is a lipid A(4-) obtained by deprotonation of the four phosphate OH groups of the lipid A obtained from E. coli; major species at pH 7.3. It is a conjugate base of a lipid A (E. coli). +12989205,"1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-) is a phosphatidylglycerol(1-) that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol." +191536,"Cytosylglucuronic acid is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-glucuronosyl residue. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a nucleobase-containing molecular entity, a carbohydrate acid derivative and a monosaccharide derivative. It derives from a cytosine and a beta-D-glucuronic acid. It is a conjugate acid of a cytosylglucuronate." +11721,2-methoxypropane is an ether compound having methyl and isopropyl as the two alkyl groups. It has a role as an anaesthetic. +60147,Ent-tamsulosin is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin. +50909885,Gamma-butyrobetainyl-CoA(3-) is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is a conjugate base of a gamma-butyrobetainyl-CoA. +118796865,N-acetyl-D-hexosamine 1-phosphate(2-) is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a N-acetyl-D-hexosamine 1-phosphate. +123831,"N(omega),N(omega)-dimethyl-L-arginine is a L-arginine derivative having two methyl groups both attached to the primary amino moiety of the guanidino group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines, a L-arginine derivative and a dimethylarginine. It is a conjugate base of a N(omega),N(omega)-dimethyl-L-argininium(1+)." +56927848,"Tunicamycin A0 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +6971273,N(alpha)-methyl-L-histidine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(alpha)-methyl-L-histidine. It is a tautomer of a N(alpha)-methyl-L-histidine. +70789064,N-triacontanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base. +70690648,"Neojiangyouaconitine is a diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a diol and a tertiary amino compound. It derives from a hydride of an aconitane." +45266824,"Salmonella enterica sv. Minnesota LPS core oligosaccharide is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota." +96647,2-nitrophenyl beta-D-galactoside is a beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-galactoside and a C-nitro compound. It derives from a 2-nitrophenol. +182259,(-)-vestitol is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 4' and hydroxy groups at positions 7 and 2' respectively. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan. +5459911,Bis(beta-glucosyluronic acid)bilirubin is a (glucosyluronic acid)bilirubin. It has a role as a mouse metabolite. It is a conjugate acid of a bis(beta-glucosyluronate)bilirubin. +71581087,Desmethyldescarbamoylnovobiocin(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. It is a conjugate base of a desmethyldescarbamoylnovobiocin. +145712517,Beta-D-Galp6N(+)-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. +7846,But-1-yne is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound. +25915,"2-ethyl-5-methylpyrazine is a member of the class of pyrazines that is pyrazine with an ethyl group at position 2 and a methyl group at position 5 or vice versa. Found in tea, soybean paste, chocolate and sesame seed oil. It has a role as a flavouring agent and a Maillard reaction product. It is a member of pyrazines and a volatile organic compound." +6445540,"Ixabepilone is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a member of 1,3-thiazoles, a beta-hydroxy ketone, a lactam, a macrocycle and an epoxide." +70679226,"Heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 3-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide 3-sulfate." +10061042,"Cratoxyarborenone F is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6 and a methoxy group at position 4. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether." +25105201,1-O-(alpha-D-galactopyranosyl)-N-[11-(4-fluorophenyl)undecanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-fluorophenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +5319116,"Luteolin-4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Olea europaea. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a beta-D-glucoside and a trihydroxyflavone. It derives from a luteolin." +129626813,Allodeoxycholoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. It derives from an allodeoxycholic acid. It is a conjugate acid of an allodeoxycholoyl-CoA(4-). +11876210,"Isomultiflorenol is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13. It is a pentacyclic triterpenoid and a secondary alcohol." +10313037,"Sodium-23 atom is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2." +86583445,"4-hydroxy-5-methyl-6-pentadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound." +86290034,1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has a role as a human metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). +129626676,"(5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid." +53356759,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0)." +24944097,"Avibactam sodium is an organic sodium salt that is the monosodium salt of avibactam. Used in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor, an antibacterial drug and an antimicrobial agent. It contains an avibactam(1-)." +72551436,"(+)-taxifolin 3-O-alpha-L-arabinopyranoside is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinopyranose and a (+)-taxifolin." +138756171,16-(beta-D-glucopyranosyloxy)hexadecanoate is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. The major species at pH 7.3. It is a conjugate base of a 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. +11966141,"2-methylbutanoyl-CoA is a short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and a 2-methylbutyric acid. It is a conjugate acid of a 2-methylbutanoyl-CoA(4-)." +105086,"11,12-epoxy-3-methylcholanthrene is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It derives from a 3-methylcholanthrene." +90657729,"1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-beta-D-galactosyl-sn-glycerol is a monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a Brassica napus metabolite." +5281120,(15Z)-tetracosenoic acid is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate. +122391348,"(7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid." +86289321,1-palmityl-2-acetyl-3-linoleoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and linoleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a linoleic acid. +70697806,"Taiwankadsurin B is an organic heteropentacyclic compound found in Kadsura philippinensis. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, an oxacycle, an acetate ester and a methyl ester." +72193706,"Trans-2-dodecenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-dodecenedioyl-CoA." +42640292,"Dianversicoside G is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid, a monocarboxylic acid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane." +3037071,Allaric acid is a hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of an allarate(1-). +9940086,"(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid is the 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid." +24261,Silicon dioxide is a silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens. +5459800,3-oxoadipate(2-) is a dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. It derives from an adipate(2-). It is a conjugate base of a 3-oxoadipic acid. +71464627,"Asp-Leu-Thr-Asp is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-threonine." +157495,(S)-fluazifop-butyl is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl. It is an enantiomer of a fluazifop-P-butyl. +126456535,"15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA." +86289837,"(3R,16R)-3,16-dihydroxymargaric acid is an (omega-1)-hydroxy fatty acid that is (16R)-16-hydroxymargaric acid ((16R)-16-hydroxyheptadecanoic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (16R)-16-hydroxymargaric acid." +104838,"Imipenem is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems." +14034679,"Arugosin A (lactol form) is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one which is substituted by hydroxy groups at positions 1, 6, and 10, a 3,3-dimethylallyl group at position 2, a 3,3-dimethylallyloxy group at position 7, and a methyl group at position 8. It is a lactol, a cyclic ketone, a dibenzooxepine, an arugosin A and a polyphenol. It is a tautomer of an arugosin A (hydroxy-aldehyde form)." +121596247,"Prostaglandin G1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin G1." +5280507,"Sinapyl alcohol is a primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5. It has a role as a plant metabolite. It is a primary alcohol, a member of phenols and a dimethoxybenzene. It derives from a cinnamyl alcohol." +12896,4-(4-nitrophenylazo)aniline is azobenzene substituted at the phenyl 4-positions by an amino and a nitro group. It has a role as a dye and an allergen. It is a member of azobenzenes and a primary arylamine. It derives from an azobenzene. +25201421,7-(alpha-D-glucosyl)dihydrozeatin is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 7. It has a role as an Arabidopsis thaliana metabolite. +53262331,"2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-) is an organophosphate oxoanion obtained by removal of a total of three protons from the carboxy and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid." +70789019,"Dnp-Thr-Gln is a dipeptide consisting of L-threonine substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group." +86289739,"Icas#3 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid." +439323,Streptidine is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has a role as a metabolite. It is a member of guanidines and an amino cyclitol. It derives from a scyllo-inositol. +54676038,"Dicoumarol is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor." +7862,Ethylmercuric chloride is a highly toxic organomercury compound which is used as a fungicide for treating seeds. It has a role as a fungicide. It is a chlorine molecular entity and an organomercury compound. +132282068,Oscr#18-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#18. It derives from an oscr#18. It is a conjugate acid of an oscr#18-CoA(4-). +25201828,"N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-) is the conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a N(3)-oxalyl-L-2,3-diaminopropionic acid." +260534,"17-O-deacetylvindoline is a vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. It is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a vindoline. It is a conjugate base of a 17-O-deacetylvindolinium." +1068,"Dimethyl sulfide is a methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has a role as a bacterial xenobiotic metabolite, a marine metabolite, an EC 3.5.1.4 (amidase) inhibitor, an algal metabolite and an Escherichia coli metabolite." +456304,"Integrastatin A is an organic heterotetracyclic compound that is 6H-6,12-epoxydibenzo[b,f]oxocin-11(12H)-one substituted by hydroxy groups at positions 4, 7 and 8, a hydroxymethyl group position 1, methyl groups at positions 6 and 12 and methoxy groups at positions 3 and 9. It is isolated as a racemate from Unidentified fungi (New mexico) and has been shown to exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, a bridged compound, a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound, a polyphenol and a primary alcohol." +196473,"N-(4-aminobenzoyl)-L-glutamic acid is a dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide, a substituted aniline and a N-acyl-L-alpha-amino acid. It is a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate." +134716635,(S)-beta-macrocarpen-15-ol is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a primary allylic alcohol and a sesquiterpenoid. It derives from a (S)-beta-macrocarpene. +2678,"Cetirizine is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether." +71817231,Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside. +465430,"Rhinacanthin D is a carboxylic ester obtained by the formal condensation of 2-hydroxy-3-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione with 1,3-benzodioxole-5-carboxylic acid. Isolated from Rhinacanthus nasutus, it exhibits antiviral activity. It has a role as a metabolite, an antiviral agent and an anti-allergic agent. It is a carboxylic ester, a member of benzodioxoles, an enol and a hydroxy-1,4-naphthoquinone." +129626687,"2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine." +71581251,"(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA." +25148534,"Chaetomugilin D is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is an azaphilone, an organic heterotetracyclic compound, a delta-lactone, an organochlorine compound, an enone and a tertiary alcohol." +86289889,"Ibha#18 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#18, an icas#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid." +12070223,"4,4-dimethyl-5alpha-cholest-8-en-3beta-ol is a cholestanoid that is 5alpha-cholesta-8-en-3beta-ol bearing two additional methyl substituents at position 4. It has a role as a mouse metabolite. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid." +91826545,"BDA-366 is a member of the class of anthraquinone that is 1,4-diamino-9,10-anthraquinone in which the two amino groups are carrying 3-(diethylamino)-2-hydroxypropyl and (oxiran-2-yl)methyl substituents. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthraquinone, an epoxide, a tertiary amino compound, a secondary amino compound and a secondary alcohol. It derives from a 9,10-anthraquinone." +122164828,"5alpha-pregnane-3,20beta-diol disulfate is a steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3,20beta-diol disulfate anion and a 5alpha-pregnane-3,20beta-diol disulfate(2-)." +5282608,"24-methylpentacosanoic acid is a methyl-branched fatty acid that is pentacosanoic acid substituted by a methyl group at position 24. It is a very long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It derives from a pentacosanoic acid." +54671989,"Methyl 4,23,29-trihydroxy-3,4-seco-olean-12-en-3-oate-28-oic acid is a tetracyclic triterpenoid with a seco-oleanane type skeleton isolated from the stem barks of Kalopanax pictus. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid and a methyl ester." +118796904,Copper(II) chloride pentahydrate is a hydrate that is the pentahydrate form of copper(II) chloride. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a halide mineral and a hydrate. It contains a copper(II) chloride. +57403927,"1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid." +70678709,"Balsaminolate is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate." +135398663,"3',5'-cyclic IMP is a 3',5'-cyclic purine nucleotide having hypoxanthine as the nucleobase. It has a role as a mammalian metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleoside 3',5'-cyclic phosphate and a 3',5'-cyclic purine nucleotide. It derives from an inosine. It is a conjugate acid of a 3',5'-cyclic IMP(1-)." +5460069,N-formyl-L-aspartate(2-) is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formyl-L-aspartic acid. +63013,"(R,R)-tramadol hydrochloride is a hydrochloride resulting from the reaction of (R,R)-tramadol with 1 molar equivalent of hydrogen chloride; the (R,R)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol hydrochloride." +91972205,"(4E,6E)-3-hydroxydeca-4,6-dienoic acid is a hydroxy monocarboxylic acid that is deca-4,6-dienoic acid substituted by a hydroxy group at position 3 (the 4E,6E-stereoisomer). It has a role as a metabolite. It is a conjugate acid of a (4E,6E)-3-hydroxydeca-4,6-dienoate." +146014738,Noribogaine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine. +441436,"Perseitol is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6." +70697954,"3beta-[(alpha-L-arabinopyranosyl)oxy]-20beta-hydroxyursan-28-oic acid delta-lactone is a triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a triterpenoid saponin, a delta-lactone, an alpha-L-arabinopyranoside, a monosaccharide derivative and a terpene lactone." +40490648,"13-oxo-9Z,11E-ODE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 13-oxo-9Z,11E-ODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxooctadecadienoate. It is a conjugate base of a 13-oxo-9Z,11E-ODE." +489139,"PF 1163A is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a secondary alcohol, a lactam and an aromatic ether." +64939,"Sulfametrole is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is a sulfonamide antibiotic, a member of thiadiazoles, an aromatic ether and a substituted aniline. It derives from a hydride of a 1,2,5-thiadiazole." +4581,"Octopamine is a member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates. It has a role as a neurotransmitter. It is a member of phenylethanolamines and a member of tyramines. It is a conjugate base of an octopaminium." +2354,Diminazene is a triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has a role as an antiparasitic agent and a trypanocidal drug. It is a triazene derivative and a carboxamidine. It is a conjugate base of a diminazene(2+). +9208,"Cinnoline is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is a mancude organic heterobicyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene." +129320402,"(3S)-(+)-asterisca-2(9),6-diene is a bicyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin." +135406888,"1,1-diethyl-2-hydroxy-3-oxotriazane is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two ethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a nitroso compound and a tertiary amino compound. It is a conjugate acid of a NONOate(1-)." +5280802,"(E)-sinapaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a dimethoxybenzene and a member of phenols. It derives from an (E)-cinnamaldehyde." +122391241,"Tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 9'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a (-)-(7R,8S)-guaiacylglycerol and a 3',5'-di-O-methyltricetin." +70678737,"Alvaradoin N is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of anthracenes, a C-glycosyl compound and a polyphenol." +5317045,(3E)-3-nonen-2-one is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as an EC 2.5.1.18 (glutathione transferase) inhibitor and a fumigant. +9825161,"AS-I-145 is an indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene. It has a role as an antineoplastic agent. It is an indolecarboxamide, an aromatic amine, an aromatic ether and an organochlorine compound." +91825597,"DTDP-beta-L-daunosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-beta-L-daunosamine." +68231,"Actinidine is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid." +129626719,Beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside. +6971019,L-threonine zwitterion is zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-threonine. +132282077,"Oscr#21(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#21." +16109779,"Ardisianoside A is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a heptasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane." +10549853,"(24S,25)-epoxy-7alpha-hydroxycholesterol is an oxysterol that is (24S,25)-epoxycholesterol bearing a hydroxy substituent at the 7alpha-position. It is a cholestanoid, a 7alpha-hydroxy steroid, a 3beta-sterol, an oxysterol, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid." +53262363,L-selenomethionine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a L-selenomethionine. +86289392,Iminoaspartate(1-) is a dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an iminoaspartic acid. It is a conjugate acid of an iminoaspartate. +5319249,Alpha-D-Galp-(1->4)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a beta-D-glucose. +716319,2-fluoro-L-phenylalanine is a 2-fluorophenylalanine that has L-configuration. It is a 2-fluorophenylalanine and a L-phenylalanine derivative. It is an enantiomer of a 2-fluoro-D-phenylalanine. +5229,SKF-96365 free base(1+) is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base. +135413542,"Ceftobiprole is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles." +23205,"Helenalin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has a role as an anti-inflammatory agent, an antineoplastic agent, a plant metabolite and a metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol." +21584721,"2-hydroxydecanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxydecanoic acid." +24796510,"(3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3S,4E)-3-methyldec-4-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3S,4E)-3-methyldec-4-en-1-yl sulfate." +52921821,"(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid is a very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate." +443244,UDP-6-sulfoquinovose is a UDP-sugar having 6-sulfoquinovose as the sugar component. It is an UDP-sugar and a carbohydrate sulfonate. It derives from a quinovose. It is a conjugate acid of an UDP-6-sulfoquinovose(3-). +6449835,"(13S)-12,13-epoxyoctadeca-9,11-dienoic acid is a C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group. It is a polyunsaturated fatty acid, an epoxy fatty acid and a long-chain fatty acid. It derives from an octadeca-9,11-dienoic acid." +446220,"Cocaine is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+)." +9076,"4-ethoxyaniline is an aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin. It has a role as a drug metabolite. It is a substituted aniline, an aromatic ether and a primary amino compound." +12444908,"Voachalotine is a monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several Tabernaemontana species. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol, a methyl ester and an organic heteropentacyclic compound." +25245689,"Neryl diphosphate(3-) is an organophosphate oxoanion that is the trianion of neryl diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a neryl diphosphate." +70789001,"Alpha-Kdo-(2->4)-5,6-dehydro-alpha-Kdo-OAll is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit joined via an alpha-(2->4)-linkage to a 5,6-dehydro-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit with an O-allyl group at the anomeric centre." +439901,4'-O-methylisoflavone is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. It derives from an isoflavone. +49791941,Alcuronium bromide is the bromide salt of alcuronium. It has a role as a drug allergen. It is an organic salt and an organic bromide salt. It contains an alcuronium. +5283120,Prostaglandin D2 ethanolamide is an N-acylethanolamine resulting from the formal condensation of the carboxy group of prostaglandin D2 with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from a prostaglandin D2. +10112,"Calcium carbonate is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound." +5280723,"Prostaglandin E1 is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a prostaglandin E1(1-)." +122087,"3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one. It is a member of benzamides, an alpha-chloroketone and a dichlorobenzene." +91826598,(7R)-6-deoxy-D-manno-oct-7-ulosuronic acid is a ketoaldonic acid obtained by oxidation of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid to the corresponding aldehyde. It is a ketoaldonic acid and an aldehyde. It is a conjugate acid of a (7R)-6-deoxy-D-manno-oct-7-ulosuronate. +46926300,"(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate is the 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3. It is a conjugate base of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid." +91825650,"[(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid; major species at pH 7.3. It is a conjugate base of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid." +86289628,"(9Z,12Z)-heptadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-heptadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-heptadecadienoyl-CoA(4-)." +56927996,"DTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-) is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose." +11484393,"3-O-ethylentacapone is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone." +57339210,"Dihydrochanoclavine-I aldehyde is an ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer). It is an ergot alkaloid, an organic heterotricyclic compound and an aldehyde. It is a conjugate base of a dihydrochanoclavine-I aldehyde(1+)." +91658895,Sodium glycerol 2-phosphate tetrahydrate is a hydrate that is the tetrahydrate form of sodium glycerol 2-phosphate. It contains a sodium glycerol 2-phosphate. +10519161,"Pancixanthone B is a member of the class of xanthones that is a tetracyclic compound 1,2-dihydro-6H-furo[2,3-c]xanthen-6-one substituted by hydroxy groups at positions 5 and 10 and methyl groups at positions 1,1 and 2. It has been isolated from Calophyllum pauciflorum and Garcinia vieillardii. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an organic heterotetracyclic compound." +637542,4-coumaric acid is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate. +5311136,"GR 65630 is a member of the class of methylindoles that is 1-methylindole substituted at position 3 by a 3-(4-methylimidazol-5-yl)propanoyl group. It is a methylindole, a member of imidazoles and an aromatic ketone." +70698389,"N-[4-(1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl)benzoyl]-beta-alanine is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine." +72715818,1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate. +56927983,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate." +101712280,"(-)-homalomenol D is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecan-8-ol which is substituted by methyl groups at positions 2 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2R,5S,6S,7R,8R (as shown), or the enantiomer. It is an organic heterotricyclic compound, a sesquiterpenoid, a tertiary alcohol and a cyclic ether." +21626422,"Coriatin is a sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has a role as a plant metabolite. It is a tertiary alcohol, a diol, a sesquiterpene lactone, an organic heterotetracyclic compound, a spiro-epoxide and a bridged compound." +9032,"Potassium cyanide is a cyanide salt containing equal numbers of potassium cations and cyanide anions. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor, an EC 1.15.1.1 (superoxide dismutase) inhibitor and a neurotoxin. It is a cyanide salt, a one-carbon compound and a potassium salt." +56665038,"Ajuganipponin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide." +441445,"(2S,4S)-hypoglycin B is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a member of cyclopropanes, an olefinic compound and a 5-L-glutamyl amino acid. It derives from a (2S,4S)-hypoglycin A." +90659307,"1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9Z,12Z,15Z)-octadecatrienoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and an alpha-linolenic acid." +53355795,"Fruticoside F is a steroid saponin that is ergosta-7,24(28)-diene-21-thioic S-acid attached to an acetyloxy group at position 2, an alpha-L-quinovopyranosyloxy group at position 3 and a methyl group at position 4 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is an acetate ester, a deoxyglucose derivative, a monosaccharide derivative, a steroid ester, a steroid saponin, a monothiocarboxylic acid and a steroid acid." +9543053,"2,4,6-trioxoheptanoate is a trioxo monocarboxylic acid anion. It derives from a heptanoate. It is a conjugate base of a 2,4,6-trioxoheptanoic acid." +5318278,"7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-4E-heptene-3-one is an enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an enone and a member of guaiacols." +94485,Tetratriacontanoic acid is a straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a tetratriacontanoate. +102521012,"2-glyceryl 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoate is a 2-monoglyceride obtained by formal condensation of the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from an 11,12-EET." +3081439,"Icosanoyl-CoA is a very long-chain fatty acyl-CoA that is the S-icosanoyl derivative of coenzyme A. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A." +45479569,"Trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-ribofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose." +59757,"Tepoxalin is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inhibitor, a lipoxygenase inhibitor and an immunomodulator. It is a member of pyrazoles, an aromatic ether, a hydroxamic acid and a member of monochlorobenzenes." +70679243,N-hexadecanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a hexadecanoic acid. +6436055,"Cefcapene is a cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a cephalosporin, a carboxylic acid, a carbamate ester, an enamide, a member of 1,3-thiazoles and a secondary carboxamide." +25112530,"Ciliatamide B is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a octanoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial and moderate cytotoxicity towards HeLa cells. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a member of caprolactams and a lipopeptide. It derives from an octanoic acid." +122164878,"10,11-dihydro-20,20,20-trihydroxyleukotriene B4 is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-)." +72193826,"(2E,15Z)-tetracosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z)-tetracosadienoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z)-tetracosadienoyl-CoA(4-)." +145944419,"Monapinone E is a naphthopyran that is 3,4-dihydronaphtho[2,3-c]pyran-1-one which is substituted by a (2R,4R)-2,4,9-trihydroxynonyl group at position 3 and a methoxy group at position 7. Published in Acta Pharm. Sin. B, 2013, 3, 163-166. See also J. Antibiot., 2011, 64, 503-508. It is an aromatic ether, a member of phenols, a delta-lactone, a secondary alcohol, a primary alcohol and a naphtho-alpha-pyrone." +345512,Acronycine is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has a role as an antineoplastic agent and a metabolite. It is a member of acridone derivatives and an alkaloid. +689075,Methyl caffeate is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is an alkyl caffeate ester and a methyl ester. +5328779,"Tyrphostin B42 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide." +1188,9H-xanthine is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine. +52931520,"(25R)-3beta,26-dihydroxycholest-5-en-7-one is an oxysterol that is 7-ketocholesterol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 26-hydroxy steroid, an oxysterol, a 7-oxo steroid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +9600413,17beta-estradiol 6-O-(carboxymethyl)oxime is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol. +24848381,Vincristine(2+) is a vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has a role as an antineoplastic agent. It is a conjugate acid of a vincristine. +637920,(3E)-pent-3-en-2-one is a methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has a role as a flavouring agent and a plant metabolite. It is a methyl propenyl ketone and a volatile organic compound. +25271599,"Hexadec-2-enoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a hexadecenoyl-CoA and an 11,12-saturated fatty acyl-CoA." +70698361,"(25R)-Delta(7)-dafachronate is a steroid acid anion that is the conjugate base of (25R)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(7)-dafachronic acid." +68144,"Phenylacetylglycine is a N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group. It has a role as a mouse metabolite and a human metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It is a conjugate acid of a phenylacetylglycine(1-)." +54738022,"3-decaprenyl-4,5-dihydroxybenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4,5-dihydroxybenzoic acid." +5460058,3-hydroxy-L-glutamate(2-) is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 3-hydroxy-L-glutamate(1-). +76168118,"2-hydroxy-6-oxo-2,4-heptadienoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxo-2,4-heptadienoic acid." +25245080,Sucrose 6(F)-phosphate(2-) is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a sucrose 6(F)-phosphate. +10502865,"Inflexin is an ent-kaurane diterpenoid that is ent-kaur-16-ene substituted by an alpha-hydroxy group at position 1, beta-acetoxy groups at positions 3 and 6a and oxo groups at positions 11 and 15. Isolated from Isodon excisus and Rabdosia inflexa,it acts as an aromatase inhibitor. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is an ent-kaurane diterpenoid, an acetate ester, a cyclic ketone, a bridged compound and a secondary alcohol." +70698179,"2''-O-rhamnosylscoparin is a flavone C-glycoside that is 5,7,4'-trihydroxy-3'-methoxyflavone substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 8. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a trihydroxyflavone, a monomethoxyflavone and a disaccharide derivative." +49852402,Beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)]-beta-D-GalpNAc is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a galactosamine oligosaccharide and an amino tetrasaccharide. +25701,"Cysteic acid is an amino sulfonic acid that is the sulfonic acid analogue of cysteine. It has a role as an animal metabolite. It is an alanine derivative, an amino sulfonic acid, a carboxyalkanesulfonic acid, a cysteine derivative and a non-proteinogenic alpha-amino acid." +92136173,"Luxol fast blue MBS is a guanidinium salt that is the bis[1,3-di(2-tolyl)guanidinium] salt of a copper phthalocyanine-disulfonic acid. A dye that is soluble in alcohols and phospholipids and is used to demonstrate myelin. It has a role as a fluorochrome and a histological dye. It is a guanidinium salt and an organosulfonate salt. It contains a Luxol fast blue MBS(2-)." +51351712,Oxidized dinoflagellate luciferin(2-) is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is a conjugate base of an oxidized dinoflagellate luciferin. +83290,"Caldopentamine is a polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane. It has a role as a marine metabolite. It is a polyazaalkane, a primary amino compound and a secondary amino compound. It is a conjugate base of a caldopentamine(4+)." +45266844,"Beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2. It is an amino pentasaccharide, an amino oligosaccharide and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc." +8215,"Docosanoic acid is a straight-chain, C22, long-chain saturated fatty acid. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a behenate." +174,"Ethylene glycol is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol." +72193825,"(2E,15Z)-tetracosadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z)-tetracosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z)-tetracosadienoyl-CoA." +39468,"Levobunolol is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. It has a role as an antiglaucoma drug and a beta-adrenergic antagonist. It is a propanolamine, a cyclic ketone and an aromatic ether. It is a conjugate acid of a levobunolol(1+). It derives from a hydride of a tetralin." +86289587,"Mastoparan-B is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising leucyl, lysyl, leucyl, lysyl, seryl, isoleucyl, valyl, seryl, tryptophyl, alanyl, lysyl, lysyl, valyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa basalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide." +72193783,"(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA." +86289350,"3,6-dichlorocatechol(1-) is a phenolate anion that is the conjugate base of 3,6-dichlorocatechol, obtained by deprotonation of one of the twophenolic hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,6-dichlorocatechol." +72715850,"Beta-D-Tyvp-(1->3)-beta-D-GalpNAc6,OMe2 is an amino disaccharide consisting of N-acetyl-6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside." +6857571,Hydroxidooxidosulfate(1-) is a sulfur oxoanion. It is a conjugate base of a dihydroxidosulfur. It is a conjugate acid of a dioxidosulfate(2-). +91825624,4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 17-hydroxy-2-oxoheptadecyl group. It is a primary alcohol and a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one. +45266876,"3-mesyloxymethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester." +50900602,"(+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid." +16723444,"Elongatol E is a sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a cyclic ether, a diol, an organic heterotricyclic compound and a sesquiterpenoid." +91857978,"Beta-D-Galp-(1->4)-alpha-D-Glcp-(1->6)-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from an isomaltose and an alpha-lactose." +65863,"1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes." +91846676,Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a laminarabiose and a gentiobiose. +71627228,5-oxo-delta-bilirubin is a biladiene that is the 5-oxo derivative of delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 5-oxo-delta-bilirubin(2-). +11753405,"Isochamaejasmenin B is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position (the meso-isomer). Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones." +10783457,"Beta,beta-trehalose is a trehalose in which both glucose residues have beta-configuration at the anomeric carbon. It is a trehalose and a beta-D-glucoside." +4418048,Glutarate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-). +44263866,D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-D-GalNAc-ol is a branched amino pentasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen. +91859030,Alpha-D-Glcp-(1->2)-[alpha-D-Glcp-(1->3)]-beta-D-Galp is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp and an alpha-D-Glcp-(1->3)-beta-D-Galp. +52926298,1-heptadecanoyl-sn-glycero-3-phosphoserine is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-sn-glycero-3-phosphoserine(1-). +56599865,"19,28-didehydroxyrubiarbonol A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol." +137936,Ethyl(trimethyl)silane is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group. +53359579,"(+)-(8S,8'R)-9'-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols, a dimethoxybenzene and an acetate ester." +57461357,24-ethylcoprostanol is a member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has a role as a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a coprostanol. +20448611,"Thiophosphate(2-) is a phosphorus oxoanion obtained by selective deprotonation of two of the three phosphate OH groups of thiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphorothioic O,O,O-acid." +24892735,"Protoaphin aglucone is the aglycone of protaphin, a yellow hydroxylated quinoid pigment found in aphids. It is a member of biphenyls, a member of phenols, a benzoisochromanequinone and a member of p-quinones. It is a conjugate acid of a protoaphin aglucone(1-)." +23278715,Framycetin(6+) is an organic cation obtained by protonation of the six amino groups of framycetin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a framycetin. +447330,(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA. +5351515,"Jaconine is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, a diol and an organochlorine compound. It derives from a jacoline." +17757236,"Umbelliferone sulfate(1-) is an organosulfate oxoanion that is the conjugate base of umbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of an umbelliferone sulfate." +4488713,3-isopropenyl-6-oxoheptanoic acid is a 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively. It derives from a heptanoic acid. It is a conjugate acid of a 3-isopropenyl-6-oxoheptanoate. +71728418,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(hexacosanoyl)sphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a human metabolite and a mouse metabolite. It derives from a hexacosanoic acid. +86290188,Tetradecanoyl-AMP(1-) is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of tetradecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a tetradecanoyl-AMP. +118797966,"Cyanidin 3-O-{6-O-[(Z)-4-coumaroyl]-beta-D-glucoside} is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a cis-4-coumaric acid." +3008868,"Dieckol is a phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has a role as a metabolite, a radical scavenger, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a hepatoprotective agent and an anticoagulant. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol." +131708311,"HP_dp14_0001 is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate." +130470,"D-glycero-D-altro-octulose-1,8-bisphosphate is a ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is a ketooctose derivative and a ketose phosphate." +46878432,Sphinganine 1-phosphate(1-) is the anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sphinganine 1-phosphate. +12001831,"Prohexadione-calcium is a calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator, an agrochemical and a gibberellin biosynthesis inhibitor. It contains a prohexadione(2-)." +6455355,"(3beta,5alpha)-ergosta-8,22-dien-3-ol is a 3beta-sterol consisting of an ergostane skeleton with double bonds at positions 8(9) and 22. It is an ergostanoid and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane." +58071245,"1-amino-15-oxo-4,7,10-trioxa-14-azaoctadecan-18-oic acid is a polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is a polyether, a monocarboxylic acid, a secondary carboxamide and a primary amino compound." +61253,"Octyl gallate is a gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. It has a role as a food antioxidant, a plant metabolite and a hypoglycemic agent." +5281766,4-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 4-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid. +12304273,"Gamma-curcumene is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound." +2431,"Bretylium is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent." +23584683,"Jaspamide D is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle." +5281666,"Kaempferide is a monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. It has a role as an antihypertensive agent and a metabolite. It is a trihydroxyflavone, a monomethoxyflavone and a 7-hydroxyflavonol. It derives from a kaempferol. It is a conjugate acid of a kaempferide(1-)." +72193681,"Tetracenomycin F2(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F2, obtained by deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a tetracenomycin F2. It is a conjugate acid of a tetracenomycin F2(2-)." +5318659,"Phlorizin chalcone is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 4' and 6 and a beta-D-glucopyranosyloxy group at position 2' respectively. It has a role as a plant metabolite and an antioxidant. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone." +139600850,"1-O-[4-O-(5-phenylpentyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(5-phenylpentyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +91825566,"Chaetoglocin D is a member of the class of piperidones that is piperidine-2,4-dione substituted by an ethyl group at position 5 and a 1-hydroxyethylidene group at position 3 (the (3E,5R-stereoisomer). It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has a role as a Chaetomium metabolite." +439959,Benzyl cetraxate is the benzyl ester of cetraxate. It is a benzyl ester and a member of cetraxates. It is a conjugate base of a benzyl cetraxate(1+). +21627696,"Buddlenol B is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a guaiacyl lignin, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol." +78967,"1,2,4-trioxolane is a member of the class of trioxolanes that is cyclopentane in which the carbon atoms at positions 1, 2 and 5 are replaced by oxygen atoms." +25200593,"2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid is a 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has a role as a plant metabolite. It is a 2-hydroxydicarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a malic acid." +6992697,N(2)-acetyl-L-lysine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine. +91972294,Alpha-mycolate type-1 (II) is the conjugate base of alpha-mycolic acid type-1 (II). A class of mycolic acids characterized by the presence of a proximal trans and a distal cis cyclopropyl group in the meromycolic chain. +25137849,Pseudoephedrine hydrochloride is a hydrochloride that is the monohydrochloride salt of pseudoephedrine. It has a role as a plant metabolite. It contains a pseudoephedrine(1+). +9546747,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a linoleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion." +44311686,Loracarbef zwitterion is the zwitterionic form of loracarbef. It is a carbacephem and a zwitterion. It is a tautomer of a loracarbef. +70680324,Isotridecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isotridecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an isotridecanoyl-CoA. +441336,"Mometasone furoate is a 2-furoate ester, a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an organochlorine compound and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It derives from a mometasone." +93736,"Ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is a member of the class of pyrazolopyrimidines that is pyrazophos in which the the thiophosphate group has been hydrolysed to the corresponding hydroxy group. The active fungicide of the profungicide pyrazophos. It has a role as an antifungal agrochemical, an insecticide, a phospholipid biosynthesis inhibitor and a fungicide. It is an ethyl ester, a pyrazolopyrimidine and an organic hydroxy compound." +2257249,"NAV2729 is a pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a pyrazolopyrimidine, a C-nitro compound and a member of monochlorobenzenes." +6987,Piperitone is a p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a cyclic terpene ketone. +53483951,"2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans and a member of phenols." +86290208,"8-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 8-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of an 8-PAHSA." +445100,P-nitrophenylphosphocholine is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten. +40466930,"(R)-citalopram(1+) is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+)." +25137877,"Yo-Pro-3 is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, an organic iodide salt, an ammonium salt, a cyanine dye and a member of quinolines. It contains a Yo-Pro-3(2+)." +70698360,"(25S)-dafachronate is a steroid acid anion that is the conjugate base of (25S)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5alpha,25S)-3-oxocholestan-26-oic acid." +71616,"Voriconazole is a triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as a P450 inhibitor. It is a member of pyrimidines, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug." +227939,2-aminoheptanoic acid is an alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is a tautomer of a 2-aminoheptanoic acid zwitterion. +69961,"Methionine sulfone is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid." +44140555,"Cy3B dye NHS ester is a fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has a role as a fluorochrome. It is an iminium betaine, an organic heteroheptacyclic compound and a cyanine dye." +21632992,"Sciscllascilloside E-1 is a triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a pentasaccharide derivative, an oxaspiro compound, a ketone, a primary alcohol and a pentacyclic triterpenoid." +49859702,"5-ammoniopentanal is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 5-aminopentanal." +9048,Cycloguanil hydrochloride is the hydrochloride salt of cycloguanil. It is an organic molecular entity and a hydrochloride. It contains a cycloguanil. +86583448,"1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 14:0 and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-sn-glycero-3-phosphoethanolamine." +77845952,"Aspirin-triggered resolvin D3 is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer) It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid." +53465643,"Ajugaciliatin G is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an organic heterotricyclic compound, a diol and an acetate ester." +137938,"2-tetradecanoylglycerol is a 2-monoglyceride where the acyl group is tetradecanoyl (myristoyl). It is a 2-monoglyceride, a monoacylglycerol 14:0 and a tetradecanoate ester." +11067153,Mugineic acid is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of a mugineate(2-) and a mugineate(1-). +15560324,Gypsogenic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid and a hydroxy carboxylic acid. It is a conjugate acid of a gypsogenate(2-). It derives from a hydride of an oleanane. +13836,"Chlormequat chloride is an organic chloride salt comprising equal numbers of chlormequat and chloride ions. A gibberellin biosynthesis inhibitor, it is used as a plant growth retardant to produce plants with sturdier, thicker stalks, facilitating the havesting of ornamental flowers and cereal crops. It has a role as a plant growth retardant and an agrochemical. It is an organic chloride salt and a quaternary ammonium salt. It contains a chlormequat." +136033744,MoO2-molybdopterin cofactor is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. It is a conjugate acid of a MoO2-molybdopterin cofactor(2-). +484,4-aminoimidazole is an aminoimidazole that is 1H-imidazole substituted by an amino group at position 4. It derives from a hydride of a 1H-imidazole. +46878417,3-dehydro-L-gulonate is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydro-L-gulonic acid. +10405960,"Dihydrolicoisoflavone A is a member of the class of 7-hydroxyisoflavones that is the 2,3-dihydro derivative of licoisoflavone A. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a licoisoflavone A." +1132,"Thiamine(1+) diphosphate is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) diphosphate(1). It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a thiamine(1+) diphosphate(1-) and a thiamine(1+) diphosphate(3-)." +5459948,"Rifamycin B is a carboxylic acid, an acetate ester, an organic heterotetracyclic compound and a member of rifamycins. It is a conjugate acid of a rifamycin B(2-)." +25244355,(S)-2-hydroxypropylphosphonate is the organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3. It is a conjugate base of a (S)-2-hydroxypropylphosphonic acid. +86289528,"13,14-dihydrolipoxin A4 is a trienoic fatty acid obtained by formal hydrogenation across the 13,14-double bond of lipoxin A4. It has a role as a human metabolite. It is a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid." +58436112,"Resolvin D4 is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid." +5281004,"Budesonide is a glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has a role as an anti-inflammatory drug, a bronchodilator agent and a drug allergen. It is an 11beta-hydroxy steroid, a glucocorticoid, a cyclic acetal, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +3767,Isoniazide is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid. +23969,"Arsane is an arsine, a member of arsanes and a mononuclear parent hydride. It is a conjugate base of an arsonium. It is a conjugate acid of an arsanide." +6971026,D-erythro-isocitrate(3-) is a isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a D-erythro-isocitric acid. It is an enantiomer of a L-erythro-isocitrate(3-). +439850,"2'-O-methyllicodione is a beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted into the its methyl ether. It is an aromatic ether, a beta-diketone, a member of phenols, a member of dihydrochalcones and an aromatic ketone. It derives from a licodione. It is a conjugate acid of a 2'-O-methyllicodione(1-)." +58743253,1-deoxy-3-dehydrosphinganine(1+) is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxy-3-dehydrosphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxy-3-dehydrosphinganine. +16533,"Betamethasone valerate is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a betamethasone." +101080438,"3'-L-valyl-AMP is an L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-valyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +11998,"2-chloro-1,4-phenylenediamine is a diamine that is 1,4-phenylenediamine substituted at position 2 by a chloro group. It has a role as a dye. It is a diamine and a member of monochlorobenzenes. It derives from a 1,4-phenylenediamine. It is a conjugate base of a 2-chloro-1,4-phenylenediaminium." +4614857,"Azocarmine B(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid. It is a conjugate base of an azocarmine B free acid." +91862755,Beta-D-GlcpN-(1->3)-beta-D-GlcpN is an amino disaccharide consisting of two molecules of 2-amino-2-deoxy-beta-D-glucopyranose linked by a (1->3) glycosidic bond. It is an aminoglycoside and an amino disaccharide. +12433,Dibromoacetic acid is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are replaced by bromo groups. It has a role as a marine metabolite and an apoptosis inducer. It is a monocarboxylic acid and a 2-bromocarboxylic acid. It derives from an acetic acid. +451476,"Acid fuchsin is an organic sodium salt that is the disodium salt of 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid. It is used in the Van Gieson method in conjunction with picric acid to demonstrate collagen fibres red, and in Masson's trichrome to colour smooth muscle in contrast to collagen. It has a role as a histological dye. It contains an acid fuchsin(2-)." +91825628,4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 4-methyl-2-oxododecyl group. +478266,"L-ornithine 2-naphthylamide is an L-ornithine derivative that is the amide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-ornithine derivative." +102547,"1,2-distearoylphosphatidylethanolamine is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 and C-2 is stearoyl. It derives from an octadecanoic acid. It is a conjugate base of a 1,2-distearoylphosphatidylethanolaminium. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine zwitterion." +16681432,"Carbetocin is oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus. It has a role as an oxytocic." +25105145,1-O-(alpha-D-galactopyranosyl)-N-[8-(4-trifluoromethyl)phenyloctanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-[(4-trifluoromethyl)phenyl]octanoyl group attached to the nitrogen. It is a glycophytoceramide and an alpha-D-galactose. +1376691,"N-[2-(1,3-benzoxazol-2-yl)phenyl]-4-methylbenzenesulfonamide is a sulfonamide that is 4-methylbenzenesulfonamide in which one of the hydrogens attached to nitrogen atom is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. It is a member of 1,3-benzoxazoles and a sulfonamide." +122706144,N-hydroxy-L-trihomomethionine is an N-hydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytrihomomethionine. It is a conjugate acid of a N-hydroxy-L-trihomomethioninate. +91826521,"Alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide." +88412,Butyrylglycine is a N-acylglycine obtained by formal condensation of the carboxy group of butyric acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a butyric acid. It is a conjugate acid of a butyrylglycinate. +71768096,"Poly[d(TTC)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of two thymidine residues and one deoxycytidine residue, with all residues connected by 3'->5' phosphodiester linkages." +9548884,16(R)-HETE is a 16-HETE in which the chiral centre at position 16 has R-configuration. It has a role as a mouse metabolite. It is a conjugate acid of a 16(R)-HETE(1-). It is an enantiomer of a 16(S)-HETE. +51351739,3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp is an oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively. It is an oligosaccharide phosphate and a trisaccharide derivative. +84113,Dodecyl dodecanoate is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. It derives from a dodecan-1-ol. +135563765,5'-pApG-3'(3-) is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3. +5288346,O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine is a serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion. +9086,"3-aminopropan-1-ol is a member of the class of propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is a primary alcohol, a primary amine and a propanolamine." +123996,"Coenzyme gamma-F420-2 is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme gamma-F420-2(5-) and a coenzyme gamma-F420-2(4-)." +846,"Kynurenine is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate." +1182,Valine is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate. +71311469,D-(1-(13)C)glucitol is a glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope. It is a glucitol and a (13)C-modified compound. +135398631,"Guanosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as a metabolite, a biomarker, an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate acid of a guanosine 5'-monophosphate(2-)." +44182304,2-hydroxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 2-hydroxy-5-methyl-1-naphthoate. +10741001,"Remangiflavanone B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones." +57370983,L-dihomomethionine is an L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a dihomomethionine. It is a tautomer of a L-dihomomethionine zwitterion. +5280512,"Demethylmacrocin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.. It is an aldehyde, an enone, a macrolide antibiotic, a monosaccharide derivative, a disaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate acid of a demethylmacrocin(1+)." +3246995,Ditetradecanoyl phosphatidylglycerol is a phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of a ditetradecanoyl phosphatidylglycerol(1-). +90657435,(R)-2-hydroxyhexadecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyhexadecanoyl-CoA. +442510,"Cleomiscosin A is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol." +9866696,"Aloin is a diastereoisomeric mixture of aloin A (barbaloin) and aloin B (isobarbaloin), which have similar properties. It is a bitter-tasting, yellow-brown colored compound found in the exudate of at least 68 Aloe species at levels of up to 6.6% of leaf dry weight (making between 3% and 35% of the total exudate), and in another 17 species at indeterminate levels. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. It has a role as a laxative and an EC 1.14.18.1 (tyrosinase) inhibitor. It contains an aloin A and an aloin B." +6634,"Sulfachloropyridazine is a sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has a role as an antibacterial drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines and an organochlorine compound." +9859285,"7-hydroxy-L-tryptophan is an optically active form of 7-hydroxytryptophan having L-configuration. It is a 7-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative." +4649,4-aminosalicylic acid is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has a role as an antitubercular agent. It is an aminobenzoic acid and a member of phenols. It derives from a salicylic acid. It is a conjugate acid of a 4-aminosalicylate(1-). +92136119,"FR171456 is a steroid acid that is 9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid which is substituted by hydroxy groups at the 3beta, 8alpha, and 11alpha positions, by a methyl group at the 4beta position, and by oxo groups at positions 1 and 6. It is a cholesterol and ergosterol synthesis inhibitor isolated from the fungus Sporormiella minima that specifically targets the enzyme, sterol-4-alpha-carboxylate-3-dehydrogenase, encoded by ERG26 in budding yeast, and NSDHL in humans. It has a role as an EC 1.1.1.170 [3beta-hydroxysteroid-4alpha-carboxylate 3-dehydrogenase (decarboxylating)] inhibitor, a fungal metabolite, an antifungal agent and an ergosterol biosynthesis inhibitor. It is a 3beta-hydroxy steroid, a 6-oxo steroid, an 11alpha-hydroxy steroid, a member of cyclopropanes, a steroid acid and an 8-hydroxy steroid." +44237572,"7-demethoxylegonol acetate is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is an acetate ester, a member of benzodioxoles and a member of 1-benzofurans. It derives from an egonol acetate. It derives from a hydride of a 1-benzofuran." +19235,"UDP-alpha-D-xylose is a UDP-sugar having alpha-xylose as the sugar component. It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-xylose(2-)." +21867154,"Anisotropine methylbromide is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic bromide salt and a quaternary ammonium salt." +122368873,"(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-)." +30971,Spectinomycin hydrochloride hydrate is a hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea. It has a role as an antimicrobial agent and an antibacterial drug. It is a hydrate and a hydrochloride. It contains a spectinomycin(2+). +11250034,"Chamaejasmenin D is a biflavonoid that consists of 5-hydroxy-7,4'-dimethoxyflavanone attached to 5,7,4'-trihydroxyflavanone at position C-3. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones." +91860212,"Beta-D-Glcp-(1->2)-alpha-D-Glcp-(1->2)-D-Glcp is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp." +46173791,"DTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose is a dTDP-sugar having 2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-)." +31265,Ethyl hexanoate is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester. +71581133,"(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-)." +91847170,Alpha-D-Galp-(1->6)-beta-D-Manp is a glycosylmannose consisting of alpha-D-galactopyranose and beta-D-mannopyranose joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-mannose. +124202375,15-oxo-EDE(1-) is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is an organic molecular entity and an oxo fatty acid anion. It is a conjugate base of a 15-oxoEDE. +54486861,Beta-D-Galp-(1->3)-beta-D-Xylp is a glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and a beta-D-xylose. +24477,"Sodium thiosulfate is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-)." +92953,Gly-Phe is a dipeptide formed from glycine and L-phenylalanine residues. It has a role as a metabolite. It is an enantiomer of a Gly-Phe zwitterion. +91752,"Cadusafos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nematicide and an agrochemical." +1797,"5-nonyloxytryptamine is a tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It is a member of tryptamines, a primary amino compound and an aromatic ether. It derives from a serotonin. It is a conjugate base of a 5-nonyloxytryptaminium(1+)." +56927768,"N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-cysteine derivative." +5459783,Gibberellin A12 aldehyde is a C20-gibberellin that is gibberellin A12 in which the carboxy group at position 10 has been reduced to the corresponding aldehyde. It is a C20-gibberellin and an aldehyde. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A12 aldehyde(1-). +135527502,"2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-)." +71717590,"Viscumneoside III is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a beta-D-apiose and a homoeriodictyol." +49867930,"RO4929097 is a member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a lactam, an organofluorine compound and a dicarboxylic acid diamide." +71434364,17beta-estradiol 3-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is a conjugate base of a 17beta-estradiol 3-sulfate. +80817,Leu-Pro is a dipeptide formed from L-leucine and L-proline residues. It has a role as a metabolite. It derives from a L-leucine and a L-proline. It is a tautomer of a Leu-Pro zwitterion. +23420274,1-deoxy-D-xylulose 5-phosphate(2-) is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1-deoxy-D-xylulose 5-phosphate. +11521082,3-amino-4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3. It has a role as a bacterial metabolite. It is a hydroxybenzaldehyde and a substituted aniline. +467785,"12-demethylmultiorthoquinone is a diterpenoid that is multiorthoquinone in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and a member of orthoquinones." +135449322,2'-deoxyguanosine 3'-monophosphate is a deoxyguanosine phosphate having a monophosphate group located at the 3'-position. It is a purine 2'-deoxyribonucleoside 3'-monophosphate and a deoxyguanosine phosphate. +132472320,"(8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid, a glutathione conjugate, an organic sulfide, a tricarboxylic acid and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-)." +92136167,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide." +25113235,Water blue is an organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue. It has a role as a histological dye. It contains a NSC 56820(2-). +91972186,Glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A. It is a conjugate base of a glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A. +57401582,"(8R)-3beta,8-dihydroxypolypoda-13E,17E,21-triene is a triterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, hydroxy groups at positions 2 and 6 and a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl group at position 5. Isolated from resinous exudate of Pistacia lentiscus and Commiphora mukul, it exhibits cytotoxicity towards prostrate cancers. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound and a diol." +165390,Methacrylyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a methacrylic acid and a coenzyme A. It is a conjugate acid of a methacrylyl-CoA(4-). +25245609,N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-) is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-[(R)-4-phosphopantothenoyl]-L-cysteine. +129626758,"5-hydroxy-alpha-gurjunene is a tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol. It derives from a (-)-alpha-gurjunene." +24755585,"3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +21158511,"2-hydroxylinoleic acid is a 2-hydroxy fatty acid derived from linoleic acid. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, a PPARalpha agonist and a PPARgamma agonist. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a HODE. It derives from a linoleic acid." +50909876,"Alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol is a glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol." +91826584,"Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcppNAc-(1->3)}-beta-D-Gal-(1->4)-D-Glcp is a nine-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the galactose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide." +20849104,Protoporphyrinogen(2-) is dicarboxylate anion of protoporphyrinogen. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrinogen. +44335549,"7,8-dihydroxyflavanone is a dihydroxyflavanone with hydroxy substituents at positions 7 and 8. Isolated from the seeds of Alpinia katsumadai, it acts as a an inhibitor for Jun-Fos-DNA complex formation and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent." +4144150,Dimolybdate(2-) is a divalent inorganic anion obtained by removal of both protons from dimolybdic acid. It is a molybdenum oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dimolybdate. +11988264,17alpha-estradiol 3-glucosiduronic acid is a steroid glucosiduronic acid that is 17alpha-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 3-glucosiduronate. +8897,"Iminodiacetic acid is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an iminodiacetate." +90658514,(9Z)-17-hydroxyoctadec-9-enoate is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy-long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It derives from an oleate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid. +5460734,S-indacene is an indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement. It is an indacene and a member of s-indacenes. +300,Chloroacetic acid is a chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has a role as an alkylating agent and a herbicide. It is a chlorocarboxylic acid and a haloacetic acid. It derives from an acetic acid. It is a conjugate acid of a chloroacetate. +439184,D-ribulose 5-phosphate is the D-enantiomer of ribulose 5-phosphate that is one of the end-products of the pentose phosphate pathway. It has a role as a mouse metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 5-phosphate(2-). +9543142,3-oxopropanoate is a 3-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-oxopropanoic acid. +22956468,Diminazene(2+) is a carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has a role as an antiparasitic agent and a trypanocidal drug. It is a conjugate acid of a diminazene. +46878431,"Coenzyme gamma-F420-2(5-) is the penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2. It is a member of pyrimidoquinolines, a ribitol phosphate, a tricarboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a coenzyme gamma-F420-2." +5321779,"10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha hydrogen has been replaced by an acetoxy group and the 10beta and 14beta hydrogens by hydroxy groups." +129011082,1-[(9Z)-octadecenyl]-3-[(9Z)-octadecenoyl]-sn-glycerol is a 1-alkyl-3-acyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group and octadec-9-enoyl as the acyl group. It is a 1-alkyl-3-acyl-sn-glycerol and a 1-[(9Z)-octadecenyl]monooleoylglycerol. +14759579,"2-methyl-6-geranylgeranyl-1,4-benzoquinol is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones." +51042407,"Seco-plakortolide K is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol." +3295,"Ethoxzolamide is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide." +54751308,"(2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a mouse metabolite. It derives from an octa-2,4-dienoate." +5288664,"Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen." +4369573,1-O-(alpha-D-galactopyranosyl)-N-octanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an octanoic acid. +82398,4-nitrophenyl N-acetyl-alpha-D-glucosaminide is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 4-nitrophenol. +86289870,"(3R)-3,19-dihydroxynonadecanoic acid is a dihydroxy monocarboxylic acid that is 19-hydroxynonadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 19-hydroxynonadecanoic acid." +57398142,"Berkeleyone B is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, an epsilon-lactone, a beta-diketone and a tertiary alpha-hydroxy ketone." +25245257,All-trans-heptaprenyl diphosphate(3-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-heptaprenyl diphosphate. +9847290,"Sphingosine-1-phosphocholine is a phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a member of phosphocholines and an ammonium betaine. It derives from a sphingosine. It is a conjugate base of a sphingosylphosphocholine acid and a sphingosine-1-phosphocholine(1+)." +7009598,Ser-Phe is a dipeptide that is the N-(L-seryl) derivative of L-phenylalanine. It has a role as a metabolite. It derives from a L-serine and a L-phenylalanine. +133766,"Neotriptophenolide is a tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, a member of phenols, an organic heterotetracyclic compound and a tetracyclic triterpenoid." +5190808,"Platinum(II) 5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)porphyrin is a platinum(II) porphyrin compound having four pentafluorophenyl substituents in the 5-, 10-, 15-, and 20-positions. It has a role as a fluorochrome." +57339220,(3R)-3-methyl-D-ornithine(1+) is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of a (3R)-3-methyl-D-ornithine. +5361092,"Butorphanol is levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and an antitussive." +132282051,"Jacozine N-oxide is a pyrrolizine alkaloid that is jacozine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amine oxide. It derives from a jacozine." +70698310,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp is a linear mannotriose in which three alpha-D-mannose residues are linked in sequence (1->2) and (1->3). It has a role as an epitope. +10743861,"EI-1625-2 is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has a role as an anti-inflammatory agent, an antimicrobial agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is a cyclic ketone, an enol, an epoxide, a tertiary alcohol and a monocarboxylic acid amide." +71581116,"N-tetracosanoyl-C17-sphingosine is a ceramide that is the N-tetracosanoyl derivative of C17-sphingosine. It is a N-acylheptadecasphingosine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a C17 sphingosine(1+) and a tetracosanoic acid." +5287444,Allantoate is a monocarboxylic acid anion that is the conjugate base of allantoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a member of ureas and a monocarboxylic acid anion. It is a conjugate base of an allantoic acid. +9543138,"4-formylbenzenesulfonate is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-formylbenzenesulfonic acid." +4157220,N-octanoylanthranilic acid is an amidobenzoic acid resulting from the formal condensation of the carboxy group of octanoic acid with the amino group of anthranilic acid. It derives from an anthranilic acid and an octanoic acid. It is a conjugate acid of a N-octanoylanthranilate. +11966311,"Agarose is a linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages. It has a role as a marine metabolite. It derives from a galactan." +3339522,Nonadecanoate is a nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a nonadecanoic acid. +4220380,Acetylenedicarboxylate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of acetylenedicarboxylic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It is a conjugate base of an acetylenedicarboxylate(1-). +5355863,"Mevinphos is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an avicide. It derives from a methyl 3-hydroxybut-2-enoate." +11718531,"Pizotifen maleate is a maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+)." +86289799,"(2E)-13-hydroxytridec-2-enoic acid is an omega-hydroxy fatty acid that is tridecanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position and in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid." +71,2-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a human metabolite and a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-). +50906293,"Dichotomide V is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a member of phenols, an enoate ester, a methyl ester and a secondary carboxamide." +9870843,"Cefditoren is a broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid." +44144429,Gadoteridol is a non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent. +71728438,"Sinapoyl-isovitexin 2''-O-arabinoside is a disaccharide derivative that is isovitexin attached to a 4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a disaccharide derivative. It derives from an isovitexin and a trans-sinapic acid." +96117,Dotriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane. +86289994,"(10Z,13Z,16Z)-docosatrienoate is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoic acid." +71768163,1-O-palmitoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine. +6603703,"(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as an antiparkinson drug and a dopamine agonist. It is a member of adamantanes, a member of isochromenes, a member of catechols and a primary amino compound. It is a conjugate base of a (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+)." +5460881,L-asparaginate is an optically active form of asparaginate having L-configuration. It is an asparaginate and a L-alpha-amino acid anion. It is a conjugate base of a L-asparagine. It is an enantiomer of a D-asparaginate. +14038398,"Igalan is a sesquiterpene lactone that is hexahydro-1-benzofuran-2(3H)-one substituted by a methyl group at position 6, methylene group at position 3, isopropenyl group at position 5 and a vinyl group at position 6. Isolated from Inula helenium and Rudbeckia laciniata, it exhibits antiproliferative activity. It has a role as a metabolite and an antineoplastic agent." +131983349,"(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid is a hydroperoxy fatty acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14S. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a lipid hydroperoxide. It is a conjugate acid of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate." +92299,"Tebutam is a monocarboxylic acid amide that is propanamide substituted by a benzyl and an isopropyl group at the nitrogen atom and two methyl groups at position 2. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical." +128919,"Xaliproden is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has a role as a serotonergic agonist. It is a tertiary amino compound, a tetrahydropyridine, a member of naphthalenes and a member of (trifluoromethyl)benzenes." +145944417,"Desertorin A(1-) is a phenolate anion that is the conjugate base of desertorin A, obtained by deprotonation of 7-hydroxy group of desertorin A. It is the major microspecies at pH 7.3. It is a conjugate base of a desertorin A." +91856335,Alpha-D-GlcpN-(1->1)-alpha-D-Galp is a glycosyl glycoside consisting of alpha-D-glucosamine and alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside derivative and a primary amino compound. It derives from an alpha-D-glucosamine and an alpha-D-galactose. +135926624,L-lactyl-2-diphospho-5'-guanosine is the product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate. It is a carboxyalkyl phosphate and a member of guanosines. It is a conjugate acid of a L-lactyl-2-diphospho-5'-guanosine(3-). +5379265,"3',4',5'-O-trimethyltricetin is a trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. It is a trimethoxyflavone, a dihydroxyflavone and a 3',5'-dimethoxyflavone. It derives from a tricetin. It is a conjugate acid of a 3',4',5'-O-trimethyltricetin(1-)." +543820,5-methyldec-1-ene is an alkene that is dec-1-ene substituted by a methyl group at position 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +23557187,"1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively; major species at pH 7.3. It has a role as an apoptosis inducer. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It is a conjugate base of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+)." +15842092,"[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2. It is an aromatic amide, an ether and a monocarboxylic acid." +77553,3-acetylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group. +76963225,(S)-imazamox-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazamox with 1 mol eq. of ammonia. It contains a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox-ammonium. +567743,"N-methylleucine is a leucine derivative obtained by replacement of one of the amino hydrogens of leucine by a methyl group. It is a leucine derivative, a secondary amino compound and an amino acid." +91820292,"Hexadecanoyl phosphate(2-) is an acyl monophosphate(2-) in which the acyl group is specified as hexadecanoyl (palmitoyl), major species at pH 7.3. It is a conjugate base of a hexadecanoyl phosphate." +5093039,Sulfonatoacetaldehyde is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is a conjugate base of a sulfoacetaldehyde. +1548943,"Capsaicin is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist." +70679097,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->6), (1->4) and (1->6). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +56834386,"Klymollin B is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A. It has a role as a coral metabolite. It is an acetate ester, a cyclic ketone, a eunicellin diterpenoid, a macrocycle, an organochlorine compound and an oxacycle." +443652,"Malvidin 3-O-beta-D-glucoside is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine." +25201266,"N(2),N(5)-dibenzoyl-L-ornithinate is the conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3. It derives from a L-ornithinate. It is a conjugate base of a N(2),N(5)-diacyl-L-ornithine." +6128,"Androst-4-ene-3,17-dione is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid." +9967418,"7alpha-hydroxypregnenolone is a 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as a rat metabolite, a marine metabolite, a nootropic agent and a dopaminergic agent. It is a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and a 7alpha-hydroxy steroid. It derives from a pregnenolone." +135444498,2-isopropyl-6-methyl-4-pyrimidinone is a pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a tautomer of a 2-isopropyl-6-methylpyrimidin-4-ol. +71296172,"Papulacandin C is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose." +5280536,"Coniferyl aldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamaldehyde." +70788962,Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc is a branched amino heptasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide. +4911,Probenecid is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of benzoic acids. +74663,"2,5-furandimethanol is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol." +54682461,Tipranavir is a pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has a role as a HIV protease inhibitor and an antiviral drug. +52921641,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-docosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid. +56927722,Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is an amino pentasaccharide and a glucosamine oligosaccharide. +44520707,Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a lactose. +71296187,(-)-threo-isodihomocitrate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (-)-threo-isodihomocitric acid; major species at pH 7.3. It is a conjugate base of a (-)-threo-isodihomocitric acid. +146026557,Ferriheme a3 is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-). +66259,"Oxymetazoline hydrochloride is a hydrochloride salt resulting from the reaction of equimolar quantities of oxymetazoline and hydrogen chloride. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent and a vasoconstrictor agent. It contains an oxymetazoline(1+)." +444019,N(2)-acetyl-D-glutamine is an N(2)-acetylglutamine that has D-configuration. It is a N-acetyl-D-amino acid and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-D-glutaminate. It is an enantiomer of a N-acetyl-L-glutamine. +86290022,"(2S)-2,6-dimethylheptyl sulfate is the (S)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2S)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl sulfate." +636989,Obyanamide is a cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. +25154,"Cadmium nitrate is an inorganic nitrate salt having Cd(2+) as the counterion. It has a role as a carcinogenic agent, a hepatotoxic agent and a genotoxin. It is a cadmium salt and an inorganic nitrate salt. It contains a cadmium(2+)." +6857513,3H-pyrrole is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4. It is a tautomer of a 2H-pyrrole and a 1H-pyrrole. +15942892,Thiamine(1+) monophosphate(2-) is a thiamine phosphate. It has a role as a human metabolite. It is a conjugate base of a thiamine(1+) monophosphate(1-). +7058164,"Alpha-mannofuranuronic acid gamma-lactone is a carbohydrate lactone obtained by intramolecular condensation of the 6-carboxy group with the 3-hydroxy group of alpha-mannofuranuronic acid. It has a role as a metabolite. It is a furofuran, a gamma-lactone and a carbohydrate lactone." +91819755,(14E)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14E)-hexadecenoic acid. It is a conjugate acid of a (14E)-hexadecenoyl-CoA(4-). +44176421,"Lucifer yellow anion is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has a role as a fluorochrome. It derives from a 4-amino-1,8-naphthalimide." +86290109,(S)-eberconazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-eberconazole. It is a conjugate acid of a (S)-eberconazole. It is an enantiomer of a (R)-eberconazole(1+). +71296221,1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol). +52952641,"Lehualide K is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-dimethoxy-5-methyl-2H-pyran-2-ones groups respectively. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic disulfide." +145944449,"(1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione is an organic heterotetracyclic compound that is (1R,1'R)-[1,1'-bi(cyclohex-2-en-1-yl)]-6,6'-dione in which position 3 of each ring is joined to a methyl substituent of (2S,5S)-dimethylpiperazine. It is an organic heterotetracyclic compound, a bridged compound, a cyclic ketone, a member of piperazines and an azamacrocycle. It is a conjugate base of a (1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-dien-15-ium." +104955,"SKF-96365 hydrochloride is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+)." +5281650,"Alpha-mangostin is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether." +68108,Isocoumarin is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene. +253935,"2,2-dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, a propyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester." +5283076,Prostaglandin F2alpha 1-ethanolamide is an N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine. It is a N-acylethanolamine and a prostaglandins Falpha. It derives from a prostaglandin F2alpha. +86851,3-methylbutyl 2-hydroxypropanoate is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid with the hydroxy group of isoamylol. It has a role as a metabolite. It derives from an isoamylol and a 2-hydroxypropanoic acid. +774,"Histamine is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is an aralkylamino compound and a member of imidazoles. It is a conjugate base of a histaminium." +28805446,(S)-piperazin-4-ium-2-carboxamide(1+) is conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (S)-piperazine-2-carboxamide. +3084216,"Aurasperone A is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol, an organooxygen heterocyclic antibiotic and a naphtho-gamma-pyrone. It is a conjugate acid of an aurasperone A(2-)." +49864613,Leu-Leu-Asp is a tripeptide composed of two L-leucine units joined to L-aspartic acid by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-aspartic acid. +72193729,"(8Z,11Z,14Z)-heptadecatrienoate is an unsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z)-heptadecatrienoic acid, arising from deprotonation of the carboxy group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z)-heptadecatrienoic acid." +44558886,"1-oleyl-2-linoleyl-PAP is a carboxylic ester that is a modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from a PAP, an oleic acid and a linoleic acid." +1967,"Docebenone is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones." +6626,"4,4'-sulfonyldiphenol is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone." +8103,Hexan-1-ol is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol. +132282131,Oscr#14-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#14-CoA; major species at pH 7.3. It is a conjugate base of an oscr#14-CoA. +107722,"7alpha-hydroxycholesterol is the 7alpha-hydroxy derivative of cholesterol. It has a role as a mouse metabolite. It is a 7alpha-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +5281945,"6-(3,3-dimethylallyl)galangin is a trihydroxyflavone that is galangin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin." +19973,Mitomycin B is a member of the family of mitomycins that exhibits antibiotic and antitumour properties. It has a role as an antimicrobial agent and an antineoplastic agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin B(1-). +71581094,"(S)-3-hydroxy-2-oxo-3-phenylpropanoic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxy groups (the S-enantiomer). It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a (S)-3-hydroxy-2-oxo-3-phenylpropanoate." +45266654,5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) is dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. +90657269,Octulose 8-phosphate is a ketooctose derivative that is D-glycero-D-altro-octulose carrying a single phosphate substituent at position 8. It has a role as a mouse metabolite. It is a ketooctose derivative and a ketose phosphate. +110394,Monoisononyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has a role as a human xenobiotic metabolite. +24796644,7-methyloctyl sulfate is an organosulfate oxoanion that is the conjugate base of 7-methyloctyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a 7-methyloctyl hydrogen sulfate. +129626639,4'-adenylkanamycin A is a aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. It derives from a kanamycin A and an adenosine 5'-monophosphate. +72193777,"Trans-2-triacontenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-triacontenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-triacontenoyl-CoA." +53997509,"Methyl 2-methyl-3-oxoserinate is a dicarboxylic acid monoester that is alanine in which the hydrogen at position 2 is substituted by a methoxycarbonyl group. It is a methyl ester, a dicarboxylic acid monoester, an alpha-amino acid ester and an alanine derivative." +802,"Indole-3-acetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite, a mouse metabolite and an auxin. It is a monocarboxylic acid and a member of indole-3-acetic acids. It is a conjugate acid of an indole-3-acetate." +5282034,"Methymycin is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It is a conjugate base of a methymycin(1+)." +54690915,"5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate is an oxo carboxylic acid anion that is the conjugate base of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid." +5460624,Hydrogenborate is a borate ion. It is a conjugate base of a dihydrogenborate. It is a conjugate acid of a borate. +25202330,N-methyltyraminium is the conjugate acid of N-methyltyramine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methyltyramine. +25203530,"1D-myo-inositol 1,4-bisphosphate(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,4-bisphosphate." +124202349,"11,12-dihydro-(12R)-hydroxyleukotriene C4 is a leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a glutathione derivative, a leukotriene, an organic sulfide, a tricarboxylic acid and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-)." +25243968,"5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) is an organophosphate oxoanion that is a trianion resulting from the removal of all three protons from the diphosphate group of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. The major species at pH 7.3. It is a conjugate base of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate." +91972190,Galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A It is a conjugate base of a galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A. +11953806,Vomilenine is an indole alkaloid that is vinorine bearing a hydroxy substituent at position 21. It is an indole alkaloid and a hemiaminal. It derives from a vinorine. +74546980,Flecainide(1+) is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide. +86290105,"Dimethachlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid, an aromatic amide and an ether." +91857449,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp is a alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp. +58473850,"(+)-cis-isohumulone is a cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction. It has a role as a plant metabolite. It is an enol, an enone, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone." +72476,"Polyoxorim is a member of the class of polyoxins that is isolated from the soil organism Streptomyces cacaoi var. asoensis. Polyoxorim exhibits fungicidal properties and may be used on rice, industrial grounds, golf courses and parks. It has a role as an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agrochemical. It is a polyoxin and an antibiotic fungicide." +136351787,"3,3'-biflaviolin(3-) is a flavonoid oxoanion that is a trianionic form of 3,3'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,3'-biflaviolin 2,2'-diolate." +91855496,"Beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp is a tetrasaccharide that is beta-D-glucopyranuroic acid, attached in sequence to beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-xylopyranose by (1->3), (1->3), and (1->4) glycosidic linkages, respectively. It is a member of glucuronic acids and a tetrasaccharide." +11388871,"Tritrans,heptacis-undecaprenyl phosphate is an undecaprenyl phosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tritrans,heptacis-undecaprenyl phosphate(2-)." +52945746,"(2S)-6-formyl-8-methyl-7-O-methylpinocembrin is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 8 and a formyl group at position 6. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde. It derives from a (2S)-flavanone." +440574,"16alpha-hydroxyandrost-4-ene-3,17-dione is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite." +21999424,2-(pentylsulfanyl)acetic acid is a C7 sulfur-containing carboxylic acid. It is a sulfur-containing carboxylic acid and a carboxylic acid. It derives from an octanoic acid. +8461,"2,4-dinitrotoluene is a dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene." +45266693,4-acetamidobutanoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-acetamidobutanoyl-CoA. +72551528,"(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA." +56927763,"3,8-dioxooct-5-enoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid. It is an acyl-CoA and an aldehyde. It is a conjugate acid of a 3,8-dioxooct-5-enoyl-CoA(4-)." +92436416,(S)-all-trans-4-hydroxyretinoic acid is an all-trans-4-hydroxyretinoic acid in which the 4-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (S)-all-trans-4-hydroxyretinoate. +161828,Maltohexaose is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an Escherichia coli metabolite. +57339215,C20 sphinganine(1+) is a cationic sphingoid obtained by protonation of the amino group of C20 sphinganine; major species at pH 7.3. It is a conjugate acid of a C20 sphinganine. +57412268,"5-oxobrucine is a monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. It is a delta-lactam, a gamma-lactam, an aromatic ether, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It derives from a brucine." +118221163,"Pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat." +4881,"5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid is an arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. It has a role as a purinergic receptor P2X antagonist. It is an arenesulfonic acid, a member of azobenzenes, a member of methylpyridines, a monohydroxypyridine, a pyridinecarbaldehyde and an organic phosphate. It derives from a pyridoxal 5'-phosphate. It is a conjugate acid of a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate." +10998630,"(2E,6E)-hedycaryol is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has a role as a plant metabolite and a volatile oil component. It is a germacrane sesquiterpenoid and a tertiary alcohol." +135783053,"8,5'-cyclo-2'-deoxyguanosine is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyguanosine. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, a diol and an organic heterotetracyclic compound. It derives from a 2'-deoxyguanosine." +56927787,"Coenzyme F420-6 is a coenzyme variant specific to Mycobacterium tuberculosis. It has a role as a coenzyme. It is an oligopeptide, a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin." +613500,"4,5-diphenyl-1,2,3-triazole is a member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. It is a triazole and a ring assembly. It derives from a 2H-1,2,3-triazole." +54687,"Pravastatin is a carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as a metabolite, an anticholesteremic drug, a xenobiotic and an environmental contaminant. It is a 3-hydroxy carboxylic acid, a hydroxy monocarboxylic acid, a carboxylic ester, a secondary alcohol, a carbobicyclic compound and a statin (semi-synthetic). It derives from a (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid and a (S)-2-methylbutyric acid. It is a conjugate acid of a pravastatin(1-)." +70698374,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +86289134,"DTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose; major species at pH 7.3. It is a conjugate base of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose." +11092841,"Bistratamide I is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-thiazoles, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary carboxamide." +92730,"11alpha-hydroxyprogesterone is a 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is an 11alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone." +6971018,L-valine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is a tautomer of a L-valine. +5255805,Methionine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is a tautomer of a methionine. +11048,"Eosin YS dye is an organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as a fluorochrome and a histological dye. It is an organobromine compound and an organic sodium salt. It contains a 2',4',5',7'-tetrabromofluorescein(2-)." +6450798,"Ethyl stearidonate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of stearidonic acid with the hydroxy group of ethanol. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid." +21774994,"51-hydroxy ciguatoxin CTX3C is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring. It has a role as a metabolite." +10922465,"(+)-artemisinic acid is a monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It has a role as a metabolite. It is a monocarboxylic acid, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes. It derives from a (+)-artemisinic alcohol. It is a conjugate acid of a (+)-artemisinate." +48132,"Tralomethrin is a carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide. It is an organobromine compound, a nitrile, a member of cyclopropanes, a carboxylic ester and an aromatic ether. It derives from a (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid." +122198235,(S)-PGA2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGA2-S-glutathione conjugate. +122384364,"Botryosphaerin H is a tetracyclic diterpenoid that is decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dionewhich is substituted by methyl groups at the 3a and 10b positions and by hydroxy groups at the 6 and 6a positions. A tetranorlabdane diterpenoid isolated from isolated from the solid fermentation products of Botryosphaeria sp. P483 that exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an organic heterotetracyclic compound, a tetracyclic diterpenoid and a delta-lactone." +441096,DTDP-3-dehydro-6-deoxy-alpha-D-glucose is a dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-). +192722,"17alpha-hydroxypregn-5-ene-3,20-dione is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17. It is a 20-oxo steroid, a 3-oxo-Delta(5)-steroid, a C21-steroid, a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +152416,Pyroglutamylvaline is a dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. It derives from a 5-oxo-L-proline and a L-valine. It is a conjugate base of a pyroglutamylvalinate. +135497143,"Beta-hydroxyorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol and a member of resorcinols." +5318393,(Z)-hexadec-7-enoic acid is a C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of a (7Z)-hexadecenoate. +177368,"2,4-dibromophenyl 2,3,4-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines." +123622,Imiprothrin is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has a role as a pyrethroid ester insecticide. It is a member of cyclopropanes and an imidazolidinone. It contains a (1R)-cis-imiprothrin and a (1R)-trans-imiprothrin. It derives from a chrysanthemic acid. +90489020,"4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile is a secondary amino compound that is 4-(2-aminoethyl)-2,5-dimethoxybenzonitrile in which one of the hydrogens of the amino group has been replaced by a 2-hydroxybenzyl group. A 5-hydroxytryptamine 2A receptor agonist. It has a role as a hallucinogen and a 5-hydroxytryptamine 2A receptor agonist. It is a nitrile, a member of phenols, a secondary amino compound and an aromatic ether. It is a conjugate base of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+)." +9161,"Acenaphthylene is a ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar. It is an ortho- and peri-fused polycyclic arene, a member of acenaphthylenes and an ortho- and peri-fused tricyclic hydrocarbon." +15595751,"3-O-methylquercetin-7-O-beta-D-glucopyranoside is a quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside and a monosaccharide derivative." +44583936,"Sinularolide B is a cembrane diterpenoid isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle, a secondary alcohol and a primary alcohol." +5460078,4-hydroxy-L-glutamate(2-) is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 4-hydroxy-L-glutamate(1-). +8381,"Pyridaphenthion is an organic thiophosphate, an organothiophosphate insecticide and a pyridazinone. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 6-hydroxy-2-phenylpyridazin-3-one." +192839,"N-ethyl-L-asparagine is an optically active form of N-ethylasparagine having L-configuration. It is a N-ethylasparagine, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid." +71728387,"1-butyryl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where butyryl and oleoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a butyrate ester. It derives from an oleic acid and a butyric acid." +10836,"Methamphetamine is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It derives from a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+)." +92136183,Glycerol monomycolate (C85) is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a glycerol and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid. +24778871,"1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3- phosphocholine is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It derives from an octadecanoic acid and a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid." +45266564,Trans-dodec-2-enoyl-CoA(4-) is tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a trans-dodec-2-enoyl-CoA. +443747,"Methyl {2-[(1R)-1-(3,4-dimethoxyphenyl)-4-oxocyclohex-2-en-1-yl]ethyl}methylcarbamate is a member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at position 4 have been replaced by a 3,4-dimethoxyphenyl and a 2-[(methoxycarbonyl)(methyl)amino]ethyl group. The compound has been used in enantioselective syntheses of Scleretium alkaloids. It is a carbamate ester, an enone, an aromatic ether and a member of cyclohexenones." +46878468,1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside is conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside. +441090,"(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol is a cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively. It is a cyclohexadienediol and an organochlorine compound. It derives from a (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol and a 4'-chlorobiphenyl-2,3-diol." +134160255,"(13R)-13-dihydrocarminomycin is a anthracycline antibiotic that is a cardiotoxic metabolite of carminomycin obtained by formal reduction of the carbonyl group. It has a role as a cardiotoxic agent, an antineoplastic agent and a drug metabolite. It is a member of p-quinones, an aminoglycoside antibiotic, an anthracycline antibiotic and a member of tetracenequinones. It derives from a carminomycin. It is a conjugate base of a (13R)-13-dihydrocarminomycin(1+). It derives from a hydride of a tetracene." +25202391,(S)-2-amino-6-oxopimelate is conjugate base of (S)-2-amino-6-oxopimelic acid. It is an amino acid zwitterion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-amino-6-oxopimelic acid. +9890474,"Protopanaxadiol is a tetracyclic triterpenoid sapogenin (isolated from ginseng) that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 positions and in which a double bond has been introduced at the 24-25 position. It has a role as an antineoplastic agent and a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +10078587,"Cumingianoside E is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, an epoxide and a secondary alcohol." +25050,Ancitabine hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of ancitabine and hydrogen chloride. It has a role as an antimetabolite and an antineoplastic agent. It contains an ancitabine(1+). +5486971,Pregabalin is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid. +1549016,Sebacate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a sebacate. It is a conjugate base of a sebacic acid. +16744126,4-hydroxy-D-valine is a D-valine derivative that is D-valine which carries a hydroxy group at position 4. It is a non-proteinogenic amino acid and a D-valine derivative. +53493849,"Nigerapyrone G is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3Z,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite." +145712507,"CID 91859537 is a polysaccharide consisting of alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the beta-D-Manp- residue attached to the beta-D-Glcp residue is glycosylated at position 6 by an alpha-D-mannopyranosyl group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups." +129626760,1-hexanoyl-2-heptanoyl-sn-glycero-3-phosphocholine is a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. It is a phosphatidylcholine 13:0 and a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine. It derives from a heptanoic acid and a hexanoic acid. +638278,"Isoliquiritigenin is a member of the class of chalcones that is trans-chalcone hydroxylated at C-2', -4 and -4'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, a biological pigment, a NMDA receptor antagonist, a GABA modulator and a metabolite. It derives from a trans-chalcone. It is a conjugate acid of an isoliquiritigenin(1-)." +44140628,"6-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester is a fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein." +644345,"Ac-Asp-Glu-Val-Asp-H is a tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7. It has a role as a protease inhibitor." +444809,"1-thio-beta-D-glucopyranose is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It derives from a beta-D-glucose." +9844182,"Escitalopram hydrobromide is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of escitalopram and hydrogen bromide. It has a role as a serotonin uptake inhibitor and an antidepressant. It is an enantiomer of a (R)-citalopram hydrobromide." +138453914,"Nepetaside is a terpene glycoside that is beta-D-glucopyranose in which the hydrogen of the hydroxy group at position 1R is replaced by a (4R,4aR,6R,7R,7aS)-4,7-dimethyl-1-oxooctahydrocyclopenta[c]pyran-6-yl group. It is a plant metabolite isolated from Nepeta cataria. It has a role as a plant metabolite. It is a terpene glycoside, an iridoid monoterpenoid, a beta-D-glucoside and an organic heterobicyclic compound." +52952437,"Beta-nimolactone is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound." +135926578,"GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose." +134160295,"Alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a hexasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, a mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence." +1285941,"C646 is a pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer and a radiosensitizing agent. It is a member of furans, a biaryl, a pyrazolone, a member of benzoic acids and a C-nitro compound." +443173,(3S)-3-isopropenyl-6-oxoheptanoic acid is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. It derives from a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3S)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoic acid. +91849671,"Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc4S is an oligosaccharide sulfate that is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc in which the hydroxy group at position 4 of the 2-acetamido-beta-D-galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide, an enol, a monocarboxylic acid and an oligosaccharide sulfate. It derives from a Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S." +24796785,(9-methyldecyl)sulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (9-methyldecyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (9-methyldecyl)sulfamate. +70698385,N-[2-(2-aminoethoxy)ethyl]-4-(2-hydroxy-4-phenylcyclohexyl)benzamide is a member of the class of benzamides in which benzamide is substituted on nitrogen by a 2-(2-aminoethoxy)ethyl group and at the para-position by a 2-hydroxy-4-phenylcyclohexyl group. It is an ether and a member of benzamides. It derives from a benzamide. +53262313,"(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." +102571804,"19-hydroxyprostaglandin H2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a 19-hydroxyprostaglandin H2." +70678580,Cobalt-precorrin-4(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-4. +10985438,"Monoanhydrobacterioruberin is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a triol." +38356049,"1-deoxy-11-oxopentalenic acid is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11-oxopentalenate." +5281903,"8-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin." +118796867,Beta-D-glucosyl-(1<->1')-N-[(15Z)-tetracosenoyl]sphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid. +45266854,(2xi)-D-gluco-heptonate is the monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (2xi)-D-gluco-heptonic acid. +91861396,Beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. It derives from a sophorose and a gentiobiose. +13751481,"(5Z,9Z,12Z,15Z)-octadecatetraenoic acid is an octadecatetraenoic acid having four double bonds located at positions 5, 9, 12 and 15 (the all-cis-isomer). It has a role as an algal metabolite and a plant metabolite." +25202542,Cyanidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+). It is a conjugate base of a cyanidin cation. +5283568,N-(15Z)-tetracosenoylsphingosine is an N-tetracosenoylsphingosine in which the double bond in the ceramide acyl group is located at position 15 (the Z-geoisomer. It has a role as a mouse metabolite. It is a N-tetracosenoylsphingosine and a Cer(d42:2). It derives from a (15Z)-tetracosenoic acid. +441289,"Pancuronium is a steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It is a steroid ester and an acetate ester." +132472306,1-alpha-linolenoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol is a phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol 18:3/16:1 and a L-alpha-phosphatidylglycerol. +87880,"Optochin is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan." +65083,3-amino-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-4-hydroxybenzoate. +53355009,"Chermesinone A is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an enone, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +62275,"MeIQx is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by an amino group. A mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent, a genotoxin and a Maillard reaction product. It is an imidazoquinoxaline and an aromatic amine." +131708365,"HP_dp05_0001 is a heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is a heparin pentasaccharide, an amino pentasaccharide and an oligosaccharide sulfate." +86290053,Desferrialbomycin epsilon(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin epsilon. It is a conjugate base of a desferrialbomycin epsilon. +1150567,"(R)-donepezil is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is a conjugate base of a (R)-donepezil(1+). It is an enantiomer of a (S)-donepezil." +16211025,Esculin hydrate is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin. +71384,"(+)-dexrazoxane is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent." +118987329,"S-(1,4-dihydroxynonan-3-yl)-L-cysteine is an L-cysteine derivative in which the sulfur atom carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with L-cysteine, the sulfur atom of cysteine reacting with the double bond function of HNE via formation of a Michael adduct." +32743,But-3-enoic acid is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of a but-3-enoate. +5280651,Octaprenyl diphosphate is a polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +7288,Pentan-3-one is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite. +25244228,Cis-trihomoaconitate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-trihomoaconitic acid. +45105199,"(7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid is a docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying an oxo substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate." +1880,"7,8-dihydroxyflavone is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent." +6256,"Trifluridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has a role as an antiviral drug, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an antineoplastic agent. It is a nucleoside analogue, an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside." +121225547,UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-) is a UDP-N-acetyl-D-galactosamine 4-sulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate. +70697839,"Juglanin A is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone." +185914,"Dihydroresveratrol is a stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has a role as a xenobiotic metabolite and a plant metabolite." +53465565,"Ajugaciliatin C is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, an organochlorine compound, a tertiary alcohol and a carbobicyclic compound. It derives from a tiglic acid." +11628491,"Abamine is an amino acid ester that is methyl glycine in which one of hydrogens attached to the nitrogen is remplaced by a 4-fluorobenzyl group while the other is replaced by a 3,4-dimethoxycinnamyl group. It is a tertiary amino compound, an alpha-amino acid ester, a glycine derivative, a member of monofluorobenzenes and a methyl ester." +3289,"Ethoprophos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an antinematodal drug." +86290106,"6:2 fluorotelomer unsaturated carboxylic acid is a fluorotelomer that is oct-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5,6, 6, 7, 7, 8, 8 and 8 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is a fluorotelomer and an alpha,beta-unsaturated monocarboxylic acid." +51389804,"Ala-Gly-Pro is a tripeptide composed of L-alanine, glycine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-proline." +135926583,7-methylinosine is a positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has a role as a metabolite. It is a member of inosines and an organic cation. It derives from an inosine. +71581155,"(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA." +70680306,"Alpha-KDN-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +21580417,"Berkeleydione is a meroterpenoid found in Penicillium rubrum. It has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor, an antineoplastic agent and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone." +2745721,"4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine is a member of the class of isoxazoles carrying phenyl, 2-aminopyrimidin-4-yl and methyl substituents at positions 3, 4 and 5 respectively. It is a member of isoxazoles and an aminopyrimidine." +16755630,Tetratriacontaethylene glycol monomethyl ether is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol. +72193811,"(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA." +7874,Tetradecamethylcycloheptasiloxane is a macrocyclic organosiloxane composed from seven units of dimethylsiloxane. It has a role as a marine xenobiotic metabolite. It is an organosiloxane and a macrocycle. +50986126,3-demethylubiquinol-7 is a 3-demethylubiquinol in which the polyprenyl chain contains 7 prenyl units. It is a member of hydroquinones and a 3-demethylubiquinol. +91855166,"Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S6S is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetaido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose joined in sequence by a (1->3) glycosidic bond. It is an alpha,beta-unsaturated monocarboxylic acid, an oligosaccharide sulfate, an enol, a member of acetamides and an amino disaccharide." +21145105,"3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid." +10917,"(R)-carnitine is the (R)-enantiomer of carnitine. It has a role as an antilipemic drug, a water-soluble vitamin, a vitamin, a nutraceutical, a nootropic agent and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-carnitinium. It is an enantiomer of a (S)-carnitine." +45479474,(S)-3-sulfonatolactate(2-) is an optically active form of (S)-3-sulfonatolactate having (S)-configuration. It has a role as a human metabolite. It is a conjugate base of a (S)-3-sulfolactic acid. +13817985,"8-epiinuviscolide is a sesquiterpene lactone that is the C-8 epimer of inuviscolide. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol." +86290027,"(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate is a sulfuric ester of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate." +25053151,"Cladoniamide B is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by chlorines at positions 2 and 10, hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7 (the 5aR,8aS diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol." +11962616,"Abediterol is a quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has a role as a beta-adrenergic agonist. It is a quinolone, a secondary alcohol, a monohydroxyquinoline, a secondary amino compound, an ether and an organofluorine compound." +637220,Bistratamide E is a homodetic cyclic peptide that consists of L-threonine and L-valine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. +5459894,Dimethylmaleate(2-) is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid. +5464386,"Swertifrancheside is a ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has a role as a metabolite, a HIV-1 reverse transcriptase inhibitor and an EC 6.5.1.1 [DNA ligase (ATP)] inhibitor. It is a member of xanthones, a tetrahydroxyflavone, a C-glycosyl compound and a biaryl." +216249,"Dabuzalgron is a sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has a role as an alpha-adrenergic agonist. It is a member of monochlorobenzenes, an aromatic ether, a sulfonamide and a member of imidazoles." +71581244,"(9Z)-heptadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-heptadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-heptadecenoyl-CoA(4-)." +49791998,3-hydroxy-L-kynurenine zwitterion is zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is an enantiomer of a 3-hydroxy-D-kynurenine zwitterion. It is a tautomer of a 3-hydroxy-L-kynurenine. +932,"Naringenin is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones." +65182,"Nile red is an organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. It has a role as a fluorochrome and a histological dye. It is an organic heterotetracyclic compound, a cyclic ketone, an aromatic amine and a tertiary amino compound." +70697929,"3-epi-14,15-dihydrocaryoptin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +2733484,"Capsazepine is a benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has a role as a capsaicin receptor antagonist. It is a member of catechols, a member of thioureas, a benzazepine and a member of monochlorobenzenes." +71581101,"(15Z)-3-oxotetracosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-3-oxotetracosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (15Z)-3-oxotetracosenoyl-CoA." +18408222,"3,12-dihydroxylauric acid is a dihydroxy monocarboxylic acid that consists of lauric (dodecanoic) acid bearing two hydroxy substituents at positions 3 and 12. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3,12-dihydroxylaurate." +2735208,Potassium citrate monohydrate is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous). +26879,"Levamisole is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole." +198107,"Ent-diltiazem is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of an ent-diltiazem(1+). It is an enantiomer of a diltiazem." +23666333,Sodium 3-(trimethylsilyl)propionate is an organic sodium salt composed of sodium and 3-(trimethylsilyl)propionate ions in a 1:1 ratio. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It contains a 3-(trimethylsilyl)propionate. +23644246,"1,2-distearoylphosphatidylethanolaminium is an ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a 1,2-distearoylphosphatidylethanolamine." +7010568,Ile-Ile is a dipeptide formed from two L-isoleucine residues. It has a role as a Mycoplasma genitalium metabolite and a human metabolite. It derives from a L-isoleucine. +3042,"Dicyclomine is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It derives from a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid." +24848181,Hycanthone(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of a hycanthone. +70679007,Dabigatran etexilate(1+) is an organic cation that is the conjugate acid of dabigatran etexilate. It is a conjugate acid of a dabigatran etexilate. +440186,4-(beta-D-glucosyloxy)benzoic acid is a beta-D-glucoside of 4-hydroxybenzoic acid. It is a member of benzoic acids and a beta-D-glucoside. It derives from a benzoic acid. It is a conjugate acid of a 4-(beta-D-glucosyloxy)benzoate. +440194,1D-myo-inositol 3-phosphate is a myo-inositol monophosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3-phosphate(2-). +131801261,N(5)-phospho-L-glutamine(1-) is an organic phosphoramidate anion obtained by deprotonation of the phosphoramidate and carboxy groups as well as protonation of the amino group of N(5)-phospho-L-glutamine; major species at pH 7.3. It is an organic phosphoramidate anion and an alpha-amino-acid anion. +70678529,Aquacob(III)alamin is an alkylcob(III)alamin and a member of cob(III)alamins. It has a role as a human metabolite. It is a conjugate acid of a hydroxocobalamin. +11039,Methyl isobutyrate is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It derives from an isobutyric acid. +441406,Cortisol sodium phosphate is an organic sodium salt that is the disodium salt of cortisol phosphate. It contains a cortisol phosphate(2-). +46906046,Benzylpenicilloyl-cysteine is a compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. It is a thiazolidinedicarboxylic acid and a dicarboxylic acid. It derives from a benzylpenicillin and a L-cysteine. +46187193,"Sodorifen is a carbobicyclic compound that is bicyclo[3.2.1]oct-6-ene which is substituted by a methylene group at position 3 and by methyl groups at the 1,2,4,5,6,7, and 8-anti positions. It is the major volatile component released by the rhizobacterium Serratia odorifera. It has a role as a bacterial metabolite. It is a sesquiterpene, a carbobicyclic compound, an olefinic compound and a volatile organic compound." +46906067,Ac-Asp-N(6)-(6-bromohexanoyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 6-bromohexanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +114920,"11beta-hydroxytestosterone is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 11beta-position. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a marine metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid, a C19-steroid and an 11beta-hydroxy steroid. It derives from a testosterone." +5461066,"Aldosterone hemiacetal is a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone." +68178,Tetraphenylarsonium is an arsonium ion consisting of four phenyl groups attached to a central arsonium. It derives from a hydride of an arsonium. +18506589,"2-hydroxy-3-methylpentanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain fatty acid anion, a 2-hydroxy fatty acid anion and a short-chain fatty acid. It is a conjugate base of a 2-hydroxy-3-methylpentanoic acid." +65040,"5-methylcytosine is a pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has a role as a human metabolite. It is a member of pyrimidines and a methylcytosine. It derives from a cytosine." +126456495,Testosterone 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of testosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a testosterone 17-glucosiduronic acid. +16042541,"Protectin D1 is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17S-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1 It has a role as an anti-inflammatory agent, a neuroprotective agent, a PPARgamma agonist, an apoptosis inhibitor, a hepatoprotective agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol." +162117,"Thiosultap disodium is an organic sodium salt that is the disodium salt of thiosultap. An insecticide used to control various pests on rice, vegetable, and fruit trees. It has a role as an insecticide. It contains a thiosultap(2-)." +91853665,"Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide." +53433084,"17-methyloctadecanoate is a branched-chain saturated fatty acid anion that is the conjugate base of 17-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a 17-methyloctadecanoic acid." +70678830,"N-(tetracosanoyl)eicosasphinganine is a ceramide that is the N-tetracosanoyl derivative of eicosasphinganine. It is a C20 dihydroceramide, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base." +33032,"L-glutamic acid is an optically active form of glutamic acid having L-configuration. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamic acid and a L-alpha-amino acid. It is a conjugate acid of a L-glutamate(1-). It is an enantiomer of a D-glutamic acid." +56844239,"(R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine is an imidazochromene that is 1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine bearing additional 3-(dimethylamino)propyl and (dimethylamino)methyl substituents at positions 1 and 8 respectively (the R-enantiomer). It is a tertiary amino compound and an imidazochromene." +25271613,3-oxohexacosanoic acid is a very long-chain fatty acid that is hexacosanoic acid carrying a beta-oxo substituent. It is a very long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexacosanoic acid. +123627,"Clofencet is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a member of monochlorobenzenes, a monocarboxylic acid, a pyridazinone and a biaryl. It is a conjugate acid of a clofencet(1-)." +91854016,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpN is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a primary amino compound. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpN and an alpha-L-Fucp-(1->2)-beta-D-Galp." +70678873,"UDP-N,N'-diacetylbacillosamine(2-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is a conjugate base of an UDP-N,N'-diacetylbacillosamine." +439948,"3,5-dinitro-L-tyrosine is a non-proteinogenic L-alpha-amino acid that is L-tyrosine substituted by nitro groups at positions 3 and 5. It is a non-proteinogenic L-alpha-amino acid, a C-nitro compound and a L-tyrosine derivative." +118797936,"3'-L-tyrosyl-AMP is an L-tyrosyl ester obtained by formal condensation of the carboxy group of L-tyrosine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tyrosyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +44583773,"Hyponine F is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a 2-furoate ester." +86289959,"Agrocin 84 is a nucleotide conjugate that is produced by Agrobacterium radiobacter strain K-84. A 'Trojan horse' antibiotic used to control crown gall. It has a role as a bacterial metabolite, an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor and an antimicrobial agent. It is a monosaccharide derivative, a phosphoramidate ester and a nucleotide conjugate. It derives from a D-galactose and an adenosine 5'-monophosphate." +25200900,(E)-2-(indol-3-yl)-1-thioacetohydroximate is an organic sulfur anion obtained by deprotonation of the sulfanyl group of (E)-2-(indol-3-yl)-1-thioacetohydroximic acid; major species at pH 7.3. It is a conjugate base of an (E)-2-(indol-3-yl)-1-thioacetohydroximic acid. +86289264,Undecanoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of undecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate acid of an undecanoyl-CoA. +129626785,Oxidized Renilla luciferin(1-) is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an oxidized Renilla luciferin. +44224054,Se-methyl-D-selenocysteinium is a D-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinium. +15431613,"Lys-Tyr-Glu is a tripeptide composed of L-lysine, L-tyrosine and L-glutamic acid joined in sequence by peptide linkages. It derives from a L-lysine, a L-tyrosine and a L-glutamic acid." +86289262,Trans-2-pentadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-pentadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-pentadecenoyl-CoA. +111299,Gamma-Glu-Phe is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has a role as a human urinary metabolite. It is a conjugate acid of a gamma-Glu-Phe(1-). +188984,Phosphoguanidinoacetic acid is a guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a phosphoramide and a member of guanidinoacetic acids. It is a conjugate acid of a phosphonatoguanidiniumylacetate(2-). +72551445,"Kaempferol 3-O-beta-D-glucofuranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone." +102571786,"8,20-DiHETE(1-) is an icosanoid anion that is the conjugate base of 8,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from an 8-HETE(1-). It is a conjugate base of an 8,20-DiHETE." +56655567,"Klymollin C is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide." +13257,1-methylphenanthrene is a member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has a role as a mutagen. +136877,9-aminononanoic acid is a omega-amino fatty acid that is nonanoic acid substituted by an amino group at position 9. It has a role as a metabolite. It derives from a nonanoic acid. +6992341,Lys-Val is a dipeptide formed from L-lysine and L-valine residues. It has a role as a metabolite. It derives from a L-lysine and a L-valine. +9576037,"Pymetrozine is a member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines and a member of pyridines." +159931,"Zeorin is a hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid." +6971064,(R)-3-aminoisobutyric acid zwitterion is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and a 3-aminoisobutanoic acid zwitterion. It is a tautomer of a (R)-3-aminoisobutyric acid. +44140586,2-chloroimidazolium ion is an imidazolium ion having a chloro substituent at the 2-position. It is a conjugate acid of a 2-chloroimidazole. +131708306,"HP_dp04_0002 is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate." +71464620,"Leu-Asp-Gly is a tripeptide composed of L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a glycine." +70788994,"1-(3,6-di-O-sulfo-beta-D-galactosyl)-N-lauroylsphingosine is a D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate." +42626441,"Niobium-93 atom is the stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2." +20056717,UDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP. +14703253,"(-)-5'-desmethylyatein is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a member of phenols. It derives from a (-)-bursehernin." +87151576,"4-chloro-L-lysine is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion." +56927704,Quinine sulfate is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 2:1 ratio. It has a role as an antimalarial. It contains a quinine and a quinine(1+). +11553430,"HU-308 is a carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1S,4S,5S stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433. It has a role as a CB2 receptor agonist, an anti-inflammatory agent, a bone density conservation agent, an apoptosis inhibitor and an antihypertensive agent. It is a bridged compound, a carbobicyclic compound, an aromatic ether, a synthetic cannabinoid and a primary allylic alcohol." +3386,"N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is an aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. It is a member of (trifluoromethyl)benzenes, an aromatic ether and a secondary amino compound." +126456513,13-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-octadecenoyloxy]octadecanoate. +16401574,"Floridanine is a pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, an acetate ester and a diol. It derives from a onetine." +46887680,"(20R)-ginsenoside Rg3 is a ginsenoside found in Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-R positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an antioxidant and a plant metabolite. It is a ginsenoside, a glycoside and a tetracyclic triterpenoid." +66577129,"Cyclic N(6)-threonylcarbamoyladenosine is an oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine. It is a member of adenosines, an oxazolidinone, a gamma-lactone and a L-threonine derivative." +93228,"Fluoroimide is a maleimide that is substituted at positions 3 and 4 by chlorines and on the nitrogen by a p-fluorophenyl group. Previously used as a fungicide (now obsolete). It has a role as an antifungal agrochemical. It is an organofluorine pesticide, a member of maleimides, an organochlorine pesticide, a dicarboximide fungicide and a member of monofluorobenzenes." +6000,"Tubocurarine is a benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare. It has a role as a nicotinic antagonist, a muscle relaxant and a drug allergen. It derives from a hydride of a tubocuraran." +122391305,"(8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate is a hydroperoxyicosatrienoate that is the conjugate base of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid." +44448222,"Amomol A is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as an antineoplastic agent and a plant metabolite. It is an oxaspiro compound, a cyclic ketal, an enone and a secondary alcohol." +122164850,"20,20-dihydroxyleukotriene B4 is a leukotriene that is leukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is an aldehyde hydrate, a leukotriene, a long-chain fatty acid, a secondary alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20-dihydroxyleukotriene B4(1-)." +91849365,"Alpha-D-Galp-(1->6)-[alpha-D-Glcp-(1->4)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-D-galactopyransoyl derivatives, respectively." +126961201,"8-carboxy-8-demethylriboflavin 5'-phosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphate oxoanion and an aromatic carboxylate. It is a conjugate base of an 8-carboxy-8-demethylriboflavin 5'-phosphate." +56927819,"2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+) is an organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol." +40473162,"Prostaglandin E3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin E3." +139600848,6-deoxy-alpha-L-Talp2Ac3Me-(1->3)-beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a glycoside and a tetrasaccharide derivative. +129626803,"2-[(15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite." +443293,"5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-)." +9543135,"4-(hydroxymethyl)benzenesulfonate is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-(hydroxymethyl)benzenesulfonic acid." +46224572,Clorazepic acid anion is the anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid. It is a conjugate base of a clorazepic acid. +6950577,L-m-tyrosine zwitterion is an L-alpha-amino acid zwitterion that is L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is a tautomer of a L-m-tyrosine. +132282058,"Desacetyldoronine is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a diol, an enone, an organic heterobicyclic compound, a tertiary amino compound, an organochlorine compound, a pyrrolizine alkaloid and a macrocyclic lactone." +25202714,Oxaloacetate 4-methyl ester is conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3. It is a conjugate base of an oxaloacetic acid 4-methyl ester. +91828294,"(3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA; major species at pH 7.3. It is a (S)-3-hydroxyacyl-CoA(4-), a long-chain fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA." +440732,"4-hydroxyphenylacetylglycine is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has a role as a mouse metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It derives from a phenylacetylglycine." +440851,"L-4-hydroxyglutamic semialdehyde is a glutamic semialdehyde that is L-glutamic 5-semialdehyde substituted by a hydroxy group at position 4. It has a role as a Saccharomyces cerevisiae metabolite, a mouse metabolite and a human metabolite. It derives from a L-glutamic 5-semialdehyde. It is a tautomer of a L-4-hydroxyglutamate semialdehyde zwitterion." +10385446,"(+)-DCA-CC is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a dicarboxylic acid, a lignan, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CC(2-). It is an enantiomer of a (-)-DCA-CC." +53239740,"Gly-Cpa-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +123173,Cyclopropene is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes. +65097,3-hydroxynorvaline is a non-proteinogenic amino-acid derivative that is norvaline (2-aminopentanoic acid) in which a hydrogen at position 3 is replaced by a hydroxy group. It is a non-proteinogenic amino acid derivative and a non-proteinogenic alpha-amino acid. It derives from a 2-aminopentanoic acid. +31374,"N,N-dimethylacetamide is a member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide." +5281620,"Gossypetin 8-rhamnoside is a monosaccharide derivative that consists of gossypetin substituted by a 6-deoxy-alpha-L-mannopyranosyl moiety at position 8 via a glycosidic linkage. It is a monosaccharide derivative, a 7-hydroxyflavonol, a pentahydroxyflavone, an alpha-L-rhamnoside and a glycosyloxyflavone. It derives from a gossypetin." +138756153,"Alpha-C(F)-GalCer is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It derives from an alpha-C-GalCer." +71306340,"1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid. It is a tautomer of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion." +193411,Beta-leucine is a beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has a role as a human metabolite. +2099,"Alosetron is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles." +118797933,"3'-L-phenylalanyl-AMP is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-phenylalanine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +16129675,"Ceruletide is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug." +17756751,(R)-dihydrocamalexic acid is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (R)-dihydrocamalexate. It is an enantiomer of a (S)-dihydrocamalexic acid. +45480638,"Coenzyme F420-1 is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid. It has a role as a coenzyme. It is a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme F420-1(3-)." +45266901,"5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide is a sulfonamide formed by dansylation of 4-hydroxyaminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide, a member of hydroxylamines and a tertiary amino compound." +5280793,"Vitamin D2 is a vitamin D supplement and has been isolated from alfalfa. It has a role as a nutraceutical, a bone density conservation agent, a rodenticide and a plant metabolite. It is a seco-ergostane, a hydroxy seco-steroid and a vitamin D." +443765,"3,5-dihydroxyphenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of resorcinols. It derives from a glyoxylic acid." +135398597,"2'-deoxyguanosine 5'-monophosphate is a purine 2'-deoxyribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a 2'-deoxyguanosine 5'-monophosphate(2-). It is an enantiomer of a 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine. It is a tautomer of a 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol." +5282743,"(E)-hexadec-2-enoic acid is a hexadecenoic acid having a trans-double bond at the 2-position. It has a role as a metabolite. It is a hexadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of an (E)-hexadec-2-enoate." +91886017,Beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It derives from a beta-D-GlcpA-(1->3)-beta-D-Galp. It is a conjugate acid of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-). +56671987,"Ajugacumbin A chlorohydrin is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an acetate ester, an enoate ester, an organochlorine compound and a tertiary alcohol." +52931133,N-(hexadecanoyl)hexadecasphingosine-1-phosphocholine is an N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It is a N-acylhexadecasphingosine-1-phosphocholine and a sphingomyelin 32:1. It derives from a hexadecanoic acid. +10618,"4-(methylamino)antipyrine is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-narcotic analgesic, an opioid analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a peripheral nervous system drug, an antipyretic and a drug metabolite. It is a member of pyrazoles and a secondary amino compound. It derives from an antipyrine." +70678677,Neomycin C(6+) is an organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomycin C. +444212,Trans-aconitic acid is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-). +90658959,L-dihomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3. It is a dihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-dihomomethionine. +15541,"Spectinomycin is a pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic hemiketal, a cyclic acetal, a cyclic ketone, a secondary amino compound, a pyranobenzodioxin and a secondary alcohol. It is a conjugate base of a spectinomycin(2+) and a spectinomycin(1+)." +4552,"NS 1619 is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluoromethyl)phenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has a role as a potassium channel opener. It is a member of benzimidazoles, a member of phenols and a member of (trifluoromethyl)benzenes." +440593,Phaseollidin hydrate is a member of the class of pterocarpans that is phaseollidin in which the prenyl group is replaced by a 3-hydroxy-3-methylbutyl group. It has a role as a phytoalexin. It derives from a phaseollidin. +70698090,"Lanosta-9(11),24-dien-3-one is a tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane." +15938972,"NADP(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NADP(+)." +11958248,"(E)-endo-beta-bergamoten-12-oic acid is a sesquiterpenoid that is (+)-endo-beta-bergamotene in which one of the methyl groups attached to the C=C double bond in the side-chain has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a bridged compound and a sesquiterpenoid. It derives from a hydride of a (+)-endo-beta-bergamotene." +3082134,Cyclanoline is a charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a quaternary ammonium ion and a berberine alkaloid. It derives from a (S)-scoulerine. +86289769,"Oscr#3 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid. It is a conjugate acid of an oscr#3(1-)." +6950159,"2,4-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 4. It derives from a benzoate. It is a conjugate base of a 2,4-dimethylbenzoic acid." +20849244,9-cis-4-hydroxyretinoic acid is a retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It is a retinoid and a secondary allylic alcohol. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-hydroxyretinoate. +91848311,Alpha-D-Galp-(1->3)-alpha-D-Manp is a glycosylmannose consisting of alpha-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-mannose. +22873457,Ethyl-ATP is an organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. It derives from an ethanol and an ATP. +83525,Ala-Pro is a dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro zwitterion. +24916929,Adenosine 5'-tetraphosphate(5-) is an organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate. It is a conjugate base of an adenosine 5'-(pentahydrogen tetraphosphate). +161220,Quinol sulfate is an aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is an aryl sulfate and a member of phenols. It derives from a hydroquinone. It is a conjugate acid of a quinol sulfate(1-). +86289871,"(3R)-3,20-dihydroxyicosanoic acid is a dihydroxy monocarboxylic acid that is 20-hydroxyicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 20-hydroxyicosanoic acid." +6331411,"L-cystine di-2-naphthylamide is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, an organic disulfide and a dicarboxylic acid diamide. It derives from a L-cystine." +91820593,6-hydroxy-N-methylmyosmine(1+) is an organic cation obtained by protonation of the tertiary amino function of 6-hydroxy-N-methylmyosmine; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-hydroxy-N-methylmyosmine. +439238,"L-erythro-isocitric acid is the (1R,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-erythro-isocitrate(3-). It is an enantiomer of a D-erythro-isocitric acid." +91848707,"Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S is a Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S in which the the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-beta-D-galactosamine 6-sulfate." +86289665,"Ascr#13 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,7R)-7-hydroxyoct-2-enoic acid. It is a conjugate acid of an ascr#13(1-)." +16061089,"17(18)-EpETE is an EpETE obtained by formal epoxidation of the 17,18-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It has a role as a metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 17,18-EETeTr(1-)." +439493,"Fustin is a dihydroflavonol that is the 2,3-dihydro derivative of fisetin. It has a role as an antiviral agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a fisetin." +91636,"8-(4-chlorophenylthio)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, an organochlorine compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP." +52952426,"Pescaprein XXV is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a dodecanoate ester. It derives from an isobutyric acid, a dodecanoic acid, a trans-cinnamic acid and a jalapinolic acid." +3152,"Donepezil is a racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nootropic agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It contains a (R)-donepezil and a (S)-donepezil. It is a conjugate base of a donepezil (1+)." +441080,Ajmaline is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan. +45266516,Cefuzonam(1-) is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is a conjugate base of a cefuzonam. +124079387,"Beta-D-glucosyl-(1<->1')-N-docosanoyl-(4E,14Z)-sphingadienine is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine." +25015075,"Epsilon-momfluorothrin is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an ether, an organofluorine insecticide, a tetrafluorobenzene and a nitrile. It derives from a chrysanthemic acid." +91856850,Alpha-D-GalpNAc-(1->4)-beta-D-GalNAc is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranosyl residue and a 2-acetamido-2-deoxy-beta-D-galactopyranosyl residue joined by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. +94672,"Sesaminol is a furofuran that is cis-tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 6-hydroxy-1,3-benzodioxol-5-yl group at position 1S and a 1,3-benzodioxol-5-yl group at position 4S. It is metabolite found in sesame seeds. It has a role as a plant metabolite and an antioxidant. It is a member of benzodioxoles, a furofuran and an organic hydroxy compound." +50909795,Ferrichrome is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite. +19591814,"20-hydroxyhenicosanoic acid is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, a secondary alcohol and a straight-chain saturated fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 20-hydroxyhenicosanoate." +134692074,Ganglioside GM2 (2:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is acetyl. A synthetic modification of the natural ganglioside GM2. +71581106,2-hydroxytetracosanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetracosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a cerebronic acid. It is a conjugate acid of a 2-hydroxytetracosanoyl-CoA(4-). +11952901,"3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol is an organobromine compound that is 3,4,5-tribromophenol substituted at position 2 by a 2,4-dibromophenoxy group. Isolated from the marine sponge Dysidea, it exhibits calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a member of phenols, an organobromine compound and an aromatic ether." +4592697,"Keto-phenylpyruvate is a 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has a role as a human metabolite, a chromogenic compound and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a phenylpyruvate. It derives from a pyruvate. It is a conjugate base of a keto-phenylpyruvic acid." +52924051,1-(11Z)-icosenoyl-sn-glycero-3-phosphocholine is a 1-icosenoyl-sn-glycero-3-phosphocholine in which the the double bond of the icosenoyl group is at the 11-12 position and has Z configuration. +6537446,"Cefclidin is a fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles." +5312491,Lamenallenic acid is an allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position. It is an allenic fatty acid and an octadecatrienoic acid. +137333868,"Marinolic acid C is an enoate ester resulting from the formal condensation of the carboxy group of (2E)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It is a monocarboxylic acid, an enoate ester, an enol, a member of oxanes, a secondary allylic alcohol and a homoallylic alcohol. It is a conjugate acid of a marinolate C." +5280353,"Biliverdin is a linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a biliverdin(2-)." +141655,"Dodeca-2,10-diyne is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions." +11165955,"Caesalpinin C is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a tetracyclic diterpenoid." +14880747,"Isoretuline is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and an acetamide." +3288956,3-phosphoglycerate(2-) is a phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid. It is a phosphoglycerate and a 3-phosphoglycerate. It is a conjugate base of a 3-phosphoglyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-). +70679027,"Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide." +43226,"(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is a tertiary alcohol, a member of monochlorobenzenes and a member of pyrimidines." +135398605,"7,8-dihydromonapterin 3-triphosphate(4-) is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is a conjugate base of a 7,8-dihydromonapterin 3-triphosphate." +53355690,"Fruticoside C is a steroid saponin that is ergosta-7,24(28)-diene substituted by a hydroxy group at position 2, a methyl group at position 4, a carboxy group at position 21 and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a deoxyglucose derivative, a monosaccharide derivative and a monocarboxylic acid." +86289606,"3-methoxy-5-methyl-1-naphthoate is a naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methoxy-5-methyl-1-naphthoic acid." +53859791,N-acetyl-1-methyl-L-histidine is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has a role as a human blood serum metabolite. It is a L-histidine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-1-methyl-L-histidinate. +13609260,3-ethoxy-2-butanone is a methyl ketone that is butan-2-one substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a methyl ketone and an ether. +23650514,"Leu-Ala-Ser is a tripeptide composed of L-leucine, L-alanine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine." +9816788,"Curvularol is an organic heterotricyclic compound that is isolated from the fermentation broth of Curvularia sp. RK97-F166. It has a role as a fungal metabolite. It is a cyclic hemiketal, a bridged compound, an organic heterotricyclic compound and a spiro-epoxide." +16722150,"Linkable imatinib analogue is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib." +70678951,Rilpivirine(1+) is an organic cation resulting from the addition of a proton to rilpivirine. It is a conjugate acid of a rilpivirine. +136273287,"Brominated poly[d(GC)] is a single-stranded DNA polynucleotide consisting of a repeating unit of brominated deoxyguanosine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating." +91858169,Alpha-L-Fucp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at position 4 of the galactose ring has been converted into its alpha-L-fucopyranosyl derivative. It derives from a lactose. +72551448,"Kaempferol 5-O-beta-D-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose." +70678676,"3-oxoicosanoyl-CoA(4-) is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoicosanoyl-CoA." +99288,"L-alloisoleucine is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and an alloisoleucine. It is an enantiomer of a D-alloisoleucine. It is a tautomer of a L-alloisoleucine zwitterion." +46878372,"(S)-NADHX(1-) is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate base of a (S)-NADHX. It is a conjugate acid of a (S)-NADHX(2-)." +20848918,5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-) is pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-phosphono-alpha-D-ribofuranosyl diphosphate. +9986192,"Isoorientin 2''-O-glucoside is a tetrahydroxyflavone that consists of isoorientin having a beta-glucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a polyphenol. It derives from an isoorientin." +46224538,"3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite." +5460901,"L-leucinate is the L-enantiomer of leucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a leucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-leucine. It is an enantiomer of a D-leucinate." +161109,"20-hydroxypregn-4-en-3-one is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20. It is a C21-steroid, a 3-oxo-Delta(4) steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane." +13201,"2-isopropyl-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane." +16741,"Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor." +49852447,Alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal is a branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope. +5283201,"(14R,15S)-EET is a 14,15-EET in which the epoxy moiety has 14R,15S-configuration. It is a conjugate acid of a (14R,15S)-EET(1-). It is an enantiomer of a (14S,15R)-EET." +10405602,"Ehretianone is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has a role as a metabolite and an antidote. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols." +24771799,"Ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether, an aromatic ether and an ethyl ester. It contains a benzyloxy group." +71464503,"3-hydroxydecanoylcarnitine is an O-acylcarnitine having 3-hydroxydecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine." +45480606,"Alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is a branched tetrasaccharide consisting of an alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc trisaccharide chain, to the central rhamnose residue is also linked alpha(1->4) a D-glucose residue. Derived from the Shigella liposaccharide O-antigen, it has antigenic properties. It has a role as an antigen." +445806,Chloroeremomycin is a complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a glycopeptide and a disaccharide derivative. It derives from a vancomycin aglycone. It is a conjugate base of a chloroeremomycin(2+). +560189,3-methoxy-3-methylhexane is an ether consists of a hexane chain substituted by a methoxy and a methyl group at position 3. It has a role as a human metabolite. It derives from a hydride of a hexane. +5281953,"Syringetin is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3'-methoxyflavones and a 3',5'-dimethoxyflavone. It derives from a myricetin. It is a conjugate acid of a syringetin(1-)." +439443,CDP-4-dehydro-6-deoxy-alpha-D-glucose is a CDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a CDP-4-dehydro-6-deoxy-D-glucose and a secondary alpha-hydroxy ketone. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-). +114835,Se-methylselenocysteine is an alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent and a human metabolite. It is a member of selenocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate base of a Se-methylselenocysteinium. It is a conjugate acid of a Se-methylselenocysteinate. +164521,"Bepotastine besylate is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a bepotastine(1+)." +11123673,"Callysponginol sulfonic acid A is a carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of a callysponginol sulfate A(1-)." +90657214,S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine. +5280776,3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid is a methoxybenzoic acid and a monohydroxybenzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoate. +70678783,4-(3-methylbut-2-enyl)-L-abrine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-abrine. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine. +85,Carnitinium is a quaternary ammonium ion that is the the conjugate acid of carnitine. It has a role as a human metabolite and a mouse metabolite. It derives from a gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of a carnitine. +70680259,"3-O-trans-p-coumaroyl actinidic acid is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-4-coumaric acid with the hydroxy group at position 3 of actinidic acid (the 2alpha,3beta stereoisomer). It is isolated from the roots of Actinidia arguta and exhibits inhibitory activity towards pancreatic lipase. It has a role as a metabolite and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid, a secondary alcohol and a primary alcohol. It derives from a trans-4-coumaric acid and an actinidic acid." +439804,2-deoxy-D-galactopyranose is a deoxygalactose that is D-galactopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. +5460949,"Phenylalaninium is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of a phenylalanine." +99650674,"(S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (S)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is a diester, an ether lipid and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester." +1322,"1,2-dimethylhydrazine is a member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a methyl group. A powerful DNA alkylating agent and carcinogen, it is used to induce colon cancer in laboratory rats and mice. It has a role as a carcinogenic agent and an alkylating agent. It is a conjugate base of a 1,2-dimethylhydrazine(2+)." +54710054,"3-bromo-4-hydroxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-bromo-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 3-bromo-4-hydroxybenzoic acid." +44140612,Ethyl nile blue A is the sulfate salt of ethyl nile blue. It has a role as a fluorochrome. It contains an ethyl nile blue(1+). +3083938,Sodium succinate hexahydrate is a hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract. It has a role as a nutraceutical. It contains a sodium succinate (anhydrous). +1030,"Propane-1,2-diol is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59℃) and high-boiling (188℃) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has a role as a protic solvent, an allergen, a human xenobiotic metabolite and a mouse metabolite. It is a member of propane-1,2-diols and a glycol." +25245825,"Germacra-1(10),4,11(13)-trien-12-oic acid is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a monocarboxylic acid and a germacrane sesquiterpenoid. It is a conjugate acid of a germacra-1(10),4,11(13)-trien-12-oate." +70679071,N-heptadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +53356740,"Ins-1-P-Cer(d20:0/2-OH-24:0) is an inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." +11966243,2H-arsole is that one of the three tautomers of arsole that has the double bonds at positions 1 and 3. It is a tautomer of a 3H-arsole and a 1H-arsole. +136041710,"Desferrimycobactin T is a cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore. It has a role as a siderophore. It is a member of 1,3-oxazoles, a lactam, a carboxylic ester and a cyclic hydroxamic acid." +53630484,Ins-1-P-Cer(t18:0/2-OH-26:0) is a ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It is an inositol phosphoceramide and a phytosphingosine 1-phosphate. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-26:0)(1-). +6857453,L-2-aminohexanoate is an L-alpha-amino acid anion that is the conjugate base of L-norleucine. It derives from a hexanoate. It is a conjugate base of a L-norleucine. +441114,"1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene is a member of monochlorobenzenes, a member of catechols and a chlorophenylethylene. It has a role as a mouse metabolite." +440579,"2,5-diaminohexanoic acid is a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate base of a 2,5-diammoniohexanoate." +10062693,"6-chloro-L-tryptophan is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, a L-tryptophan derivative and an organochlorine compound. It is a tautomer of a 6-chloro-L-tryptophan zwitterion." +6857404,2-amino-2-deoxy-D-gluconate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 2-amino-2-deoxy-D-gluconic acid and a 2-amino-2-deoxy-D-gluconic acid zwitterion. +165067,"1-piperideine-6-carboxylic acid is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position. It has a role as a mammalian metabolite. It is a monocarboxylic acid and a tetrahydropyridine. It is a conjugate acid of a 1-piperideine-6-carboxylate. It derives from a hydride of a 1-piperideine." +46173135,(Z)-3-aminoacrylate is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is a conjugate base of a (Z)-3-aminoacrylic acid. +71464621,"Leu-Asp-Ser is a tripeptide composed of L-leucine, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-serine." +86289854,"Bhos#32 is an omega-hydroxy fatty acid ascaroside that is oscr#32 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#32 and a (3R)-3,18-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhos#32(1-)." +9416,Testosterone enanthate is an enanthate ester and a sterol ester. It has a role as an androgen. It derives from a testosterone. +44140626,"BODIPY TR-X phallacidin is a BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene and a phallacidin." +2366,"Betahistine is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound." +10226,"Flavianic acid is a naphthalenesulfonic acid that is naphthalene-2-sulfonic acid substituted by nitro groups at positions 5 and 7 as well as a hydroxy group at position 8. The disodium salt is the biological stain 'naphthol yellow S'. It has a role as a histological dye. It is a member of naphthols, a naphthalenesulfonic acid and a C-nitro compound. It is a conjugate acid of a flavianate." +72193788,"(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z,10Z,13Z,16Z)-docosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-)." +70679229,"N-(cyanomethyl)glycinate is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-(cyanomethyl)glycine." +9548783,Orthotellurate(4-) is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-). +56927937,"Erythromycin B(1+) is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3." +72205181,"(4Z,7Z,10Z,13Z,15E,17S)-17-hydroxydocosapentaenoic acid is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid in which the hydroxy group is located at the 17S-position. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol." +10467350,"N-demethylmirtazapine is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine." +10959555,"4'-O-methylxanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4, methoxy group at positions 4' and 6' and a prenyl group at position 3'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a 4'-O-methylxanthohumol(1-)." +4296,"1-(3-(trifluoromethyl)phenyl)piperazine is a N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist. It is a member of (trifluoromethyl)benzenes and a N-arylpiperazine." +122391353,"(4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid in which the hydroxy group is located at position 20. It has a role as a human xenobiotic metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate." +3468,Crystal violet cation is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has a role as an antibacterial agent and an antifungal agent. +6133,UTP is a pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-triphosphate and a uridine 5'-phosphate. It is a conjugate acid of an UTP(4-) and an UTP(3-). +19910,"Nitroxoline is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline." +15538076,"1,2-dehydrogeissoschizoline is an indole alkaloid that is the 1,2-dehydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an indole alkaloid, an organic heteropentacyclic compound and a primary alcohol." +138756166,(9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. +73568,"Corilagin is an ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a non-steroidal anti-inflammatory drug and an antioxidant. It is an ellagitannin and a gallate ester." +91826579,"Seldomycin 5 is an aminoglycoside antibiotic that is part of an antimicrobial complex consisting of factors 1,2,3,5 from a soil isolate named Streptomyces hofunensis. It has a role as an antimicrobial drug and a bacterial metabolite. It is an amino cyclitol glycoside and an aminoglycoside antibiotic." +10473454,"Phosphatoquinone A is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an epoxide, a cyclic ketone and an organic heterotricyclic compound." +135398111,"2-butyloctyl sulfate is an organosulfate oxoanion that is the conjugate base of 2-butyloctyl hydrogen sulfate, obtained by deprotonation of the sulfate group. Major microspecies at pH 7.3. It is a conjugate base of a 2-butyloctyl hydrogen sulfate." +122391238,"6-C-(alpha-L-arabinosyl)-8-C-(beta-L-arabinosyl)apigenin is a flavone C-glycoside that consists of apigenin carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from an apigenin." +72551483,"(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-)." +8333,Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It derives from an acetic acid. +25202556,"4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid." +71464590,Glu-Glu-Ile is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine. +9883304,"Laccaic acid D is a trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C. It has a role as a dye and an animal metabolite. It is a monocarboxylic acid, a polyphenol and a trihydroxyanthraquinone. It is a conjugate acid of a laccaic acid D(1-)." +5243930,Barbiturate(1-) is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a barbituric acid. +46906094,Ac-Asp-N(6)-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide. +644071,Choloyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid. It derives from a cholic acid. It is a conjugate acid of a choloyl-CoA(4-). +52922645,"1-octadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as octadecanoyl and penttadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an octadecanoic acid and a pentadecanoic acid." +86289304,Apiin(1-) is an organic anion that is the major structure of apiin at pH 7.3. It is a conjugate base of an apiin. +52925128,1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine is 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid. +4478250,"Mevalonate is a hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group. It derives from a valerate. It is a conjugate base of a mevalonic acid." +25201296,N-[(R)-pantothenoyl]-L-cysteinate is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine. +36688091,N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium(1+) is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of a N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine. +164838,"5beta-dihydrocortisol is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is a 21-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a triol, a secondary alcohol, a diketone, a 20-oxo steroid and a tertiary alpha-hydroxy ketone." +9576102,(methylsulfanyl)acetaldehyde oxime is an aliphatic aldoxime resulting from the formal condensation of 2-(methylsulfanyl)acetaldehyde with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. It derives from a (methylsulfanyl)acetaldehyde. +5280911,(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid is a pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate. +73427386,"Beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc is an amino octasaccharide comprising two units, linked (1->2), of an amino tetrasaccharide, each unit consisting of 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence." +91972217,3-(m-hydroxyphenyl)propanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(m-hydroxyphenyl)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(m-hydroxyphenyl)propanoyl-CoA. +10491490,"(1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate is an L-cysteine thioether in which the thiol hydrogen is replaced by a (1R,2S)-2-hydroxy-1-phosphonopropyl group It is a L-cysteine thioether, a member of phosphonic acids and a secondary alcohol. It is a conjugate acid of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-)." +54714350,"5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) is a tricarboxylic acid trianion that is the conjugate base of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate base of a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid." +145712512,Delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine is a conjugate base of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3. It is a conjugate base of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside. +31292,Octadecanamide is a fatty amide of stearic acid. It has a role as a metabolite. It derives from an octadecanoic acid. +17754076,"2-[(1S)-1-aminoethyl]-1-carboxymethyl-5-hydroxy-4-methylimidazole is a hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). It is a primary amino compound, a hydroxyimidazole, a member of imidazoles and a monocarboxylic acid." +25203050,N-amidino-L-aspartate(1-) is conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-amidino-L-aspartic acid. +136661908,"Prenyl-FMN is a flavin mononucleotide resulting from the formal dehydrogenation of prenyl-FMNH2. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It is an organic heterotetracyclic compound, a flavin mononucleotide and a zwitterion. It derives from a D-ribitol 5-phosphate and a FMN. It is a conjugate acid of a prenyl-FMN(2-)." +53356767,Heme d trans-diol(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d trans-diol. It is a conjugate base of a heme d trans-diol. +2178,"Amprolium(1+) is a pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat." +10869261,3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid is a deaminoneuraminic acid in which the anomeric centre has beta-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate. +3527278,4-methyl-2-oxopentanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a 4-methyl-2-oxopentanoic acid. +10903,Methoxyethane is an ether that is the methyl ether derivative of ethanol. It has a role as a Lewis base. It derives from an ethanol. +644110,L-lyxonic acid is a lyxonic acid that has L-configuration. It has a role as a human urinary metabolite and a rat metabolite. It is a conjugate acid of a L-lyxonate. It is an enantiomer of a D-lyxonic acid. +41867,"4'-epidoxorubicin is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and an antimicrobial agent. It is an anthracycline, a deoxy hexoside, an anthracycline antibiotic, an aminoglycoside, a monosaccharide derivative, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-epidoxorubicinium." +164735,"Sedoheptulose 1,7-bisphosphate is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-)." +91862688,Beta-L-Fucp-(1->3)-alpha-D-Glcp is a glucosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose. +5283316,"(E)-hept-2-enal is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde." +10089048,"N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide is a member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a member of 1,3,4-oxadiazoles, a monocarboxylic acid amide, a member of cyclopropanes and a ring assembly." +93483,"Imibenconazole is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide." +25058097,"Hyemaloside A is a beta-D-glucoside compound having galloyl groups at positions 2, 3 and 6 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a gallate ester and a beta-D-glucoside. It derives from a hydroquinone O-beta-D-glucopyranoside." +161937,Capsidiol is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It has a role as a metabolite. It derives from a (+)-5-epi-aristolochene. +45266778,N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-betaAlaGlyGly is a tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is a tripeptide and a member of 2-nitrophenols. +11332415,"Selenium-77 atom is the stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2." +638014,"Beta-ionone is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance." +71360,"Iloperidone is a member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a monoamine, an organofluorine compound, a tertiary amino compound, a methyl ketone, a member of 1,2-benzoxazoles, a member of piperidines, an aromatic ether and an aromatic ketone." +72193739,"Trans-2-nonenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-nonenoyl-CoA." +86289809,(3R)-3-ammonio-3-phenylpropanoyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (3R)-3-amino-3-phenylpropanoyl-CoA. +72551539,6-(hydroxymethyl)-8-(1-D-ribityl)lumazine is the pteridine that is lumazine substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine. +5460796,"4-chloro-L-threonine is a chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is a chloroamino acid, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid." +9964159,"(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid is the (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate. It is an enantiomer of a (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid." +12310623,Hop-21(22)-ene is a triterpene consisting of hopane having a C=C double bond at the 21-position. It has a role as a bacterial metabolite. It derives from a hydride of a hopane. +9543442,"Alpha-amanitin is a heterodetic cyclic peptide consisting of eight amino acid residues and containing a thioether bridge between a cysteine and a tryptophan residue. It is found in a number of poisonous mushrooms, including Amanita phalloides (the death cap), Galerina marginata, and and Conocybe filaris. It has a role as a mycotoxin and an EC 2.7.7.6 (RNA polymerase) inhibitor." +913,N-methylphenylethanolamine is an alkaloid that is ethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen. It has been isolated from Halostachys caspica. It has a role as a human metabolite and a plant metabolite. It is an alkaloid and a member of phenylethanolamines. It is a conjugate base of a N-methylphenylethanolaminium. +49852319,"UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine." +70788960,"Alpha-Tyvp-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp is a linear tetrasaccharide comprised of tyvelose, mannose, rhamnose and galactose residues linked alpha(1->3, alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue." +134505,L-homocysteine thiolactone is a thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has a role as a human metabolite. It is a thiolactone and a member of tetrahydrothiophenes. It derives from a L-homocysteine. +122198211,1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine. +52929747,1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-). +16131448,"Nociceptin is a seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. It has a role as a human metabolite and a rat metabolite. It is an organic molecular entity and a polypeptide." +23251192,"4-O-methylxanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 6' and a prenyl group at position 3'. It is a member of chalcones, an aromatic ether and a member of resorcinols. It derives from a trans-chalcone. It is a conjugate acid of a 4-O-methylxanthohumol(1-)." +71581027,"2-hydroxyhexadecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxypalmitic acid. It is a long-chain fatty acyl-CoA, a hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-hydroxyhexadecanoic acid. It is a conjugate acid of a 2-hydroxypalmitoyl-CoA(4-)." +15816,"Undecanedioic acid is an alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an undecanedioic acid anion." +6327897,Phenyl hydrogen phosphonate is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. of phenol It has a role as a chromogenic compound. It derives from a phenol. +72880,2-thienylacetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile. +8881,"1,3-dichloropropane is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon." +72551484,"(2S,3R)-trans-epsilon-viniferin is a stilbenoid that is the (2S,3R)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3S)-trans-epsilon-viniferin." +18541934,"(2E)-18-hydroxyoctadec-2-enoic acid is an omega-hydroxy fatty acid that is trans-octadec-2-enoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-octadec-2-enoic acid." +439925,N(5)-methyl-L-glutamine is an N(5)-alkylglutamine where the alkyl group is specified as methyl. It is a N(5)-alkyl-L-glutamine and a N-methyl-amino acid. It is a tautomer of a N(5)-methyl-L-glutamine zwitterion. +70698307,"Tyrocidine D is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic." +19867397,4-isopropyl-1-methylcyclohexane 1-hydroperoxide is a peroxol (hydroperoxide) that is the 1-hydroperoxy derivative of p-menthane. It has a role as a hapten and an allergen. It derives from a hydride of a p-menthane. +5283509,1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol is a phosphatidylglycerol in which the 1- and 2-acyl groups are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-). +50899948,"Hyperaspidinol A is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone." +150855,"DCDP is a 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It derives from a CDP. It is a conjugate acid of a dCDP(3-)." +44260136,N-hexacosanoylsphinganine-1-phosphocholine is a sphingomyelin 44:0 in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively. It has a role as a mouse metabolite. It is a sphingomyelin 44:0 and a N-acylsphinganine-1-phosphocholine. +11541511,"Oleandrin is a steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. It is a cardenolide glycoside, a 14beta-hydroxy steroid, a steroid ester and a steroid saponin. It derives from an oleandrigenin." +159051,"2-exo-hydroxy-1,4-cineole is a cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It has a role as a human xenobiotic metabolite and a rat metabolite." +441788,"Bruceine D is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a pentol, a quassinoid, an organic heteropentacyclic compound and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane." +20201,2-hydroxyethyl hexadecanoate is a hexadecanoate ester obtained by the formal condensation of carboxy group of hexadecaoic acid with one of the hydroxy groups of ethylene glycol It has a role as a Brassica napus metabolite. It is a hexadecanoate ester and a primary alcohol. It derives from an ethylene glycol. +3674425,Phosphonatoenolpyruvate is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phosphoenolpyruvic acid. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphoenolpyruvic acid. +16722154,Linkable PD173955 analogue is an analogue of PD173955 where the methylmercapto group is replaced by aminomethyl. It is a pyridopyrimidine and a dichlorobenzene. It derives from a PD173955. +441697,6-hydroxycyanidin is an anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6. It derives from a cyanidin cation. +34328,"Difenoxin is a piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group. It has a role as an antidiarrhoeal drug. It is a piperidinemonocarboxylic acid, a tertiary amine and a nitrile." +445937,6-(alpha-D-glucosaminyl)-1D-myo-inositol is a D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage. It has a role as a mouse metabolite. It is a D-glucosaminide and a monosaccharide derivative. It derives from a myo-inositol. It is a conjugate base of a 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol. +280,"Carbon dioxide is a one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food. It has a role as a solvent, a vasodilator agent, an anaesthetic, an antagonist, a member of greenhouse gas, a human metabolite, a member of food packaging gas, a food propellant, a refrigerant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound, a gas molecular entity and a carbon oxide." +43834422,"Fenfluramine hydrochloride is the hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a hydrochloride and an organoammonium salt. It contains a fenfluramine." +25180964,"Jaspamide M is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound." +86289811,"(2E)-21-hydroxyhenicos-2-enoic acid is an omega-hydroxy fatty acid that is 21-hydroxyhenicosanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid." +97370,N-benzoyl-L-phenylalanine is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-phenylalanine and a 2-(benzoylamino)-3-phenylpropanoic acid. It is a conjugate acid of a N-benzoyl-L-phenylalaninate. It is an enantiomer of a N-benzoyl-D-phenylalanine. +14820027,"1-NO-cAMP is a 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. It is a N-oxide, a 3',5'-cyclic purine nucleotide and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP." +5460018,5-hydroxyimidazole-4-acetate is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is a conjugate base of a 5-hydroxyimidazole-4-acetic acid. +6518,"Pentaerythritol tetranitrate is a pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex. It has a role as an explosive and a vasodilator agent." +51538465,Deoxyherqueinone(1-) is a phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has a role as an antibacterial agent and a fungal metabolite. It is a conjugate base of a deoxyherqueinone. +5312787,Omega-hydroxytriacontanoic acid is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. It is a straight-chain fatty acid and an omega-hydroxy-ultra-long-chain fatty acid. It derives from a triacontanoic acid. It is a conjugate acid of an omega-hydroxytriacontanoate. +91826580,Palmitoyllipid A(4-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups of palmitoyllipid A; major species at pH 7.3. It is a conjugate base of a palmitoyllipid A. +87314054,Biliverdin hydrochloride is a hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has a role as a human metabolite and a mouse metabolite. It contains a biliverdin. +135446206,7-cyano-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has a role as an Escherichia coli metabolite. It is a pyrrolopyrimidine and a nitrile. It derives from a 7-carboxy-7-deazaguanine. +72715773,Alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a pentasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear tetrasaccharide unit. It contains an alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group. +460605,1-lauroyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as lauroyl (dodecanoyl) It is a 1-O-acyl-sn-glycero-3-phosphocholine and a dodecanoate ester. +5312788,6-hydroxyheptanoic acid is an (omega-1)-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 6 is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a heptanoic acid. +114709,"Licarbazepine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a member of ureas. It derives from a carbamazepine." +129849887,4-(4-{[(4-aminophenyl)sulfonyl]amino}phenyl)butanoic acid is a sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid. +447276,"All-trans-3,4-didehydroretinoic acid is a retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid It has a role as a human xenobiotic metabolite. It is a vitamin A and a retinoid. It derives from an all-trans-retinoic acid." +16219440,"Alpha-D-galactosyl-(1->3)-D-galactose is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen." +47320,Atracurium besylate is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium. +44254338,"Mollicellin M is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a chloro group at position 9, a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, a member of phenols, an organic heterotetracyclic compound and an organochlorine compound." +54758558,4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-). +441207,"Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-)." +44608010,"Platencin A1 is a polycyclic cage that is the 9-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin." +9547087,1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). +41097979,Benazolin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is a conjugate base of a benazolin. +657047,"5-(2-amino-5,6-dimethyl-1H-benzimidazol-1-yl)pentanoic acid is a 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has a role as an epitope. It is a dimethylbenzimidazole and a monocarboxylic acid." +67506348,"Levobupivacaine hydrochloride hydrate is the monohydrate form of levobupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous). It is an enantiomer of a dextrobupivacaine hydrochloride hydrate." +5284462,"Tetrachlorvinphos is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and a trichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an acaricide. It derives from a 1-phenylethenol." +86289540,"Delta(4)-dafachronate is a steroid acid anion that is the conjugate base of Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronic acid." +15008962,Pantoprazole sodium is an organic sodium salt. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains a pantoprazole(1-). +3317081,"1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole is an epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is an epoxide, a member of monochlorobenzenes, a member of monofluorobenzenes and a member of triazoles." +13797563,Cyclotriphosphate(3-) is a trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is a triphosphate ion and a trivalent inorganic anion. It is a conjugate base of a cyclotriphosphoric acid. +44259636,7-O-methylmyricetin is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflavone. It derives from a myricetin. +71668325,"13-dihydrodaunorubicin(1+) is an organic cation that is the conjugate acid of 13-dihydrodaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 13-dihydrodaunorubicin." +5280930,"Precorrin-4 is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1. It is a conjugate acid of a precorrin-4(8-)." +3541,"N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, an olefinic compound and a secondary amino compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+)." +91972210,"(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA." +5280917,"Precorrin-6X is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-6X(8-) and a precorrin-6A(7-)." +65541,"7alpha -hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin It has a role as a Daphnia magna metabolite, a mouse metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid and an androstanoid. It derives from a testosterone." +46878438,Luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate is a tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3. It is a tricarboxylic acid trianion and a carbohydrate acid derivative anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-). +119058180,"19-HETrE(1-) is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 19-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 19-HETrE." +46173799,"Jadomycin B is a jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. It has a role as a bacterial metabolite, an apoptosis inducer, an Aurora kinase inhibitor, an antibacterial agent and an antineoplastic agent. It is a jadomycin, an organic heteropentacyclic compound and a glycoside. It derives from a jadomycin A." +179,Acetoin is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone. +45266719,"(3S)-citramalyl-CoA(5-) is pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (3S)-citramalyl-CoA." +5702220,Bromhexine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It contains a bromhexine(1+). +16655286,"Gypsosaponin B is a triterpenoid saponin with gypsogenin as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a triterpenoid saponin and a methyl ester. It derives from a gypsogenin. It derives from a hydride of an oleanane." +53468691,"Aspergillusene B is a sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of 1-benzofurans, a sesquiterpenoid and a monocarboxylic acid." +21597501,(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of a (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate. +71728425,Holothurin A3(1-) is an organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A3 acid. It is a conjugate base of a holothurin A3 acid. +18097107,"N-(4-{[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent." +11218768,Glu-Pro is a dipeptide composed of L-glutamic acid and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-proline. +10108584,"P-coutaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of a 4-coumaric acid with one of the hydroxy groups of tartaric acid. It is a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 4-coumaric acid." +90657899,"9-hydroxyoctadecanoate is a hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-hydroxyoctadecanoic acid." +441688,Cyanin is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a plant metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanin betaine. +145864751,"Dihydroouabagenin is a hexahydroxy steroidal lactone that is the 20,22-dihydro derivative of ouabagenin. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It derives from an ouabagenin." +443773,"Dioncophylline A is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 4,5-dimethoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antifungal, antimalarial, antineoplastic and molluscicidal activites. It has a role as an antimalarial, an antifungal agent, a molluscicide and a metabolite. It is an isoquinoline alkaloid, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl." +72551544,2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA. +121966,DTDP-beta-L-rhamnose is the beta-anomer of dTDP-L-rhamnose. It has a role as an Escherichia coli metabolite. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-6-deoxy-beta-L-mannose(2-). +13037,Vinyl benzoate is an enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +9898144,Echinocandin B is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has a role as an antiinfective agent. +122391352,"(4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid." +10860876,1-O-octadecyl-sn-glycerol is a 1-O-alkyl-sn-glycerol that has octadecyl as the alkyl group. The S enantiomer of batilol. It is a batilol and a 1-O-alkyl-sn-glycerol. +93001,"Digoxigenin monodigitoxoside is a steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has a role as a metabolite. It is a cardenolide glycoside, a digitoxoside, a monosaccharide derivative and a steroid saponin. It derives from a digoxigenin." +46878539,"Doxapram hydrochloride (anhydrous) is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram." +5281654,"Isorhamnetin is a monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, an anticoagulant and a metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of an isorhamnetin(1-)." +5312759,15-hydroxypalmitic acid is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 15. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 15-hydroxypalmitate. +44237379,"1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-) is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate. It is a conjugate base of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate." +24963,Calcium nitrate is inorganic nitrate salt of calcium. It has a role as a fertilizer. It is an inorganic nitrate salt and a calcium salt. It contains a calcium(2+). +46878404,"DTDP-4-amino-4,6-dideoxy-D-glucose(1-) is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-glucose." +42607484,1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). +13529,"1,1,1,3,3,3-hexafluoropropan-2-ol is an organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine. It is a metabolite of inhalation anesthetic sevoflurane. It has a role as a drug metabolite. It is an organofluorine compound and a secondary alcohol. It derives from a propan-2-ol." +49859612,(R)-4-phosphopantoic acid is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-). +71581192,"(R)-3-hydroxytetradecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytetradecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytetradecanoyl-CoA." +121596208,"Yanuthone K is a class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, acetoxy, and trans,trans-farnesyl groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.5 +-3.9 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester and a class I yanuthone. It derives from a (2-trans,6-trans)-farnesol and a 7-deacetoxyyanuthone A." +71581258,"(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA." +409,Nicotine N(1')-oxide is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of pyridines. It derives from a hydride of a nicotine. +122391336,3-aminobutyryl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 3-aminobutyryl-CoA; major species at pH 7.3. It is a conjugate base of a 3-aminobutyryl-CoA. +3154410,"6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a pyridin-3-yl at position 4 and by fluorines at positions 6 and 8. It is an organic heterotricyclic compound, a member of pyridines, an organofluorine compound and a secondary amino compound." +25022281,Undec-1-en-1-ol is a fatty alcohol 11:1 that is undecanol containing a double bond located at position 1; a minor tautomer of undecanal. It is an enol and a fatty alcohol. It is a tautomer of an undecanal. +129011059,"5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)." +56927911,"(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)." +24978530,"CGP 78608 hydrochloride is a hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a prodrug, a NMDA receptor antagonist and an anticonvulsant. It is a conjugate base of a CGP 78608(1+)." +5316113,2-(beta-D-glucosyloxy)-cis-cinnamic acid is a beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group. It derives from a cis-2-coumaric acid. It is a conjugate acid of a 2-(beta-D-glucosyloxy)-cis-cinnamate. +11398079,"Tanariflavanone C is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones." +13090820,Quinclorac-methyl is the methyl ester of quinclorac. Used as an agricultural herbicide. It has a role as a herbicide and an agrochemical. It derives from a quinclorac. +1055,Pyridoxine 5'-phosphate is a vitamin B6 phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a pyridoxine. It is a conjugate acid of a pyridoxine 5'-phosphate(2-). +81721,Leu-Ala is a dipeptide composed of L-leucine and L-alanine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine. +38853,"Alpha-methyl-L-dopa is a derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has a role as a hapten, an antihypertensive agent, an alpha-adrenergic agonist, a peripheral nervous system drug and a sympatholytic agent. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid." +285666,"Hycanthone mesylate is a methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as an alkylating agent, a mutagen and a schistosomicide drug. It contains a hycanthone(1+)." +132282473,Oscr#29-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#29-CoA; major species at pH 7.3. It is a conjugate base of an oscr#29-CoA. +135398744,"Sildenafil is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It is a pyrazolopyrimidine, a member of piperazines and a sulfonamide." +1738,"Homovanillic acid is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It derives from a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate." +86289940,"S-(5-histidyl)cysteine sulfoxide is a L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group. It has a role as a marine metabolite. It is a sulfoxide, a L-cysteine derivative, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide dizwitterion." +71581252,"(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA." +86289907,"Eprinomectin component B1b is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is an avermectin analogue, a member of acetamides, a semisynthetic derivative, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative." +5702697,Dithiazanine iodide is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome and an anthelminthic drug. It contains a dithiazanine. +6943,2-isopropylphenol is a member of the class of phenols carrying an isopropyl group at position 2. It derives from a hydride of a cumene. +54738025,3-nonaprenyl-4-hydroxy-5-methoxybenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid. +40575468,"(5Z,11Z,14Z)-icosatrienoate is an icosatrienoate that is the conjugate base of (5Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoic acid." +439536,UDP-alpha-D-apiose is a UDP-D-apiose in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-apiose(2-). +160466,"Caracurine VII is a monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol and an organic heterohexacyclic compound." +71627254,"1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate." +5280914,"Lipoxin A4 is a C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite and a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin A4(1-)." +71581068,"3-amino-4,7-dihydroxycoumarin(1-) is an organic anion that is the conjugate base of 3-amino-4,7-dihydroxycoumarin, obtained by selective deprotonation of the 7-hydroxy group It is a conjugate base of a 3-amino-4,7-dihydroxycoumarin." +54675842,3-hydroxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoate. It is a conjugate base of a 3-hydroxybenzoic acid. +25244584,"(S)-naringenin(1-) is a flavonoid oxoanion that is the conjugate base of (S)-naringenin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a (S)-naringenin." +107730,"6-fluoro-L-dopa is a non-proteinognic L-alpha-amino acid that is L-alanine in which one of the hydrogens of the methyl group has been replaced by a 2-fluoro-4,5-dihydroxyphenyl group. It is a fluorophenol, a non-proteinogenic L-alpha-amino acid and a member of catechols. It derives from a L-dopa." +656446,3-sulfolactic acid is the C-sulfonato derivaive of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-sulfonatolactate(2-). +5460819,L-tyrosinium is an optically active form of tyrosinium having L-configuration. It has a role as a fundamental metabolite. It is a conjugate acid of a L-tyrosine and a L-tyrosine zwitterion. It is an enantiomer of a D-tyrosinium. +46173378,"1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate." +91666418,(3E)-phycocyanobilin(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycocyanobilin. +5460183,Cob(II)alamin is a cobalamin in which the central cobalt atom has an oxidation state of +2. It has a role as a human metabolite and a cofactor. +138453912,Xi-progoitrin(1-) is a glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. It derives from a gluconapin(1-). It is a conjugate base of a xi-progoitrin. +91820566,"18-hydroxyoleoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 18-hydroxyoleoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a 18-hydroxyoleoyl-CoA." +12850019,"19-oxotestosterone is an androstanoid that is testosterone with an oxo group at position 19. It has a role as an androgen. It is a 3-oxo steroid, an androstanoid, a 17beta-hydroxy steroid and a steroid aldehyde. It derives from a testosterone." +21760452,"N-tert-butyl-N'-(2,6-diisopropyl-4-phenoxyphenyl)methanediimine is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a [(tert-butylimino)methylene]amino group. The active insecticide of the proinsecticide diafenthiuron. It has a role as an insecticide, an oxidative phosphorylation inhibitor and an acaricide. It is an aromatic ether, a carbodiimide and a member of benzenes. It derives from a diphenyl ether." +13401,3-hydroxypicolinic acid is a monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has a role as a MALDI matrix material. It is a monohydroxypyridine and a monocarboxylic acid. +52931137,N-(heptadecanoyl)hexadecasphingosine-1-phosphocholine is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a heptadecanoic acid and a hexadecasphing-4-enine. +5325915,"Erythrono-1,4-lactone is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4R-diastereomer). It is a butan-4-olide and a diol." +2115,1-naphthyl dihydrogen phosphate is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase. +132282066,Ascr#10(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#10. The conjugate base of ascr#10 and the major species at pH 7.3. It is a conjugate base of an ascr#10. +138117,"3,3-dimethyloctane is an alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It has a role as a bacterial metabolite and a plant metabolite. It is an alkane and a volatile organic compound." +132274117,"(1S,3R)-dihydroxy-(20S)-[(5'R)-(2""-hydroxy-2""-propyl)-(2'S)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins." +656592,"Butropium bromide is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has a role as an antispasmodic drug and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt. It contains a butropium." +122391274,"2-hydroxy-17beta-estradiol 3-sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-sulfate." +9913767,"Selexipag is a member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has a role as an orphan drug, a prostacyclin receptor agonist, a platelet aggregation inhibitor, a vasodilator agent and a prodrug. It is a monocarboxylic acid amide, an ether, a member of pyrazines, an aromatic amine, a tertiary amino compound and a N-sulfonylcarboxamide. It derives from an ACT-333679." +56927796,"Methyl 9-(alpha-D-galactosyloxy)nonanoate is a carboxylic ester obtained by formal condensation of 9-(alpha-D-galactosyloxy)nonanoic acid and methanol. It is an alpha-D-galactoside, a monosaccharide derivative and a methyl ester." +91825740,2-methyl-3-oxopalmitoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-methyl-3-oxopalmitoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methyl-3-oxopalmitoyl-CoA. +86290079,Beta-D-galactosyl-(1<->1')-sphinganine(1+) is a primary ammonium ion resulting from the protonation of the amino group of beta-D-galactosyl-(1<->1')-sphinganine; major species at pH 7.3. It is a conjugate acid of a beta-D-galactosyl-(1<->1')-sphinganine. +56927963,"(E)-2,3-didehydropristanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-2,3-didehydropristanoyl-CoA(4-)." +13389335,"Asulam-sodium is an organic sodium salt obtained by formal reaction of equimolar amounts of azulam and sodium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It contains an asulam(1-)." +91656,"1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group. It is a member of biphenyls, an aromatic ether, a member of triazoles and a secondary alcohol." +7854,Propionitrile is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile. +71581253,"(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-)." +71464566,3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA. +16091459,"Talosin A is a glycosyloxyisoflavone that is genistein attached to a alpha-L-6-deoxy-talopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite, an antifungal agent, an anti-inflammatory agent and a NF-kappaB inhibitor. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a monosaccharide derivative. It derives from a genistein." +118987306,2'-deoxycytidine-thymidine dimer is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine and thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue. +7673,Phenyl isothiocyanate is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent. +70698305,Beta-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of an N-acetyl-beta-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. +134814702,"2beta-hydroxy-5-epi-aristolochene is an eremorphilane sesquiterpenoid that is (+)-5-epi-aristolochene in which the pro-R hydrogen at position 2 has been replaced by a hydroxy group. It is a carbobicyclic compound, an eremophilane sesquiterpenoid, a member of octahydronaphthalenes, a secondary alcohol and a homoallylic alcohol. It derives from a (+)-5-epi-aristolochene." +119052,"Jacozine is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It derives from a seneciphylline." +10130039,"3-methyl-3-sulfanylhexan-1-ol is a primary alcohol that is hexan-1-ol which is substituted by a methyl group and a thiol group at position 3. It is the odor component of human axilla sweat and the major species at pH 7.3. It has a role as a human metabolite. It is a thiol, a primary alcohol and a volatile organic compound. It derives from a hexan-1-ol." +1051,"Pyridoxal 5'-phosphate is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a cofactor. It is a vitamin B6 phosphate, a member of methylpyridines, a monohydroxypyridine and a pyridinecarbaldehyde. It derives from a pyridoxal. It is a conjugate acid of a pyridoxal 5'-phosphate(2-)." +167782,"Ethylenediaminetriacetic acid is an ethylenediamine derivative in which three of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a polyamino carboxylic acid, a tricarboxylic acid and a glycine derivative. It is a conjugate acid of an ethylenediaminetriacetate(2-)." +86289825,"Bhas#32 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#32 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#32 and a (R,R)-3,17-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhas#32(1-)." +46209792,"Cytoglobosin A is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +60151560,"Saroglitazar is a monocarboxylic acid that is (2S)-2-ethoxy-3-(p-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the p-ethoxy substituent has been replaced by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrole. An agonist at the subtypes alpha and gamma of the peroxisome proliferator-activated receptor (PPAR) with predominant PPARalpha activity, it is used in the treatment of type 2 diabetes. It has a role as a PPARgamma agonist, a hypoglycemic agent and a PPARalpha agonist. It is a member of pyrroles, a monocarboxylic acid, a methyl sulfide and an aromatic ether." +1135,"Thymine is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase and a pyrimidone." +11966208,Cyclohexane-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a cyclohexane-1-carbonyl-CoA(4-). +134716596,"Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has a role as an epitope. It is an amino octasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +53478147,"1-alpha-linolenoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where alpha-linolenoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 2-oleoyl-3-alpha-linolenoyl-sn-glycerol." +86289595,"6-linalyl-2-O,3-dimethylflaviolin is a hydroxy-1,4-naphthoquinone that is 2-O-methylflaviolin in which the hydrogens at positions 3 and 6 are replaced by methyl and linalyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 6-linalyl-2-O,3-dimethylflaviolin-7-olate." +413605,Alpha-sulfophenylacetic acid is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is an organosulfonic acid and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate. +91854297,"D-Galp-(1->6)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a trisaccharide and a partially-defined glycan. It derives from a lactose." +102614,"2,3-bis(4-hydroxyphenyl)propionitrile is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has a role as an estrogen receptor agonist. It is a member of phenols and a nitrile." +121992,Nicotinic acid D-ribonucleotide is a D-ribonucleotide having nicotinic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a nicotinate D-ribonucleotide(2-). +129626790,"2,4,5-trihydroxyphenylacetate is a monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3. It derives from a phenylacetate. It is a conjugate base of a 2,4,5-trihydroxyphenylacetic acid." +440630,"1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline is a benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is a conjugate base of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium." +6629,"Cumene hydroperoxide is a peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has a role as an oxidising agent, an environmental contaminant and a Mycoplasma genitalium metabolite. It derives from a hydride of a cumene." +70678678,"L-pyrrolysinium is an alpha-amino-acid cation that is the conjugate acid of L-pyrrolysine, obtained by deprotonation of the alpha-amino group. It is a conjugate acid of a L-pyrrolysine." +46224587,"PIM6 is a phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl residue at the 2-position and a linear pentamannoside at position 6 of the inositol ring. It has a role as an antigen." +45266794,Alpha-mycolic acid is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a 1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl group. It has a role as an epitope and a bacterial metabolite. +70678681,"Beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate." +449293,Tropine is a derivative of tropane having a hydroxy group at the 3-position. It has a role as a mouse metabolite. It is a conjugate base of a tropinium. +56927694,"Alexa Fluor 430 is a methanesulfonate salt, a pyrrolidinone and an organic heterotricyclic compound. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 430(1-)." +52952438,Malyngamide 3 is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a gamma-amino acid. +124079390,Glucoibarin is an alkylglucosinolic acid that is 1-thio-beta-D-glucose in which the anomeric sulfanyl hydrogen has been replaced by a 8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl group. It has a role as a plant metabolite. It is a sulfoxide and a glucosinolic acid. +92136148,Hoffman's violet(1+) is an organic cation obtained by protonation of the free base form of Hoffman's violet. It is a conjugate acid of a Hoffman's violet free base. +6852391,"Butylscopolamine bromide is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a butylscopolamine." +150968,"19-hydroxytestosterone is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 19-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone." +71300855,Kaolinite is an aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay. +151149,D-glucose 6-sulfate is a monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position. It derives from a D-glucose. It is a conjugate acid of a D-glucose 6-sulfate(1-). +23589219,6-(carboxymethoxy)hexanoic acid is a dicarboxylic acid that is hexanoic acid substituted by a carboxymethoxy group at position 6. It has a role as a human urinary metabolite. It is a dicarboxylic acid and an ether. +11764524,"Triricinolein is a triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil. It is a triglyceride, a homoallylic alcohol and a secondary alcohol. It derives from a ricinoleic acid." +390986,"Calcein am is an organic heteropentacyclic compound that is calcein in which all four carboxy group hydrogens have been substituted by (acetyloxy)methoxy groups and the hyrodgens of the two hydroxy groups have been substituted by acetyl groups. It is a a non-fluorescent probe cleaved to a fluorescent probe by non-specific intracellular esterases. It has a role as a fluorochrome. It is an acetate ester, an organic heteropentacyclic compound, a gamma-lactone, an oxaspiro compound, a member of 2-benzofurans and a xanthene dye. It derives from a calcein." +5284196,"5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +133538,"N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)." +13726,"2,6-dichloroindophenol is a quinone imine that is indophenol substituted by chloro groups at positions 2 and 6. It has a role as a reagent and a dye. It is an organochlorine compound, a member of phenols and a quinone imine. It derives from an indophenol." +445127,(3S)-3-hydroxy-3-methylglutaryl-CoA is a 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-3-methylglutaryl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxy-3-methylglutaryl-CoA(5-). +86290217,"3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid. It derives from a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA(4-)." +10316935,"Artoindonesianin P is an extended flavonoid that is 5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one substituted by hydroxy groups at positions 1, 3, 8 and 10 and geminal methyl groups at position 5. It is isolated from the tree barks of Artocarpus lanceifolius and exhibits cytotoxicity against human murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol." +44229114,2-phosphonato-L-lactate(3-) is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3. It is a conjugate base of a 2-phospho-L-lactic acid. +53477576,"N(2)-{3-[2-(2-{[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and an amino acid amide." +45266604,"Glutaryl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a glutaryl-CoA." +122164831,"Etiocholanolone 3-glucuronide(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an etiocholanolone 3-glucuronide." +2405,"Bisoprolol is a secondary alcohol and a secondary amine. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, an anti-arrhythmia drug and a sympatholytic agent." +439456,"1D-myo-inositol 1,4,5-trisphosphate is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 1D-myo-inositol 1,4,5-trisphosphate(6-)." +136351783,"Cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-) is a dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid It has a role as a human metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate." +107689,(S)-lactic acid is an optically active form of lactic acid having (S)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 2-hydroxypropanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-lactate. It is an enantiomer of a (R)-lactic acid. +11653434,"3-epi-heliangin is a sesquiterpene lactone that is a 3alpha-hydroxy epimer of heliangin. Isolated from Eupatorium kiirunense, it exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an epoxide and a sesquiterpene lactone. It derives from a tiglic acid." +17531,"Azinphos-ethyl is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a hydride of a 1,2,3-benzotriazine." +2723854,"Indigo carmine is an organic sodium salt resulting from the formal condensation of indigo carmine (acid form) with two equivalents of sodium hydroxide. It is an indicator at pH 11.5-14, changing from blue to yellow. It has a role as a food colouring, a histological dye and a two-colour indicator. It contains an indigo carmine(2-)." +49791950,D-ribofuranosyl-ADP(2-) is a nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribofuranosyl-ADP. +53355699,"Protubonine A is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from in Aspergillus species. It has a role as an Aspergillus metabolite. It is a dipeptide, an organic heterotetracyclic compound, a member of acetamides and a tertiary alcohol." +11966138,3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA is the S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA. It derives from a coenzyme A. It is a conjugate acid of a 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-). +11954190,3-epi-3-hydroxy-2'-deoxymugineic acid is a member of mugineic acids. It derives from a mugineic acid. It is a conjugate acid of a 3-epi-3-hydroxy-2'-deoxymugineate. +91851492,Alpha-L-Arap-(1->3)-beta-D-Galp is a glycosylgalactose that is beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-arabinopyranosyl derivative. It derives from a beta-D-galactose and an alpha-L-arabinopyranose. +65985,"Iobitridol is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is an organoiodine compound, a hexol and a benzenedicarboxamide." +10177048,4-O-feruloyl-D-quinic acid is the 4-O-feruloyl derivative of D-quinic acid. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid. It is a conjugate acid of a 4-O-feruloyl-D-quinate. +101956572,Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol. +13883036,Epivancomycin is a glyopeptide that is vancomycin in which the terminal vancosamine of the disaccharide moiety is replaced by 4-epi-vancosamine. It is a glycopeptide and a disaccharide derivative. +12148763,"Batzelladine A is a carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene." +57339265,2-deoxy-scyllo-inosamine(1+) is an organic cation obtained by deprotonation of the amino group of 2-deoxy-scyllo-inosamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxy-scyllo-inosamine. +2905,"Cyclopentolate is a carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It derives from a (1-hydroxycyclopentyl)phenylacetic acid and a N,N-dimethylethanolamine." +139036280,"8-oxocitronellyl enol is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is an enol, an alpha,beta-unsaturated aldehyde and a terpenoid." +25203449,"2,5,7-trihydroxy-4'-methoxyisoflavanone is a hydroxyisoflavanone bearing three hydroxy substituents at positions 2, 5 and 7 in addition to a methoxy substituent at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a lactol." +11787114,"Silvestrol is an organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a member of dioxanes, an ether and a methyl ester." +5318759,Kaempferol 3-O-glucuronide is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone. +135563727,(16S)-deshydroxymethyl-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16S)-deshydroxymethyl-stemmadenine. +86289295,"Alpha-D-GlcpNAc-(1->2)-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate." +52940221,Helvolate is the steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3. It is a conjugate base of a helvolic acid. +56927736,"Hapten GNL is an azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. It has a role as a hapten. It is an azabicycloalkane, a beta-alanine derivative and an organic phosphonate. It derives from an ecgonine." +16061034,"(8Z,11Z,14Z)-heptadecatrienoic acid is a trienoic fatty acid that is heptadecenoic acid having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It is a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an (8Z,11Z,14Z)-heptadecatrienoate." +11813424,Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide. +86289862,"(3R)-3,11-dihydroxyundecanoic acid is a dihydroxy monocarboxylic acid that is 11-hydroxyundecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from an 11-hydroxyundecanoic acid." +91825728,"3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-) is a carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate." +14105790,"Friedelin-3,4-lactone is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a terpene lactone, a pentacyclic triterpenoid and an epsilon-lactone. It derives from a friedelin." +9898635,Ganglioside GM2 (18:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. It has a role as an antigen. It is a N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine and a sialotriaosylceramide. It is a conjugate acid of a ganglioside GM2 (18:0) (1-). +10009623,"Strychnogucine B is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid, a primary alcohol and a ring assembly." +736234,Methyl L-phenylalaninate is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is an alpha-amino acid ester and a L-phenylalanine derivative. +91591,"2-amino-5-chlorophenol is phenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399. It is a member of phenols, a primary amino compound and a member of monochlorobenzenes." +9913968,"Malonyldaidzin is a glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a glycosyloxyisoflavone, a malonate ester and a monosaccharide derivative. It derives from a daidzein 7-O-beta-D-glucoside." +71728379,1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:3 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-linoleoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine. +51,2-oxoglutaric acid is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-). +112230,"3'-hydroxydiclofenac is an organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac." +23641105,"4'-epichaetoviridin A is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol." +11650425,"15-O-deacetylnimbolidin B is a tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an acetate ester, a member of furans, an enoate ester, a cyclic ether, a secondary alcohol and a methyl ester. It derives from a tiglic acid." +53478604,"1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (11Z)-octadecenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 36:2. It derives from a cis-vaccenic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-)." +16745128,"Platencin is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antibacterial agent, an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a dihydroxybenzoic acid, a monocarboxylic acid amide and an aromatic amide." +614942,4-[2-(4-methoxyphenyl)propan-2-yl]phenol is a phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. It is a member of phenols and a monomethoxybenzene. It derives from a bisphenol A. +57339280,"3,4-dihydro-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydro-4-hydroxyphenylpyruvate." +5485201,"Naltrexone hydrochloride is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. it is a mu-opioid receptor antagonist that is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, an antidote to opioid poisoning and a central nervous system depressant. It contains a naltrexone(1+)." +7793,(S)-(-)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol. +25271633,"Bulbocapnine(1+) is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bulbocapnine." +92180,N(6)-dimethylallyladenine is a 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has a role as a cytokinin. +46931117,"6,7-dimethyl-8-(1-D-ribityl)lumazine(1-) is the anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a 6,7-dimethyl-8-(1-D-ribityl)lumazine." +70678788,N-(octadecanoyl)eicosasphinganine is a ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is a C20 dihydroceramide and a N-stearoyl-sphingoid base. +5288409,Alpha-maltohexaose is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. +70697803,"Gigantetronenin is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a butenolide, a tetrol, a secondary alcohol and a polyketide." +91852601,Alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->3)-D-Glcp is a glucotriose consisting of two molecules of alpha-D-glucopyranose and a D-glucopyranose moiety joined together in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a nigerose and an alpha-maltose. +5462236,"[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine is a dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage. It is a dipeptide and a member of benzodioxoles. It contains a L-alanino group." +92136138,"(R)-lorglumide(1-) is a monocarboxylic acid anion that is the conjugate base of (R)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-lorglumide. It is an enantiomer of a (S)-lorglumide(1-)." +46878420,O-succinyl-L-homoserinate(1-) is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an O-succinyl-L-homoserine. +439538,Xylobiose is a glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has a role as a bacterial metabolite. +5320834,"Quercetin 3-beta-gentiobioside is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a disaccharide derivative and a tetrahydroxyflavone. It derives from a gentiobiose." +6196,Oxacillin is a penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has a role as an antibacterial agent and an antibacterial drug. It is a conjugate acid of an oxacillin(1-). +25271601,(S)-3-hydroxyhexacosanoyl-CoA is a very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyhexacosanoic acid. +70678805,"[beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol." +50909894,"DTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-) is a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose." +5289373,"11alpha-hydroxyprogesterone hemisuccinate is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3-oxo-Delta(4) steroid and a hemisuccinate. It derives from a succinic acid and an 11alpha-hydroxyprogesterone." +5280369,"Macrocin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It has a role as a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an enone, a macrolide antibiotic, a monosaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate base of a macrocin(1+)." +168870,"Dihydroergocornine mesylate is the methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It contains a dihydroergocornine. It derives from an ergocornine." +25200769,3-(uracil-1-yl)-L-alanine zwitterion is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-(uracil-1-yl)-L-alanine. +443229,"2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of monofluorobenzenes and a monocarboxylic acid." +131708361,N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine is a glycerophosphoethanolamine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is a conjugate acid of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). +23584201,"Callophycoic acid B is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid A, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent and an antimalarial. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound." +53873839,"(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid is a cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer). It is a cyclohexadienecarboxylic acid, a cyclohexadienediol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate." +45266537,"Indol-3-ylacetyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of an indol-3-ylacetyl-CoA." +46173510,(S)-3-hydroxyisobutyryl-CoA(4-) is an acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxyisobutyryl-CoA. +1711945,"Farnesyl acetone is a terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has a role as a hormone and a metabolite. It contains a 2-trans,6-trans-farnesyl group." +134692063,"HS_dp08_0003 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate." +11777410,6-[5]-ladderane-1-hexanol is a fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is a fatty alcohol and a ladderane. +31405,"2,6-di-tert-butylphenol is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 6. It has a role as an antioxidant. It is a member of phenols and an alkylbenzene." +64956,3-aminoisobutyric acid is a beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group. It has a role as a metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutanoic acid zwitterion. +135397962,15alpha-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of a 15alpha-stemmadenine. +70678772,"Kempopeptin B is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a cyclodepsipeptide, an organobromine compound and a macrocycle." +135419186,"8-bromo-3',5'-cyclic GMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a muscle relaxant and a protein kinase G agonist. It is a 3',5'-cyclic purine nucleotide and an organobromine compound. It derives from a 3',5'-cyclic GMP." +70679090,N-hexacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +688484,"(R)-methocarbamol is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (S)-methocarbamol." +17756767,UDP-beta-L-threo-pentopyranos-4-ulose is an UDP-sugar. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-beta-L-threo-pentopyranos-4-ulose(2-). +4456,"Neostigmine is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning." +25192237,"Caerulomycin F is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at position 4 by a methoxy group. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, a monohydroxypyridine and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine." +91666446,12-(phosphonooxy)octadecanoate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 12-(phosphonooxy)octadecanoic acid. +56662948,15beta-O-benzoyl-5alpha-hydroxyisolathyrol is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester. +70678667,"Adxanthromycin B is a disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, a dicarboxylic acid, a member of phenols, a glycoside and a disaccharide derivative." +11966235,Heptanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid. It derives from a coenzyme A and a heptanoic acid. It is a conjugate acid of a heptanoyl-CoA(4-). +24848403,Chloroquine(2+) is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a chloroquine. +132282464,Oscr#26-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is a conjugate base of an oscr#26-CoA. +92907,N(2)-acetyl-L-lysine is an acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine zwitterion. +3705,"Indigo carmine (acid form) is a member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids. It has a role as a food colouring and a histological dye. It is a member of indolones, an olefinic compound, an enone, an arenesulfonic acid and a ring assembly. It is a conjugate acid of an indigo carmine(2-)." +443237,"4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol is a 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has a role as a mouse metabolite. It is a 3beta-sterol and a Delta(14) steroid. It derives from a hydride of a 5alpha-ergostane." +44558872,"N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane is an N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine." +24778876,"1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups at positions 1 and 2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +10955962,"Salicifoliol is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one carrying a 4-hydroxy-3-methoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a lignan, a gamma-lactone, a furofuran and a member of guaiacols." +21226158,5-oxoprolinate is the conjugate base of 5-oxoproline. It has a role as a human metabolite. It is a conjugate base of a 5-oxoproline. +10129889,Lithium nitrate is the inorganic nitrate salt of lithium. It has a role as an oxidising agent. It is an inorganic nitrate salt and a lithium salt. +9547517,"18-acetoxy-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18. It has a role as a metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins." +86583424,"4-hydroxy-6-(2-oxononadecyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is a ketone, a member of 2-pyranones and a heteroaryl hydroxy compound." +24796646,(3E)-dec-3-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3E)-dec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3E)-dec-3-en-1-yl sulfate. +86289116,"1,2-diarachidonoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-diarachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-diarachidonoyl-sn-glycero-3-phosphate." +88172049,"(5Z,8Z,10E,12E)-icosatetraenoic acid is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer)." +132282467,Oscr#27-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#27-CoA; major species at pH 7.3. It is a conjugate base of an oscr#27-CoA. +92832,N(6)-acetyl-L-lysine is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has a role as a human metabolite. It is a N(6)-acyl-L-lysine and an acetyl-L-lysine. It is a tautomer of a N(6)-acetyl-L-lysine zwitterion. +1796509,(R)-nipecotic acid zwitterion is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid. +5280335,Sphingosine is a sphing-4-enine in which the double bond is trans. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a sphingosine(1+). It is an enantiomer of a L-erythro-sphingosine. +875,"2,3-dihydroxybutanedioic acid is a tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-carboxy-2,3-dihydroxypropanoate." +73659,"Maslinic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has a role as an antioxidant, an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane." +25164047,"BODIPY TMR-X is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene." +515717,Glu-Tyr is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tyrosine. +132274127,"Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is a branched pentadecasaccharide derivative comprising N-glycoloylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in bovine thyroglobulin. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative." +57301735,Cholesteryl pentadecanoate is a cholesterol ester obtained by the formal condensation of cholesterol with pentadecanoic acid. It has a role as a mouse metabolite. It derives from a pentadecanoic acid. +11137200,Cis-3-hydroxy-D-proline is a D-proline derivative that is D-proline monohydroxylated at position 3 (the cis-3-hydroxy-diastereomer). It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxyproline and a D-proline derivative. It is a tautomer of a cis-3-hydroxy-D-proline zwitterion. +3156,"Doxapram is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones." +25113190,Coenzyme A(4-) is tetraanion of coenzyme A. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coenzyme A. +129011060,"5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-)." +192838,D-erythritol 4-phosphate is a tetritol phosphate consisting of D-erythritol having the phosphate at the 4-position. It is an alditol 4-phosphate and a tetritol phosphate. It derives from an erythritol. It is a conjugate acid of a D-erythritol 4-phosphate(2-). +439893,"Alpha-(hydroxymethyl)serine is a serine derivative in which the alpha-hydrogen of serine is replaced by a hydroxymethyl group. It is an aminodiol, a dihydroxy monocarboxylic acid and a serine derivative." +25245888,Jasmonic acid anion is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3. It has a role as a member of jasmonates. +23584317,"Callophycol A is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 3-bromo-4-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a dibromophenol, an organochlorine compound and a carbobicyclic compound." +6442739,"16-HETE is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16. It is a HETE and a secondary allylic alcohol. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 16-HETE(1-)." +33488,"Amoscanate is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine." +25201220,N(5)-ethyl-L-glutamine zwitterion is an amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine. +21575212,"6'-O-acetylpaeoniflorin is a semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has a role as an anti-inflammatory agent and an anti-allergic agent. It is a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, a benzoate ester, an acetate ester, an O-acyl carbohydrate and a semisynthetic derivative. It derives from a paeoniflorin." +71728436,"(13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid." +10770229,"Thiomarinol G is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester, a cyclic ether and a triol." +132472321,"(8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a dicarboxylic acid, a dipeptide, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-)." +86583467,"(2E,6E,10E)-omega-hydroxyfarnesol is a farnesane sesquiterpenoid obtained by hydroxylation of one of the terminal methyl groups of farnesol. It has a role as a mammalian metabolite. It is a farnesane sesquiterpenoid, a glycol and a polyprenol. It derives from a (2-trans,6-trans)-farnesol." +86289388,Precorrin-5(7-) is a precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-5. It is a conjugate acid of a precorrin-5(8-). +44575943,"Sinularia glycoside is a steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has a role as a metabolite. It is a steroid saponin, an acetate ester, an ergostanoid, a monosaccharide derivative, a secondary alcohol, a 16beta-hydroxy steroid and a 7beta-hydroxy steroid." +71296130,"Sophoraisoflavanone A is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone." +10909020,[3)-beta-D-Glcp-(1->]5 is a (1->3)-beta-D-glucan consisting of five D-glucosyl residues linked in a linear sequence. It has a role as an epitope. +134,"4-(trimethylammonio)butanoic acid is a quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(trimethylammonio)butanoate." +121225522,"Marbofloxacin is a fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood. It has a role as an antibacterial drug. It is a fluoroquinolone antibiotic, a member of monofluorobenzenes, a N-alkylpiperazine and a monocarboxylic acid." +6971065,(S)-N-methylcoclaurinium(1+) is the conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-N-methylcoclaurine. +25200809,N-(indole-3-acetyl)glutamic acid is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of glutamic acid. It is a N-acylglutamic acid and an indoleacetic acid amide conjugate. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)glutamate(2-). +49852366,"(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid is the 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid." +150973,5-bromouridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-monophosphate and an organobromine compound. It derives from a uridine 5'-monophosphate. +7409,1-phenylethanol is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite. +5362124,"Benazepril is a benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a benzazepine, a dicarboxylic acid monoester, an ethyl ester and a lactam. It derives from a benazeprilat. It is a conjugate base of a benazepril(1+)." +51351789,Galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. +10403282,"Cuscuta propenamide 1 is an enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an enamide, a member of catechols, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-caffeic acid and a 4-methoxyphenylethylamine." +70680280,2-oxo-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-oxo-AMP. It is a conjugate base of a 2-oxo-AMP. +751,"Glyceraldehyde is an aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing. It has a role as a fundamental metabolite." +70697841,"Trans-2-hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic acid is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 3, a hydroxyisopropyl group at position 2, a carboxy group at position 5 and a prenyl group at position 7 (the 2S,3S stereoisomer). Isolated from the rhizomes of Atractylodes lancea, it exhibits cytotoxicity against cancer cell lines HCT-116 and MKN-45. It has a role as a metabolite and an antineoplastic agent. It is a member of 1-benzofurans, a hydroxy monocarboxylic acid, a secondary alcohol and a tertiary alcohol." +7021428,"Beta-alanine 2-naphthylamide is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a beta-alanine derivative." +91858229,Beta-D-Galp-(1->2)-[beta-D-Galp-(1->6)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from an allolactose. +165527,Gamma-Glu-Gly is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glycine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Gly(1-). +5497112,Linoleoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has a role as a mouse metabolite. It is a linoleoyl bioconjugate and an octadecadienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a linoleoyl-CoA(4-). +12306047,"Alpha-muurolene is a sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound." +25241487,"C5-indocyanine is a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a Cy5 dye. It contains a C5-indocyanine cation." +9547976,"N-s-butyl-N-[(2R,3S)-3-({[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has a role as a HIV protease inhibitor. It is a cyclopentafuran, a carbamate ester and a sulfonamide." +16759367,"1-palmitoyl-2-acetyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and acetyl respectively. It has a role as a platelet-activating factor receptor agonist. It derives from an acetic acid and a hexadecanoic acid." +45266643,"(2Z,4E)-4-hydroxymuconic semialdehyde(1-) is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-4-hydroxymuconic semialdehyde. It is a 6-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (2Z,4E)-4-hydroxymuconic semialdehyde." +11383310,"Resolvin D2 is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17S-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, an estrogen receptor agonist, an anti-obesity agent and a rat metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D2(1-)." +44229140,L-galactonate is a galactonate that is the conjugate base of L-galactonic acid. It has a role as a human metabolite. It is a conjugate base of a L-galactonic acid. It is an enantiomer of a D-galactonate. +12290,"4-pyridone is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is a tautomer of a 4-hydroxypyridine." +6426766,4-vinylphenol sulfate is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-). +442662,"Thymonin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 7, 8 and 3' and hydroxy groups at positions 5, 6 and 4'. It has a role as a plant metabolite. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone." +46912328,"BCI-215 is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has a role as an antineoplastic agent and an apoptosis inducer. It is a secondary amino compound, an aromatic ketone, an organobromine compound, an enone and a member of indanones." +56833857,"Bruceolline I is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by hydroxy groups at positions 2 and 6, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, a cyclic ketone and a secondary alpha-hydroxy ketone." +90657746,3-oxochol-4-en-24-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochol-4-en-24-oyl-CoA. +76959819,(R)-imazapic-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapic with 1 mol eq. of ammonia. It contains a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic-ammonium. +1712391,"N-decanoylglycine is an N-acylglycine with an acyl group that is decanoyl. It has a role as a metabolite. It is a N-acylglycine, a fatty amide and a secondary carboxamide. It derives from a decanoic acid. It is a conjugate acid of a N-decanoylglycinate." +25246088,"Vernolate is a monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a vernolic acid." +4908,"Primaquine is an N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia. It has a role as an antimalarial. It is an aminoquinoline, a N-substituted diamine and an aromatic ether." +12391,"Pentadecane is a straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. It has a role as an animal metabolite, a plant metabolite and a volatile oil component." +101936045,"Hypodiol is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a diol. It derives from a hydride of an oleanane." +51040900,"(-)-(2S)-5,2'-dihydroxy-6'',6''-dimethylchromeno-(7,8:2'',3'')-3'-prenylflavanone is an extended flavonoid that is (2S)-flavanone substituted b y hydroxy groups at positions 5 and 2', prenyl group at position 3 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is an extended flavonoid, a dihydroxyflavanone and an organic heterotricyclic compound." +49792003,2-O-caffeoylglucarate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-caffeoylglucaric acid. +91853953,Beta-D-ManpNAc-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-mannopyranose residue and two beta-D=glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-cellobiose. +50909858,(heptosyl)2-(KDO)2-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a (heptosyl)2-(KDO)2-lipid A. +10098570,"Chlorobactene is a carotenoid that is 1,2,4-trimethylmenzene in which the hydrogen at position 3 has been replaced by an all-trans-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl group. Found in photosynthetic green bacteria. It has a role as a bacterial metabolite. It is a carotenoid, a member of benzenes and a carotenoid phi-end group." +72715846,3-oxotetradecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of a 3-oxotetradecanedioyl-CoA(5-). +9833951,3-mercaptolactic acid is a (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position. It has a role as a mouse metabolite. It is a (2R)-2-hydroxy monocarboxylic acid and a thiol. It is a conjugate acid of a 3-mercaptolactate. +3082533,"5-hydroxybenzimidazole is a member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles and a member of phenols. It derives from a hydride of a 1H-benzimidazole." +53355698,"Protuboxepin B is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a cyclic ether, a lactam, an organic heterotricyclic compound and an organonitrogen heterocyclic compound." +11370316,Obolactone is a pyranone isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as an antineoplastic agent and a plant metabolite. It is a member of 2-pyranones and a member of 4-pyranones. +136041713,Tungsten-bis(molybdopterin guanine dinucleotide) is a W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central tungsten atom. It is a molybdopterin dinucleotide and a W-molybdopterin cofactor. It is a conjugate acid of a tungsten-bis(molybdopterin guanine dinucleotide)(4-). +35370,"Zidovudine is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide." +86289733,"Dihydromonacolin L acid is a polyketide obtained by hydrolysis of the pyranone ring of dihydromonacolin L. It has a role as a Saccharomyces cerevisiae metabolite. It is a dihydroxy monocarboxylic acid, a carbobicyclic compound, a polyketide and a member of octahydronaphthalenes. It derives from a dihydromonacolin L. It is a conjugate acid of a dihydromonacolin L carboxylate." +643731,"(2E,6Z)-nona-2,6-dienal is an enal that is (2E,6Z)-nona-2,6-diene substituted by an oxo group at position 1. It has a role as a plant metabolite. It is an enal and a trans-2,3-unsaturated fatty aldehyde." +5459891,"7,8-dihydro-7,8-dihydroxykynurenate is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a quinolinemonocarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 7,8-dihydro-7,8-dihydroxykynurenic acid." +16061045,"(9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid." +70678590,"Cyanocob(III)alamin is a complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12. It has a role as a vitamin. It is an alkylcob(III)alamin and a member of cob(III)alamins." +70678939,"2-palmitoyl-1-cis-vaccenoyl-3-alpha-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively." +44286,Chrysen-4-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite. +91826533,1-nonanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It derives from a nonanoic acid and a pentadecanoic acid. +86289692,"Ascr#21 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,12R)-12-hydroxytridec-2-enoic acid. It is a conjugate acid of an ascr#21(1-)." +12997,Dec-1-yne is an alkyne that is decane carrying a triple bond at position 1. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound. +57466721,"2-hydroxy-7-methoxy-5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite." +159847,L-lombricine is the L-enantiomer of lombricine. It is an enantiomer of a D-lombricine. It is a tautomer of a L-lombricine dizwitterion. +5281694,"Robustaflavone is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has a role as an antioxidant, an antineoplastic agent, an anti-HBV agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly." +638024,"Piperine is a N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has a role as a NF-kappaB inhibitor, a plant metabolite, a food component and a human blood serum metabolite. It is a member of benzodioxoles, a N-acylpiperidine, a piperidine alkaloid and a tertiary carboxamide. It derives from an (E,E)-piperic acid." +12313812,"Ouabagenin is a hexahydroxy steroidal lactone obtained by hydrolysis of ouabain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 3beta-hydroxy steroid, a 1-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 19-hydroxy steroid. It is a conjugate acid of an ouabagenin(1-). It derives from a hydride of a 5beta-cardanolide." +135886634,"2-hydroxy-7,8-dihydropteroic acid is a member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has a role as a bacterial xenobiotic metabolite. It is a member of pteroic acids and a monohydroxybenzoic acid. It derives from a 7,8-dihydropteroic acid." +122164840,2-methoxyresorcinol sulfate is an aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively. It has a role as a human blood serum metabolite. It is an aryl sulfate and a member of guaiacols. It derives from a pyrogallol. It is a conjugate acid of a 2-methoxyresorcinol sulfate(1-). +86289602,3-hydroxybutanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxybutanoyl-CoA. +4521392,"SB 431542 is a member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of benzamides, a member of imidazoles, a member of pyridines and a member of benzodioxoles." +44229007,"Beta-D-Glcp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. It derives from an alpha-lactose." +56605322,"(R)-carfentrazone-ethyl is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has R configuration. It derives from a (R)-carfentrazone. It is an enantiomer of a (S)-carfentrazone-ethyl." +91749,"Quinmerac is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, an environmental contaminant and a synthetic auxin. It is a quinolinemonocarboxylic acid and an organochlorine compound." +73963,"Ceric oxide is a metal oxide with formula CeO2. It is used for polishing glass, in coatings for infra-red filters to prevent reflection, and as an oxidant and catalyst in organic synthesis. It is a cerium molecular entity and a metal oxide." +72551452,"(2R,3S)-cis-coutaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a cis-4-coumaric acid." +518810,3-mercaptohexyl acetate is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It derives from a 3-mercaptohexanol. +11915,Phenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group. It has a role as a human xenobiotic metabolite and a biomarker. It derives from a glyoxylic acid. It is a conjugate acid of a phenylglyoxylate. +5460511,Helium-4 atom is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It contains an alpha-particle. +92135951,"SKLB-677 is a member of the class of phenylureas that is urea in which one of the nitrogens has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group, while the other has been substituted by a 3-fluoro-4-hydroxyphenyl group, the hydroxy group has been converted to the corresponding 1H-pyrazolo[3,4-d]pyrimidin-4-yl ether. It is an FLT3 (fms-like tyrosine kinase 3)and Wnt/beta-catenin signaling inhibitor. It has a role as a tyrosine kinase inhibitor and a Wnt signalling inhibitor. It is a member of phenylureas, a pyrazolopyrimidine, an aromatic ether, a member of isoxazoles and a member of monofluorobenzenes." +135398731,"Guanosine 5'-[beta,gamma-methylene]triphosphate is a nucleoside triphosphate analogue that is guanosine substituted at position 5' by a (beta,gamma-methylene)triphosphate group. It is a conjugate acid of a guanosine 5'-[beta,gamma-methylene]triphosphate(4-)." +135532293,Monosodium urate is monosodium urate (MSU) or uric acid is the aetiological agent of the acute inflammatory condition gout. It is an organic molecular entity and an imidazopyrimidine. +86583390,"3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1E,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate." +61336,"Sudan black B is a member of the class of perimidines that is 2,2-dimethyl-2,3-dihydro-1H-perimidine carring a [4-(phenyldiazenyl)naphthalen-1-yl]diazenyl substituent at position 6. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of perimidines." +71581144,N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +5461021,"Tetracosanoate is a straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 24:0 and a 2-saturated fatty acid anion. It is a conjugate base of a tetracosanoic acid." +70697766,"3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid." +135476772,2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position. It is a conjugate acid of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate. +227674,"17beta-hydroxy-5alpha-androst-1-en-3-one propionate is an androstanoid that is (5alpha)-androst-1-en-17beta-yl propanoate substituted by an oxo group at position 3. It is a steroid ester, a 3-oxo-Delta(1) steroid and an androstanoid. It derives from a hydride of a 5alpha-androstane." +22212495,"4alpha-methylzymosterol is a 3beta-sterol that is zymosterol substituted by a 4alpha-methyl group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a zymosterol." +164657,Mevaldic acid is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a mevaldate. +9829523,"Midostaurin is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is an indolocarbazole, an organic heterooctacyclic compound, a member of benzamides and a gamma-lactam. It derives from a staurosporine." +86289688,"Ascr#17 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,10R)-10-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,10R)-10-hydroxyundec-2-enoic acid. It is a conjugate acid of an ascr#17(1-)." +146026563,"Kinetensin(2+) is a peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin." +111064,"D-ribono-1,4-lactone is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid." +5280996,2-oxohex-4-enoic acid is a 2-oxo monocarboxylic acid. It derives from a hex-4-enoic acid. It is a conjugate acid of a 2-oxohex-4-enoate. +5339,"Sulfasalazine is an azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. It has a role as a non-steroidal anti-inflammatory drug, an antiinfective agent, a gastrointestinal drug, an EC 2.5.1.18 (glutathione transferase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridines and a member of azobenzenes. It derives from a sulfanilamide." +25202575,1-guanidiniumyl-1-deoxy-scyllo-inositol(1+) is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol. +23017,"3,5,6-trichloro-2-pyridinol is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one." +11713085,"Abacopterin A is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a 6-O-acetyl-beta-D-glucose." +13934286,"Ganoderol B is a tetracyclic triterpenoid that is lanosta-7,9(11),24-triene which is substituted by hydroxy groups at positions 3 and 27. It has been isolated from several Ganoderma species. It has a role as a hepatoprotective agent, an antiviral agent and a fungal metabolite. It is a 3beta-sterol, a primary allylic alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane." +51042203,"Plakortolide M is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols." +4788,"Phloretin is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It derives from a dihydrochalcone." +124021,1-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose. +51040254,"15-acetyltrichagmalin C is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C." +2774033,"1,8-dichloro-perfluorooctane is an organofluorine compound that is perfluorooctane in which a fluorine from each of the terminal trifluoromethyl groups has been replaced by a chlorine. It has a role as a blood substitute. It is an organofluorine compound, an organochlorine compound and a haloalkane. It derives from a hydride of an octane." +53480465,1-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl. It derives from a cis-vaccenic acid. +101274325,"2beta-methylbacteriohopane-32,33,34,35-tetrol is a hopanoid that consists of bacteriohopane-32,33,34,35-tetrol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a bacteriohopane-32,33,34,35-tetrol." +70698143,"Paeoniflorigenone is a terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has a role as a neuromuscular agent and a plant metabolite. It is a benzoate ester, a monoterpenoid, a cyclic acetal, an alicyclic ketone, a bridged compound and a lactol." +71627274,"Tetracenomycin D3(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-)." +54692812,"(2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid is a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid having (2Z,4E)-configuration about the C=C double bonds. It is a conjugate acid of a (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)." +91848902,Alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Galp is a trisaccharide consisting of two alpha-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp and an alpha-D-Glcp-(1->3)-alpha-D-Galp. +135926598,Molybdopterin adenine dinucleotide is a molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage. It is a conjugate acid of a molybdopterin adenine dinucleotide(3-). +102515184,"4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol is a 3beta-sterol that is 5alpha-ergosta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a 3beta-hydroxy steroid, a Delta(7)-sterol, a member of phytosterols and a 4alpha-formyl steroid. It derives from a 4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol. It derives from a hydride of an ergostane." +86289901,"Ibho#24 is an omega-hydroxy fatty acid ascaroside that is bhos#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#24 and a (3R)-3,14-dihydroxymyristic acid." +4097103,"5-carboxy-X-rhodamine is an X-rhodamine compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium." +3810823,N-tetradecanoyltaurine is a fatty acid-taurine conjugate derived from tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyltaurine(1-). +53262746,"Protubonine B is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of acetamides, a dipeptide, an organic heterotetracyclic compound and an acetate ester. It derives from a protubonine A." +72391,"Anolignan A is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of benzodioxoles and a member of resorcinols." +29182137,"1-(3'-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}[1,1'-biphenyl]-3-yl)ethan-1-one is a member of the class of pyrazoles 1-[2-(morpholin-4-yl)ethyl]pyrazole carrying an additional 3'-acetyl-1,1'-biphenyl-3-yl group at position 3. An antagonist at LRH-1. It has a role as a LRH-1 antagonist. It is a member of pyrazoles, a member of morpholines, a methyl ketone, a ring assembly and an aromatic ketone." +40468138,(3S)-3-hydroxy-D-aspartate(1-) is a D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3S)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-L-aspartate(1-). +50909887,Butoconazole(1+) is the cation resulting from the protonation of the imidazole group of butaconazole. It is a conjugate acid of a butoconazole. +2725071,"(S)-2,5,5-trimethylthiazolidine-4-carboxylic acid is a trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. It is a member of thiazolidines and a monocarboxylic acid. It derives from a penicillanic acid." +16741255,"7-chloro-D-tryptophan is a 7-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a 7-chlorotryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 7-chloro-L-tryptophan." +20848943,"3beta,7alpha-dihydroxy-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid." +10639,"Physcion is a dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. It has a role as an apoptosis inducer, an antineoplastic agent, a hepatoprotective agent, an anti-inflammatory agent, an antibacterial agent, an antifungal agent and a metabolite. It derives from a 2-methylanthraquinone." +9800166,Beta-D-Galp-(1->4)-D-GlcpNAc is a disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is a glucosamine oligosaccharide and a member of lactosamines. +573718,2-(2-ethoxy-1-methoxyethyl)furan is a member of the class of furans that is furan substituted by a 2-ethoxy-1-methoxyethyl group at position 2. It has a role as a metabolite. +443967,"Betamethasone acetate is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone." +76956986,(S)-haloxyfop-sodium is a sodium salt resulting from the formal reaction of (S)-haloxyfop with 1 mol eq. of sodium hydride. The agrochemical herbicide haloxyfop-sodium is an equimolar mixture of (S)-haloxyfop-sodium and its enantiomer. It is an enantiomer of a haloxyfop-P-sodium. +16722161,"2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of a 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-)." +56602466,"3beta,7beta-dihydroxy-22(29)-hopene is a hopanoid that is hop-22(29)-ene substituted by beta-hydroxy groups at positions 3 and 7. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid." +6426709,L-prolylglycine is a dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. It is a tautomer of a L-prolinylglycine zwitterion. +76116,"Cyclo(L-phenylalanyl-L-phenylalanyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl groups (the 3S,6S-diastereomer)." +92136190,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide (octadecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide." +86289709,Ascr#38 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (20R)-20-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (20R)-20-hydroxyhenicosanoic acid. It is a conjugate acid of an ascr#38(1-). +70678683,"GammaGluCys(IAN) is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a dipeptide. It derives from a gamma-glutamylcysteine and an indole-3-acetonitrile." +7057961,3-mercaptopropionate is a fatty acid anion 3:0 that is the conjugate base of 3-mercaptopropanoic acid. It has a role as an algal metabolite. It is a conjugate base of a 3-mercaptopropanoic acid. +9548625,Glucocleomin(1-) is a hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain. It derives from a 2-methylbutylglucosinolate. It is a conjugate base of a glucocleomin. +122136,"Dopamine 3-O-sulfate is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a member of phenols, a primary amino compound and an aryl sulfate. It derives from a dopamine. It is a tautomer of a dopamine 3-O-sulfate zwitterion." +20768756,"Glycerol 1,2-cyclic phosphate(1-) is conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3. It is a conjugate base of a glycerol 1,2-cyclic phosphate." +68578,"4-methoxy-17beta-estradiol is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol." +9543890,"1-oleoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +71464613,"Asn-Leu-Asp-Asp is a tetrapeptide composed of L-asparagine, L-leucine and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-aspartic acid." +53262384,"6-{3-[(progesterone-4-yl)thiopropionyl]amino}hexanoic acid is a steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone." +86289749,"Cyclic 2,3-bisphospho-D-glycerate(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate and carboxy groups of cyclic 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate acid of a cyclic 2,3-bisphospho-D-glyceric acid." +39948455,2-methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles. +67643,Heptafluorobutyric anhydride is an acyclic carboxylic anhydride that is perfluorinated butyric anhydride. It is used as a derivatising reagent for gas chromatographic analyses. It has a role as a chromatographic reagent. It is an organofluorine compound and an acyclic carboxylic anhydride. It derives from a butyric acid. +24832040,"Oxythiamine(1+) pyrophosphate is a 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate It is a 1,3-thiazolium cation and a thiamine phosphate." +60933,"Cidofovir dihydrate is the dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug and an antineoplastic agent. It contains a member of cidofovir anhydrous." +136715,7-tridecanol is a secondary alcohol that s tridecane substituted by a hydroxy group at position 7. It has a role as a plant metabolite. It derives from a hydride of a tridecane. +5351516,"Ergosterol peroxide is an ergostanoid that is ergosta-6,22-dien-3-ol with a peroxy group between positions 5 and 8 (the 3beta,5alpha,8alpha,22E stereoisomer). Isolated from Ganoderma lucidum and Cordyceps sinensis, it exhibits antimycobacterial, trypanocidal and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent, an antimycobacterial drug and a trypanocidal drug. It is an organic peroxide, an ergostanoid, a 3beta-sterol and a member of phytosterols. It derives from an ergosterol." +21879740,2-methylene-3-methylsuccinate(2-) is the dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3. It is a conjugate base of a 2-methylene-3-methylsuccinic acid. +131801227,Phosphomycoketide C32 is a C32 phosphomycoketide in which all five stereocentres have S-configuration. It derives from a C32 mycoketide. It is a conjugate acid of a phosphomycoketide C32(2-). +441706,"Ajaconine is a diterpenoid, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ether, a primary alcohol, a secondary alcohol and an olefinic compound. It has a role as a plant metabolite. It derives from a hydride of an atidane." +126456458,Anaerobilin dizwitterion is an iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3. It is a tautomer of an anaerobilin. +17753927,N-carboxy-L-methionine is a non-proteinogenic L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N-carboxy-L-methionine(2-). +121232673,"N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid." +46926227,2-oxepin-2(3H)-ylideneacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of a 2-oxepin-2(3H)-ylideneacetyl-CoA(4-). +4739928,2-iodobenzoate is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid. +86289783,"Oscr#23 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-14-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-14-hydroxytetradec-2-enoic acid. It is a conjugate acid of an oscr#23(1-)." +5281801,"Orobol is a member of the class of 7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as an anti-inflammatory agent, a radical scavenger, a plant metabolite and a fungal metabolite. It derives from an isoflavone." +23724727,(R)-2-hydroperoxy-alpha-linolenic acid is a hydroperoxy fatty acid that is alpha-linolenic acid having a single hydroperoxy substituent located at the 2R-position. It is a hydroperoxyoctadecatrienoic acid and a (2R)-hydroperoxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroperoxy-alpha-linolenate. +19877,"3,4-dichlorocatechol is a dichlorocatechol that is catechol in which the hydrogens at positions 3 and 4 are replaced by chlorines. It has a role as a bacterial xenobiotic metabolite." +44176397,Ergosteryl 3-beta-D-glucoside is the ergosterol analogue of a sterol 3-beta-D-glucoside. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from an ergosterol. +70679018,Cob(II)yrinic acid c monoamide is a cobalt corrinoid obtained via amidation of the carboxy group at position c of cob(II)yrinic acid. It derives from a cob(II)yrinic acid. It is a conjugate acid of a cob(II)yrinate c monoamide(5-). +54683155,"Sch 210972 is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes." +179521,"Aurasperone C is a dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger It has a role as an Aspergillus metabolite and a marine metabolite. It is an aromatic ether, an aromatic ketone, a biaryl, a cyclic hemiketal, a cyclic ketone, a naphtho-gamma-pyrone and a polyphenol." +22402377,2-sulfinoacetaldehyde(1-) is an organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. It is a conjugate base of a sulfinoacetaldehyde. +129320460,"Coelimycin P1 is an organosulfur heterocyclic compound that is 1,5-oxathiocane which has been substituted at the 2-pro-R, 3, 6, and 8 positions by oxo, acetamido, 5,6-dihydropyridin-2(1H)-ylidene, and (2E)-but-2-enoyl groups, respectively, and which has been dehydrogenated to introduce a double bond at the 7-8 position. It was isolated from Streptomyces coelicolor M145 after genetically engineered increase of the metabolic flux and is the product of a polyketide biosynthetic gene cluster. It has a role as a bacterial metabolite. It is a lactone, an enone, a member of acetamides, a dihydropyridine, an organosulfur heterocyclic compound and an enamine. It derives from a hydride of a 1,5-oxathiocane." +10090416,"Licoarylcoumarin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a 2-methylbut-3-en-2yl group at position 8 and a 2,4-dihydroxyphenyl group at position 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of coumarins, a member of resorcinols and an aromatic ether. It derives from a coumarin." +25245372,"3-nonaprenyl-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-nonaprenyl-4,5-dihydroxybenzoate." +9543037,(S)-3-hydroxybutanoyl-CoA is a 3-hydroxybutanoyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxybutyric acid. It is a conjugate acid of a (S)-3-hydroxybutanoyl-CoA(4-). +3823,"1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is an ether, a member of imidazoles, a N-arylpiperazine, a dioxolane, a dichlorobenzene and a N-acylpiperazine." +11588811,"VPC 23019 is a secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has a role as a sphingosine-1-phosphate receptor 3 antagonist and a sphingosine-1-phosphate receptor 1 antagonist. It is a D-serine derivative, a secondary carboxamide, an organic phosphate, a phosphoric ester and an aromatic amide. It derives from an O-phospho-D-serine." +86290065,"5-(dihydroxymethyl)-2-furoate is a furancarboxylate that is the conjugate base of 5-(dihydroxymethyl)-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-(dihydroxymethyl)-2-furoic acid." +129626807,"2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a prostanoid. It derives from a prostaglandin E2." +408829,"Ponceau S (acid form) is an arenesulfonic acid that is 3-hydroxynaphthalene-2,7-disulfonic acid carrying a {2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl group at position 4. The tetrasodium salt is the biological stain 'Ponceau S'. It has a role as a histological dye and a fluorochrome. It is an arenesulfonic acid, a member of azobenzenes, a bis(azo) compound and a member of naphthols. It is a conjugate acid of a Ponceau S(4-)." +656883,4-hydroxymethylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position. It derives from a salicylic acid. +10475714,"Samaderine E is a quassinoid isolated from Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a secondary alcohol, a quassinoid, an organic heteropentacyclic compound, a delta-lactone, an enone, a cyclic ether, a tetrol, a tertiary alcohol and a secondary alpha-hydroxy ketone." +6474295,"Pinocembrin chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 4' and 6' respectively. It has a role as a plant metabolite and an antifungal agent. It derives from a trans-chalcone." +154417,(S)-atropine is an atropine with a 2S-configuration. It derives from a (S)-tropic acid. It is a conjugate base of a (S)-atropinium. +71464517,"Ala-Leu-Leu-Asp is a tetrapeptide composed of L-alanine, two L-leucine units, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-aspartic acid." +7012,2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid. +7419,3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-aminobenzoate. +25244990,"5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-) is dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate." +8158,"Nonanoic acid is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane." +439714,(S)-(+)-allantoin is an optically active form of allantoin having (S)-(+)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (R)-(-)-allantoin. +363218,"Ustilaginoidin A is a binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one. It has a role as an Aspergillus metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a binaphthopyran. It is a conjugate acid of an ustilaginoidin A(2-)." +69828,Cyclopropylamine is a primary aliphatic amine that consists of cyclopropane bearing a single amino substituent. It has a role as a mouse metabolite. +86289371,"Glucose 6-monomycolate (C80) is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose." +25243936,4-guanidiniumylbutanamide(1+) is a guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 4-guanidinobutanamide. +71312729,"Beta-D-Galp-(1->4)-D-GalpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative." +824,2-aminopentanoic acid is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. It derives from a valeric acid. +443902,"2-hydroxy-2,3-dihydrogenistein is a hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. It derives from a genistein. It is a conjugate acid of a 2-hydroxy-2,3-dihydrogenistein-7-olate." +91825570,Alpha-Neup5Ac-(2->3)-alpha-D-GalpNAc is an amino disaccharide comprised of an N-acetyl-alpha-neuraminyl residue linked (2->3) to N-acetyl-alpha-D-galactosamine It has a role as an epitope. +5281254,Hispidol is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6 and 4' respectively. It has a role as a plant metabolite. It derives from an aurone. +446973,"(S)-butane-1,3-diol is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol. It derives from a hydride of a butane." +5364079,"Cymoxanil is a member of the class of ureas that is urea in which the two nitrogen atoms are substituted by an ethyl group and a 2-cyano-2-(methoxyimino)acetyl group respectively. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of ureas, a nitrile, an oxime O-ether and an aliphatic nitrogen antifungal agent." +61229,"Vanillin acetate is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillin." +136273294,"5'-GCAG-3' is a single-stranded DNA oligonucleotide comprised of one deoxycytidine, one deoxyadenosine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence GCAG." +10663,"Omega-carboxyacyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of any alpha,omega-dicarboxylic acid. It derives from an alpha,omega-dicarboxylic acid. It is a conjugate acid of an omega-carboxyacyl-CoA(5-)." +20843363,2-methylbutylglucosinolate is an alkylglucosinolate that is the conjugate base of 2-methylbutylglucosinolic acid. It is a conjugate base of a 2-methylbutylglucosinolic acid. +121596248,"Prostaglandin G3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin G3." +87681,Hydrazinium(1+) is a nitrogen hydride. It is a conjugate base of a hydrazinium(2+). It is a conjugate acid of a hydrazine. +51351728,Beta-L-Ara4N-(KDO)2-lipid IVA is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying group. It is a conjugate acid of a beta-L-Ara4N-(KDO)2-lipid IVA(4-). +160921,"Nevadensin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone." +6011,"Metholone is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid. It has a role as an anabolic agent and an antineoplastic agent." +11410727,(R)-methyl phenyl sulfoxide is a (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is an enantiomer of a (S)-methyl phenyl sulfoxide. +439988,3-phospho-D-erythronic acid is a phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. It derives from a D-erythronic acid. +132472350,"16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid." +657180,"Leuprolide acetate is an acetate salt obtained by combining the nonapeptide leuprolide with acetic acid. A long lasting GnRH analog, LH-Rh agonist. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist. It contains a leuprolide." +5364495,(Z)-hexadec-11-enal is a hexadecenal containing a double bond at position 11 (the cis-stereoisomer). Major pheromone component detected in the whole-animal male Helicoverpa zea antennal preparations It has a role as a pheromone and an epitope. +137333846,"4alpha-formyl-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a pentacyclic triterpenoid. It derives from a 9beta-9,19-cyclolanost-24-ene-3beta,28-diol." +117964,Dextrobupivacaine hydrochloride (anhydrous) is the monohydrochloride salt of dextrobupivacaine. It contains a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine hydrochloride (anhydrous). +139600836,"N-[(2S,3R,4E)-1-{[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosyl-(2->3)-[beta-D-galactosyl-(1->3)-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. It derives from a ganglioside GM1." +72193645,"(+)-gallocatechin-(4beta->8)-(+)-catechin is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin." +44140588,"Yakima yellow phosphoramidite is a fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein. It has a role as a fluorochrome. It is a xanthene dye, a phosphoramidite and a pivalate ester. It derives from a fluorescein." +50899854,"7-nor-ergosterolide is a steroid lactone that is a derivative of ergostanoid, isolated from the culture extract of Aspergillus ochraceus. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a steroid lactone and a 3beta-hydroxy steroid." +91666382,CDP-1-stearoyl-2-oleoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-). +51351669,"3-(2-chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position. It is an organochlorine compound and a butan-4-olide." +119794,"Ethyl 3-methylbutyl butanedioate is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid." +10746736,"Tsugarioside C is a triterpenoid saponin that is (23Z)-24-methyllanosta-8,23,25-trien-21-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity against several different cancer cell lines. It has a role as an antineoplastic agent and a fungal metabolite. It is a triterpenoid saponin, an acetate ester and a monosaccharide derivative. It derives from a hydride of a lanostane." +25203144,"(2R)-3-(3,4-dihydroxyphenyl)lactate is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of (2R)-3-(3,4-dihydroxyphenyl)lactic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy monocarboxylic acid anion and a 3-(3,4-dihydroxyphenyl)lactate. It is a conjugate base of a (2R)-3-(3,4-dihydroxyphenyl)lactic acid." +83831,Biotin amide is a monocarboxylic acid amide derived from biotin. It has a role as a human metabolite. It is a monocarboxylic acid amide and a member of biotins. It derives from a biotin. +129626683,"(5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a leukotriene anion." +91825608,Cobalt(II)-factor IV(6-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV. +153909,"Tribenuron methyl is the methyl ester of tribenuron. It has a role as a herbicide. It is a methoxy-1,3,5-triazine, a N-sulfonylurea and a methyl ester. It derives from a tribenuron." +25271692,(S)-orciprenaline(1+) is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+). +101306810,"Dihydrofukinolide is a sesquiterpene lactone that is (3R,3a'R)-decahydrospiro[furan-3,2'-indene] carrying an oxo, methylene, acetoxy, [(2S)-2-methylbutanoyl]oxy, methyl and methyl groups at positions 2, 4, 3', 4', 7' and 7a', respectively. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a sesquiterpene lactone and an oxaspiro compound." +11331595,"Procyanidin B3 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3." +92430,"Silafluofen is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-ethoxyphenyl group, while the other is replaced by a 3-(4-fluoro-3-phenoxyphenyl)propyl group. It is an insecticide used to control soil-borne insects. It has a role as a pyrethroid ether insecticide. It is an organofluorine compound, an organosilicon compound and an aromatic ether. It derives from a 4-(trimethylsilyl)phenol." +21359,"S-prenyl-L-cysteine is a prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is a prenylcysteine, a L-cysteine thioether and a S-hydrocarbyl-L-cysteine. It is a tautomer of a S-prenyl-L-cysteine zwitterion." +421610,"GANT61 is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has a role as a Hedgehog signaling pathway inhibitor, a glioma-associated oncogene inhibitor, an antineoplastic agent and an apoptosis inducer. It is a tertiary amino compound, a member of pyridines, a substituted aniline and an aminal." +10493930,"Methyl 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranoside is an N-acyl-hexosamine that is the methyl alpha-glycoside of the terminal moiety, and presumed antigenic determinant, of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It has a role as an epitope. It is a N-acyl-hexosamine and a methyl mannoside. It derives from an alpha-D-mannose." +45266665,"3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA." +54723877,"3,4-dihydroxyphthalate(2-) is dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3. It derives from a phthalate(2-). It is a conjugate base of a 3,4-dihydroxyphthalic acid." +7058174,S-methylcysteine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-methylcysteine; major species at pH 7.3. It is a tautomer of a S-methylcysteine. +93341,"Diclomezine is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a dichlorobenzene and a pyridazinone." +25203075,2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion is a dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine. +10393120,"6-hydroxymanzamine A is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A." +52921587,"N(6)-(L-homocysteinyl)-L-lysyl-L-leucine is a tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine." +5281608,"Chrysosplenetin is a tetramethoxyflavone that is the 3,6,7,3'-tetramethyl ether derivative of quercetagetin. It has a role as an antiviral agent and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a quercetagetin." +136093825,"4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methylamino]but-2-enoic acid is a monocarboxylic acid that is but-2-enoic acid in which one of the hydrogens at position 4 is substituted by a [(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino moiety. It is a member of 1,3-oxazoles, a monocarboxylic acid and an enamine." +2216,"Apraclonidine is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug, a beta-adrenergic agonist and a diagnostic agent. It is a member of imidazolines, a dichlorobenzene and a member of guanidines. It is a conjugate base of an apraclonidine(1+)." +50900600,"(+)-(1R)-1,12-dihydroxy-20-norabieta-5(10),8,11,13-tetraene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols and a tricyclic diterpenoid." +91820425,"3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid is a tetrahydro-4-hydroxyphenylpyruvic acid with (1R,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate." +5459840,"20-hydroxyecdysone is an ecdysteroid that is ecdysone substituted by a hydroxy group at position 20. It has a role as a plant metabolite and an animal metabolite. It is a 20-hydroxy steroid, an ecdysteroid, a 14alpha-hydroxy steroid, a 3beta-sterol, a 2beta-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid and a phytoecdysteroid. It derives from an ecdysone." +135887848,5-hydroxythiophene-2-carbonyl-CoA(5-) is pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety. It is a conjugate base of a 5-hydroxythiophene-2-carbonyl-CoA. +129626741,(-)-kolavenyl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol It has a role as a plant metabolite. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (-)-kolavenyl diphosphate(3-). It is an enantiomer of a (+)-kolavenyl diphosphate. +71581056,O-ureido-D-serine zwitterion is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of O-ureido-D-serine. It is a tautomer of an O-ureido-D-serine. +70698354,"2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-) is an anionic phospholipid that is the conjugate base of 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine." +38033,"2,3',5-trichlorobiphenyl is a trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group. It is a trichlorobiphenyl, a dichlorobenzene and a member of monochlorobenzenes." +70678548,Adenosylcobinamide is a cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a cobinamide. +52921885,"13,14-dihydro-15-oxolipoxin A4 is a C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has a role as a human metabolite. It is an oxo fatty acid, a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 13,14-dihydro-15-oxolipoxin A4(1-)." +86289260,1-arachidonoylglycerone 3-phosphate(2-) is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-arachidonoylglycerone 3-phosphate. +44583772,"Hyponine E is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a 2-furoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid." +101018698,"Wilfordinine B is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +5281523,"Juvenile hormone III is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid. Juvenile hormone III is found in most insect species. It is an epoxide, an enoate ester, a fatty acid methyl ester and a juvenile hormone." +70788999,Phe(4-NO2)-Gln is a dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. It has a role as an epitope. +16722162,"2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) is an ADA. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-)." +5029,"Rabeprazole is a member of benzimidazoles, a sulfoxide and a member of pyridines. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It is a conjugate acid of a rabeprazole(1-)." +91828302,"(3S,7Z)-3-hydroxyhexadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,7Z)-3-hydroxyhexadecenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-)." +91826530,1-undecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are undecanoyl and tridecanoyl respectively. It derives from an undecanoic acid and a tridecanoic acid. +121596237,N(5)-acetylornithine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(5)-acetylornithine; major species at pH 7.3. It is a tautomer of a N(5)-acetylornithine. +129011081,15(S)-HPETE 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of 15(S)-HPETE with the 2-hydroxy group of glycerol. It is a 2-monoglyceride and a lipid hydroperoxide. It derives from a 15(S)-HPETE. +90659844,"Ethyl (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoic acid with the hydroxy group of ethanol." +9547089,"1,2-dilauroyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as lauroyl (dodecanoyl). It is a 3-sn-phosphatidyl-L-serine and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-)." +193787,Hydroxypyruvaldehyde phosphate is a 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position. It is a conjugate acid of a hydroxypyruvaldehyde phosphate(2-). +3131603,4-(2-methylpiperidin-1-yl)quinazoline is a member of the class of quinazolines that is quinazoline which is substituted by a 2-methylpiperidin-1-yl group at position 4. It is a member of quinazolines and a member of piperidines. +44583935,"Sinularolide C is a cembrane diterpenoid that is an epimer of sinularolide B at C-3. Isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle, a primary alcohol and a secondary alcohol." +6782,"Diisobutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from an isobutanol." +132472340,"(4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate is an oxodocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid." +44176384,"Alpha,alpha'-trehalose 6,6'-bismycolate is a trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate." +9875677,"Methyl blue is an organic sodium salt that is the trisodium salt of 4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has a role as a histological dye and a fluorochrome. It contains a methyl blue(2-)." +18795569,Phenyl sulfate is a phenyl sulfate oxoanion resulting from the removal of a proton from the hydrogen sulfate group of phenyl hydrogen sulfate. Major structure at pH 7.3 It is a conjugate base of a phenyl hydrogen sulfate. +53484026,"Caerulomycin H is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, an aldoxime and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine." +165026,"7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and (naphthalen-1-yl)diazenylsubstituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'acid red 44'. It is an azo compound, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate." +11006,"Hexadecane is a straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. It has a role as a plant metabolite, a volatile oil component and a non-polar solvent." +5289496,Trans-aconitate(3-) is an aconitate(3-) that is the conjugate base of trans-aconitic acid. It has a role as a fundamental metabolite. It is a conjugate base of a trans-aconitic acid. +91825689,"Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked (1->3), (1->4) and (1->3) respectively, with an alpha-L-fucose residue linked (1->2) to the galactose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +18996,"3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate is a member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group. It is a member of piperidines, a tertiary amino compound, a benzoate ester and a dichlorobenzene. It derives from a 3,4-dichlorobenzoic acid." +23872092,"Sydowinin A is a member of the class of xanthones that is methyl 9-oxo-9H-xanthene-1-carboxylate substituted by a hydroxy group at position 8 and a hydroxymethyl group at position 6. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols." +104,"5-oxo-4,5-dihydro-2-furylacetic acid is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-oxo-4,5-dihydro-2-furylacetate." +52921614,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Manp is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a mannopyranose by a (1->6)-linkage." +70346,"1,3-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion." +442138,"Absinthin is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as a plant metabolite and an anti-inflammatory agent. It is a sesquiterpene lactone, a triterpenoid and an organic heteroheptacyclic compound." +53321658,"D-galactaro-1,5-lactone is an aldarolactone formed via intramolecular cyclocondensation of galactaric acid. It has a role as a bacterial xenobiotic metabolite. It is an aldarolactone and a carbohydrate acid. It derives from a galactaric acid. It is a conjugate acid of a D-galactaro-1,5-lactone(1-)." +42948,"2,2',4,4',5,5'-hexabromobiphenyl is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It has a role as a flame retardant." +5497163,Triolein is a triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an oleic acid. +122198254,"(4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid is a docosanoid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate." +91845301,"Alpha-D-Manp-(1->4)-alpha-D-GlcpNAc-(1->4)-alpha-D-GlcNAc is an amino trisaccharide consisting of an alpha-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide." +13883,"Fenadiazole is a biaryl that is phenol which is substituted at position 2 by a 1,3,4-oxadiazol-2-yl group. Formerly used as a hypnotic drug. It has a role as a sedative. It is a member of 1,3,4-oxadiazoles, a member of phenols and a biaryl." +11787533,"1-pentadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as pentadecanoyl and octadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from a pentadecanoic acid and an octadecanoic acid." +86583360,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z)) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:1(15Z)). It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid. +25246084,(R)-2-hydroxybutanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxybutanoic acid It is a conjugate base of a (R)-2-hydroxybutanoyl-CoA(4-). +1615,"3,4-methylenedioxymethamphetamine is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. It has a role as a neurotoxin. It is a member of amphetamines and a member of benzodioxoles." +6025306,"3-(2,3-dimethoxyphenyl)-1-(9-methyl-2-phenyl-9H-imidazo[1,2-a]benzimidazol-3-yl)prop-2-en-1-one is an organic heterotricyclic compound that is 9H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 9 by phenyl, 2,3-dimethoxycinnamoyl, and methyl groups, respectively. It is a potent activator of osteoblast differentiation. It has a role as an osteogenesis regulator. It is a benzenoid aromatic compound, an organic heterotricyclic compound and an aromatic ether." +101018699,"Wilfordinine C is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +91862277,"Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->4)]-beta-D-Manp is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide." +44584441,"Benthophoenin is a member of the class of phenazines that is 5,10-dihydrophenazine-1-carboxylic acid substituted by benzoyl groups at positions 3 and 7 and a geranyl moiety at position 5. It is isolated from the mycelium of Streptomyces prunicolor and acts as a free radical scavenger. It has a role as a metabolite and a radical scavenger. It is a member of phenazines, a dioxo monocarboxylic acid, a diketone and an aromatic ketone." +1549007,"Terbinafine(1+) is an organic cation that is the conjugate acid of terbinafine, obtained by protonation of the amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a terbinafine." +132497765,6-sulfo-beta-D-quinovose is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-beta-D-quinovose(1-). +11492,M-tyramine is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has a role as a human urinary metabolite and a neurotransmitter. It is a member of tyramines and a primary amino compound. It is a conjugate base of a m-tyraminium. +24755349,"Eucalyptal A is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol." +124202360,N-acetyl-L-methionyl-L-glutamine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-glutamine. It is a dipeptide and an acetamide. +71434670,"Cladofulvin is a bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has a role as a biological pigment and a fungal metabolite. It is a trihydroxyanthraquinone, a polyphenol and a member of bianthracenes. It derives from a nataloe-emodin. It is a conjugate acid of a cladofulvin(2-)." +440304,N-[(R)-4-phosphopantothenoyl]-L-cysteine is the N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a phosphonic acid and a N-[(R)-pantothenoyl]-L-cysteine. It is a conjugate acid of a N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-). +70094729,Alpha-L-idofuranose is an L-idofuranose that has alpha configuration at the carbon bearing the anomeric hydroxy group. It is an enantiomer of an alpha-D-idofuranose. +70848,"2,2':6',2''-terpyridine is a tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has a role as a chelator." +86289496,"1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine." +16132283,"Glucagon is a 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence." +72715784,"Alpha-N-(9-beta-D-ribofuranosylpurin-6-yl)glycinamide is a glycine derivative that is glycinamide in which one of the amino hydrogens is replaced by a 9-beta-D-ribofuranosylpurin-6-yl group. It is a nucleoside analogue, a glycine derivative and an amino acid amide. It derives from an adenosine." +45480614,"Alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp is a tetrasaccharide consisting of alpha-D-abequose, alpha-D-mannose, alpha-L-rhamnose and alpha-D-galactose residues linked sequentially (1->3), (1->4) and (1->3); epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope." +25246329,"Dichlorochromopyrrolic acid is a pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions. It is a pyrroledicarboxylic acid and a chloroindole. It is a conjugate acid of a dichlorochromopyrrolate." +25244051,All-trans-pentaprenyl diphosphate(3-) is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-pentaprenyl diphosphate. +11415512,N-(2-oxindole-3-acetyl)-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid. +83967,"S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate." +474303,"Semicochliodinol B is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, an epidermal growth factor receptor antagonist and a HIV protease inhibitor. It is a bisindole alkaloid and a member of dihydroxy-1,4-benzoquinones." +24779341,"1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:6 in which the alkyl and the acyl groups at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-40:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +91861066,"Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp is a mannotetrose comprising beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and a beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp." +56959,"N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide is an aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline. It is a monocarboxylic acid amide, an aromatic amide, a N-alkylpiperazine, a secondary alcohol and a monomethoxybenzene." +11829053,"Wilfornine A is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +44260127,N-lignoceroylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 42:1 and a sphingomyelin d18:1. It derives from a tetracosanoic acid. +656612,"Transfluthrin is a carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a member of cyclopropanes, an organochlorine compound and an organofluorine compound. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid." +91851302,2-acetamido-2-deoxy-alpha-D-Galp-(1->3)-2-acetamido-2-deoxy-D-Gal-OH is a glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-galactopyranosyl derivative. It derives from a N-acetyl-D-galactosaminitol and a N-acetyl-alpha-D-galactosamine. +53442599,N-tetracosanoyltaurine is a fatty acid-taurine conjugate derived from tetracosanoic acid. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoyltaurine(1-). +56927716,DTDP-3-dehydro-6-deoxy-alpha-D-galactose is a dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-). +20803,"Guinee green B is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a food dye but is now no longer approved. It has a role as a fluorochrome, a food colouring and a histological dye. It contains a Guinee green B(1-)." +6992590,(S)-2-aminopropan-1-ol(1+) is an ammonium ion resulting from the protonation of the amino group of (S)-2-aminopropan-1-ol. The major species at pH 7.3 according to Marvin ver. 6.2.0. It is a conjugate acid of a (S)-2-aminopropan-1-ol. +53871978,"Alpha-D-glucopyranosyl alpha-D-galactopyranoside is a glycosyl glycoside that is alpha-D-galactopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is a glycosyl glycoside, an alpha-D-glucoside and an alpha-D-galactoside." +3081374,"Flavan-3,3',4,4',5,5',7-heptol is a flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a member of catechols, a glycol, a member of resorcinols, a secondary alcohol and a polyphenol." +22566435,"6-ketopiperidine-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of 6-ketopiperidine-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-ketopiperidine-2-carboxylic acid." +234,Arsenic acid is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an arsenate(1-) and an arsenate ion. +132472304,1-oleoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol is a phosphatidylglycerol (18:1/16:1) in which the 1- and 2-acyl groups are specified as oleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:1/16:1) and a L-alpha-phosphatidylglycerol. +139036270,L-Orn-D-Glu is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-glutamic acid. +25202535,"6,6-kestotetraose is a linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. It derives from a sucrose." +42639971,"Dianversicoside C is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a gypsogenic acid. It derives from a hydride of an oleanane." +90659806,Beta-D-glucosyl-(1<->1')-N-eicosanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It is a beta-D-glucosyl-(1<->1')-N-acylsphinganine and a secondary carboxamide. It derives from an icosanoic acid. +5053503,Etidronic acid(2-) is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is a conjugate base of an etidronic acid. +102387950,"Aigialone is a furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by hydroxy groups at positions 4 and 5, methyl groups at positions 2 and 5, and a heptyl group at position 6 (the 2R,4R,5S,6R stereoisomer). Isolated from the mangrove fungus Aigialus parvus BCC 5311 and from Phaeoacremonium sp., an endophytic fungus from Senna spectabilis. It has a role as a fungal metabolite and an antifungal agent. It is a furopyran, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal." +3017080,(acetamidomethyl)phosphonic acid is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from an (aminomethyl)phosphonic acid. It is a conjugate acid of an (acetamidomethyl)phosphonate(1-). +9918244,"Erythromycin B is an erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide B." +53355908,"Chrysogedone B is a pyridone that is pyridin-2(1H)-one substituted by a hydroxymethyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone, a secondary alcohol and a primary alcohol." +57582386,"Triclopyricarb is a carbamate ester that is the methyl ester of methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamic acid. A methoxycarbanilate fungicide used on rice and other crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a chloropyridine, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide." +86289390,Hydrogenobyrinate(4-) is a precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinate(6-). +11715738,"(2S)-2,6-dimethylheptyl hydrogen sulfate is the (S)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2S)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl hydrogen sulfate." +440758,Adenylyl selenate is the 5'-selenonooxyphosphate ester of adenosine. It has a role as a mouse metabolite. It contains a selenono group. It derives from an adenosine. +101465,22-ketocholesterol is a 3beta-sterol that is cholesterol carrying an oxo group at position 22. It has a role as an EC 1.14.15.6 cholesterol monooxygenase (side-chain-cleaving) inhibitor. It is a 3beta-sterol and a cholestanoid. +85888829,"2-O,3-dimethylflaviolin is a member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 2-O,3-dimethylflaviolin-7-olate." +71768172,"2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine." +23617374,NMN(-) is a nicotinamide mononucleotide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a NMN zwitterion. +46878411,CDP-ribitol(2-) is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a CDP-ribitol. +16219829,Lauryl palmitoleate is a wax ester obtained by the formal condensation of palmitoleic acid and lauryl (dodecyl) alcohol. It derives from a palmitoleic acid and a dodecan-1-ol. +134160297,L-lysyl levuloglandin E2 adduct is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). It contains a gamma-lactam ring. It derives from a levuglandin E2. +10325809,"Beta-ergocryptine is alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman." +6324668,"Tetrodotoxin is a quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. It has a role as a voltage-gated sodium channel blocker, a neurotoxin, a marine metabolite, an animal metabolite and a bacterial metabolite. It is a quinazoline alkaloid, an azatetracycloalkane and an oxatetracycloalkane." +139291709,"Methyl (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoate is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester." +15605952,"Manassantin A is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a member of oxolanes, a dimethoxybenzene and a secondary alcohol." +5974,Cetyltrimethylammonium bromide is the organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide. It has a role as a surfactant and a detergent. It is a quaternary ammonium salt and an organic bromide salt. It contains a cetyltrimethylammonium ion. +3440921,Triphosphate(5-) is a phosphorus oxoanion and a triphosphate ion. It has a role as a human metabolite. It is a conjugate base of a triphosphate(4-). +9945785,3-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 3-hydroxy group of quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid. +135398733,"4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol is a monohydroxy-1,3,5-triazine that is atrazine in which the chloro group has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a monohydroxy-1,3,5-triazine. It derives from an atrazine." +46878492,"Colestipol hydrochloride is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It contains a colestipol." +42628074,"(25R)-Delta(4)-dafachronic acid is a cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of a (25R)-Delta(4)-dafachronate." +11266327,"Vellosimine is an indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde. It has a role as a plant metabolite. It is an aldehyde, an organic heteropentacyclic compound and an indole alkaloid. It derives from a hydride of a sarpagan." +71581099,"(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA." +71581182,"(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA." +72715806,"Ac-Val-Chg-Arg-Tic-Phe-NH2 is a synthetic pentapeptide comprising N-acetyl-L-valine (Ac-Val), N-cyclohexylglycine (Chg), L-arginine (Arg), (2S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic)and L-phenylalaninamide (Phe-NH2) residues coupled in sequence." +70697765,"12-O-deacetyltrichilin H is a limonoid isolated from the ripe fruits of Melia azedarach. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a member of furans, an organic heterohexacyclic compound, a triol and a secondary alpha-hydroxy ketone." +10044788,"(-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin is a lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibts histamine release inhibitory activity. It has a role as a histamine antagonist and a plant metabolite. It is a member of benzodioxoles, a cyclic acetal, a lactol, a lignan and a secondary alcohol." +71464678,"Cys-Met-Thr-Tyr is a tetrapeptide composed of L-cysteine, L-methionine, L-threonine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-methionine, a L-threonine and a L-tyrosine." +44363362,Allyl diphosphate is an organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol. It derives from an allyl alcohol. +20848987,"7alpha-hydroxy-3-oxo-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid." +146170780,"8-(5-hydroxypentyl)-7-methyllumazine is a pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol." +56842543,"(R)-warfarin sodium is an organic sodium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin sodium." +165388,"5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid is a 1-(phosphoribosyl)imidazole, an imidazole-4-carboxylic acid and an aminoimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate and a 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-)." +134820109,5-aminoimidazol-3-ium ribonucleoside is an imidazolium ion resulting from the protonation of the 3-position of the imidazole moiety of 5-aminoimidazole ribonucleoside. The major species at pH 7.3. It is a conjugate acid of a 5-aminoimidazole ribonucleoside. +91895434,"Triptohypol F is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the leaves of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an ether, a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane." +25203713,N(4)-phosphonatoagmatine(1-) is conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N(4)-phosphoagmatine. +90659115,S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion is a sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3 It is a L-alpha-amino acid zwitterion and a sulfonium betaine. It is a conjugate base of a S-adenosyl-S-carboxymethyl-L-homocysteine. +60202647,"AMG-925 is an organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML). It has a role as an antineoplastic agent, an apoptosis inducer, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a secondary amino compound, a tertiary amino compound, a naphthyridine derivative, a primary alpha-hydroxy ketone and an organic heterotricyclic compound." +444920,Thymidine 3'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It is a conjugate acid of a thymidine 3'-monophosphate(2-). +51351815,Beta-D-Galf-(1->3)-alpha-D-Manp is a glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position. It has a role as an epitope. +70679183,N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +146026612,"Kermesate is a monocarboxylic acid that is the conjugate base of kermesic acid, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a kermesic acid." +71627156,"(6Z)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-hexadecenoic acid. It is a hexadecenoyl-CoA, a sapienoyl bioconjugate and an 11,12-saturated fatty acyl-CoA. It derives from a sapienic acid. It is a conjugate acid of a (6Z)-hexadecenoyl-CoA(4-)." +14855,4-chloro-2-methylphenol is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. It is a member of phenols and a member of monochlorobenzenes. It derives from an o-cresol. +11626384,"(R,S,S,S)-nebivolol hydrochloride is a hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It contains a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol hydrochloride." +5281243,"Lutein is a carotenol. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a (6'R)-beta,epsilon-carotene." +53355694,"(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and an acetate ester." +129011101,"2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)." +91666452,"(9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate." +3082729,"S-phospho-L-cysteine is a phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent. It is a phosphoamino acid, an organic thiophosphate and a S-substituted L-cysteine." +86289374,Luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-) is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate; major microspecies at pH 7.3 (according to Marvin 6.2.0.). It is a carbohydrate acid derivative anion and a tricarboxylic acid anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate. +5462259,(2S)-2-isopropyl-3-oxosuccinic acid is an oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group. It derives from a succinic acid. It is a conjugate acid of a (2S)-2-isopropyl-3-oxosuccinate(2-). +10283003,To-Pro-1 is a C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-1(2+). +56599866,"Rubiyunnanol C is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a tetrol, a cyclic terpene ketone and a pentacyclic triterpenoid." +15658379,"1,5-diamino-1H-imidazole-4-carbonitrile is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is an aminoimidazole, a nitrile and a primary amino compound." +53262281,(S)-ropivacaine hydrochloride hydrate is the monohydrate form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine hydrochloride (anhydrous). +71464522,"Ala-Met-Ser-Arg is a tetrapeptide composed of L-alanine, L-methionine, L-serine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-methionine, a L-serine and a L-arginine." +16061072,13(S)-HOTrE is the (13S)-stereoisomer of HOTrE. It has a role as a mouse metabolite. It is a conjugate acid of a 13(S)-HOTrE(1-). +6918296,"Dutasteride is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a member of (trifluoromethyl)benzenes and a delta-lactam. It derives from a hydride of a 5alpha-androstane." +24762916,"Catiguanin B is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12S stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound, a polyphenol, a methyl ester and a member of catechols." +23666110,"Liothyronine sodium is the sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action, liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma. It contains a 3,3',5-triiodo-L-thyroninate." +119058153,"5,10-dihydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1,6-dicarboxylate." +25243959,"5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide is conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid, a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-) and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid." +71296213,N-tetradecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as tetradecanoyl (myristoyl). It is a conjugate base of a N-tetradecanoylsphingosine 1-phosphate. +25245200,"4-ammoniobutanal is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 4-aminobutanal." +2724055,"3,6-diaminoacridine(1+) is an acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine. It is a conjugate base of a 3,6-diaminoacridine(2+). It is a conjugate acid of a 3,6-diaminoacridine." +10676233,"Diinsinin is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a beta-D-glucoside, a biflavonoid, a monosaccharide derivative and a hydroxyflavonoid." +6857538,D-cystine is the D-enantiomer of cystine. It has a role as an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is an enantiomer of a L-cystine. It is a tautomer of a D-cystine zwitterion. +93422,"Triazoxide is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a N-oxide, an organochlorine compound, a member of imidazoles and an imidazole fungicide." +3034794,Aldehydo-D-galactose 6-phosphate is the ring-opened aldehydo-form of D-galactose 6-phosphate. It has a role as a metabolite. It derives from an aldehydo-D-galactose. It is a conjugate acid of an aldehydo-D-galactose 6-phosphate(2-). +91819954,"[5-(aminomethyl)-3-furyl]methyl diphosphate is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a diphosphooxymethyl group. It has a role as a bacterial metabolite. It is a member of furans, an organic diphosphate and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-)." +86289863,1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and glutaryl respectively. It derives from a glutaric acid. It is a conjugate acid of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-). +72551561,"3,18-dihydroxyoctadecanoate is an omega-hydroxy fatty acid anion that is the conjugate base of 3,18-dihydroxyoctadecano (3,18-dihydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3,18-dihydroxyoctadecanoic acid." +86290152,"Dalcochinin-8'-O-beta-D-glucoside is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has a role as a plant metabolite. It is a beta-D-glucoside, an organic heteropentacyclic compound, an aromatic ether, a secondary alcohol, an oxacycle and an olefinic compound." +21606994,Alpha-D-GlcpNAc-(1->2)-beta-D-Glcp is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by a (1->2) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-alpha-D-glucosamine. +140523,"3-methylcytosine is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine." +135440050,"(S)-DNPA is a member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively. It is a polyketide, a naphthopyran, a member of phenols, an aromatic ketone, a cyclic ketone and a monocarboxylic acid." +72394,Lividomycin A is a member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has a role as a metabolite. It derives from a paromomycin and a lividomycin B. +72193763,"(3R,11Z)-3-hydroxyicosenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z)-3-hydroxyicosenoyl-CoA." +118796874,N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-) is a peptide anion obtained from N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine. Major structure at pH 7.3 It is a conjugate base of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine. +3293,"Ethoxyquin is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and an aromatic ether." +101301306,"Fonsecinone B is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone." +11966137,4-aminobutanoyl-CoA is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid. It derives from a butyryl-CoA and a gamma-aminobutyric acid. It is a conjugate acid of a 4-aminobutanoyl-CoA(3-). +439744,"3-iodo-L-tyrosine is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has a role as a human metabolite, an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a monoiodotyrosine. It is a tautomer of a 3-iodo-L-tyrosine zwitterion." +12675,Perfluoropentane is a fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and an ultrasound contrast agent. It is a fluoroalkane and a fluorocarbon. It derives from a hydride of a pentane. +91666334,"8-aza-7-deaza-cAMP is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the aza methine (C-H) group at positions 7 and 8 on the purine fragment are transposed. It is a nucleoside 3',5'-cyclic phosphate and a pyrazolopyrimidine." +45266558,Cis-tetradec-11-enoyl-CoA(4-) is tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a cis-tetradec-11-enoyl-CoA. +6444037,Cinnamoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. It derives from a coenzyme A. It is a conjugate acid of a cinnamoyl-CoA(4-). +135501934,N(2)-methylguanosine is guanosine with the hydrogen on the amine at position N-2 substituted with a methyl group. It has a role as a metabolite. +126456502,"20-hydroxyprostaglandin E1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E1(1-). It is a conjugate base of a 20-hydroxyprostaglandin E1." +5311211,"15-deoxy-Delta(12,14)-prostaglandin J2 is a prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has a role as a metabolite, an electrophilic reagent and an insulin-sensitizing drug. It derives from a prostaglandin J2. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J2(1-)." +24643,"Cobalt chloride hexahydrate is a hydrate of cobalt chloride containing cobalt (in +2 oxidation state), chloride and water moieties in the ratio 1:2:6. It has a role as an allergen. It contains a cobalt dichloride." +46173284,"(9Z,12Z)-hexadecadienoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-hexadecadienoyl-CoA." +221580,"Sandaracopimaric acid is a pimarane diterpenoid that is (1S,4aS,4bS,7R,10aS)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene carrying a carboxy group at position 1 and a vinyl group at position 7. It is a natural product found in several plant species. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monocarboxylic acid and a pimarane diterpenoid." +132282486,Oscr#33-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#33-CoA; major species at pH 7.3. It is a conjugate base of an oscr#33-CoA. +102515514,3-hydroxy-4-methyl-D-kynurenine zwitterion is zwitterionic form of 3-hydroxy-4-methyl-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-D-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl-L-kynurenine zwitterion. +135885220,DY-631(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome. +52950914,"Nigrasin D is an extended flavonoid that is the 2R*-diastereomer of nigrasin C. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol." +25271881,"(R,R)-asenapine(1+) is an organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-asenapine. It is an enantiomer of a (S,S)-asenapine(1+)." +54724344,"2,4-dihydroxyhept-2-enedioate is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is a conjugate base of a 2,4-dihydroxyhept-2-enedioic acid. It is a tautomer of a 4-hydroxy-2-oxoheptanedioate." +11966169,"3-oxolauroyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxolauric acid and a lauroyl-CoA. It is a conjugate acid of a 3-oxolauroyl-CoA(4-)." +738,Glutamine is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate. +5316525,7-demethylsuberosin is a hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata. It has a role as a plant metabolite. +31251,Ethyl nonanoate is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid. +131953085,Calcidiol 25-O-(beta-D-glucuronate) is a steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 25-O-(beta-D-glucuronide). +121225525,"[4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated capsular polysaccharide of Streptococcus suis serotype 2" +22211699,5alpha-pregan-20beta-ol-3-one is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is a 20-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-pregnane. +40488835,"(11Z,14Z,17Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z,17Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an all-cis-icosa-11,14,17-trienoic acid." +25245046,N(6)-(dimethylallyl)adenosine 5'-phosphate(2-) is dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-monophosphate. +5283205,"14,15-EET is an EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 14,15-EET(1-)." +500429,"7-oxohernangerine is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one substituted by a methylenedioxy group across positions 1 and 2, a methoxy group at position 11 and a hydroxy group at position 10. Isolated from Hernandia nymphaeifolia and Lindera chunii, it exhibits activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an oxacycle and an oxoaporphine alkaloid. It derives from an aporphine." +24779461,"1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is (9Z)-hexadecenoyl (palmitoleoyl). It has a role as a mouse metabolite and a human metabolite. It is a lysophosphatidylcholine 16:1, a 1-O-acyl-sn-glycero-3-phosphocholine and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid." +52952112,"7-deacetyl-7-benzoylgedunin is a limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, an epoxide, a member of furans, a pentacyclic triterpenoid, a limonoid and a benzoate ester. It derives from a gedunin." +5283167,"9(S)-HETE is a HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,7,11,14-tetraenoic acid." +49852294,Lidocaine hydrochloride is the anhydrous form of the hydrochloride salt of lidocaine. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine. +91856293,Beta-D-GlcpNAc-(1->6)-GalNAc-ol is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 6 of the galactitol moiety has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide and a beta-D-glucoside. +25203234,N-phosphonato-L-lombricine(2-) is an alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3. It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate base of a N-phospho-L-lombricine. +129626622,"11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-) is a trihydroxyicosatrienoate that is the conjugate base of 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid." +23726261,1-O-(alpha-D-galactopyranosyl)-N-tetradecanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a tetradecanoic acid. +91972246,2''-O-glutaryl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-glutaryl-D-ribofuranos-5-yl as the sugar component. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-glutaryl-ADP-D-ribose(3-). +4917,"Prochlorperazine is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine." +45266612,"Phytanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA. It has a role as a human metabolite. It is a multi-methyl-branched fatty acyl-CoA(4-), a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a phytanoyl-CoA." +56927934,"M-factor is a nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is an oligopeptide, a peptide pheromone and a methyl ester." +25273521,"(S)-tosufloxacin(1+) is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having S configuration. It is a conjugate acid of a (S)-tosufloxacin. It is an enantiomer of a (R)-tosufloxacin(1+)." +72193637,"(-)-epigallocatechin-(4beta->6)-(+)-catechin is a proanthocyanidin consisting of (-)-epigallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epigallocatechin and a (+)-catechin." +45480537,"4a,5-dihydroriboflavin is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is a tautomer of a 1,5-dihydroriboflavin." +132282538,"(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate is a docosanoid anion that is the conjugate base of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid." +10285297,PoPo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a PoPo-1(4+). +781,"Thiocyanic acid is a hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom. It has a role as an Escherichia coli metabolite. It is a hydracid, a one-carbon compound and an organosulfur compound. It is a conjugate acid of a thiocyanate. It is a tautomer of an isothiocyanic acid." +91858048,"Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)]-D-Glcp is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside." +16061087,"(5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid is an EpETE obtained by formal epoxidation of the 11,12-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate." +105671,"5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid is an arenesulfonic acid that is 5,6-dihydronaphthalene-2-sulfonic acid bearing hydroxyimino and oxo substituents at positions 5 and 6 respectively. The trisodium-iron(3+) salt is the biological stain 'naphthol green B'. It is an arenesulfonic acid, a ketoxime and a naphthalenone. It is a conjugate acid of a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate." +24873683,"Platensic acid is a polycyclic cage attached to a 2-carboxyethyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a monocarboxylic acid, a cyclic ether and a polycyclic cage." +6915777,"GM 193663 is a tetracyclic diterpenoid that is a semisynthetic analogue of sordadin. It has a tetracyclic diterpene glycoside structure. It has a role as an antifungal agent and a protein synthesis inhibitor. It is a glycoside, a monosaccharide derivative, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a sordarin." +86289648,"1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate." +84983,"6-bromo-2-naphthyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 6-bromo-2-naphthyl group. It has a role as a chromogenic compound. It is an organobromine compound, a member of naphthalenes and a beta-D-glucoside. It derives from a 6-bromo-2-naphthol." +129626726,2-hydroxyoctanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. It derives from an octanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyoctanoyl-CoA. +119245,"Dioscin is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has a role as a metabolite, an antifungal agent, an antiviral agent, an antineoplastic agent, an anti-inflammatory agent, a hepatoprotective agent, an apoptosis inducer and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a spirostanyl glycoside, a spiroketal, a hexacyclic triterpenoid and a trisaccharide derivative. It derives from a diosgenin. It derives from a hydride of a spirostan." +11267860,"Vieillardixanthone is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 5 and 6, a methoxy group at position 3 and a 3-methylbut-1-en-2-yl group at position 4. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a member of phenols and an aromatic ether. It derives from a xanthone." +71297330,"Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc is a high-mannose oligosaccharide consisting of alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is a high-mannose oligosaccharide, a glucosamine oligosaccharide and a polysaccharide derivative. It derives from a Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc." +469209,"16beta,17-dihydroxy-ent-kaurane-19-oic acid is a ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an ent-kaurane diterpenoid, a hydroxy monocarboxylic acid, a diol, a tertiary alcohol, a primary alcohol and a bridged compound." +440275,"(4-bromophenylsulfanyl)pyruvic acid is a 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position. It is a 2-oxo monocarboxylic acid, an aryl sulfide and an organobromine compound. It derives from a pyruvic acid and a bromobenzene. It is a conjugate acid of a (4-bromophenylsulfanyl)pyruvate." +136374402,"Poly(I:C) is a mismatched double-stranded RNA with one strand being a polymer of inosinic acid, the other a polymer of cytidylic acid. It has a role as an immunological adjuvant. It contains a poly(inosinic acid) and a poly(cytidylic acid)." +91825584,"5'-UGGGAAGACA-3' is a synthetic RNA fragment comprised of one uridine, one cytidine, four adenosine and four guanosine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A." +9544447,"1,2-dioleoyl-3-[(11Z)-icosenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 56:3 and a triacyl-sn-glycerol." +864,"Lipoic acid is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a lipoate." +46173345,ADP-L-glycero-beta-D-manno-heptose is an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. It is a conjugate acid of an ADP-L-glycero-beta-D-manno-heptose(2-). +40973,"Desogestrel is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive." +25245116,4-coumaroylshikimate is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is a conjugate base of a 4-coumaroylshikimic acid. +10467,Icosanoic acid is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an icosanoate. +5280707,"(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide is a member of the class of acrylamides that is acrylamide which is substituted at positions 2 and 3 by 2-furyl and 5-nitro-2-furyl groups, respectively (the trans isomer). Formerly used as a food preservative, it was withdrawn from the market following suspicions of carcenogenicity. It is a nitrofuran antibiotic, a C-nitro compound, a primary carboxamide and a member of acrylamides." +25010767,Pentahomomethionine is a sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a pentahomomethionine zwitterion. +4760,Phenindione is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane. +129626688,"2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a prostanoid. It derives from a prostaglandin E2. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion." +25245607,Alpha-D-mannose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of alpha-D-mannose 1-phosphate. It has a role as a human metabolite. It derives from an alpha-D-mannose. It is a conjugate base of an alpha-D-mannose 1-phosphate. +154408,"4-(dichloroacetyl)piperazine-1-carbaldehyde is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has a role as an antispermatogenic agent. It is a member of piperazines, a member of formamides, a tertiary carboxamide and an organochlorine compound." +7859,"Prop-2-yn-1-ol is a terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a terminal acetylenic compound, a volatile organic compound and a propynol." +5281874,"2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate is a cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-methylbenzyl alcohol. It is a cyclopropanecarboxylate ester, an organofluorine compound and an organochlorine compound." +25201293,2-amino-4-oxopentanoic acid zwitterion is zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group. It derives from a valerate. It is a tautomer of a 2-amino-4-oxopentanoic acid. +128,"3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid is an imidazol-4-one having a 2-carboxyethyl substituent at the 5-position. It has a role as a mouse metabolite. It is an imidazolone and a monocarboxylic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-)." +71464570,"O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine is an O-acylcarnitine having (9Z)-17-carboxyheptadec-9-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine." +54740353,"3,4-dihydroxy-5-all-trans-heptaprenylbenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid." +136041708,Mo(=O)-bis(molybdopterin guanine dinucleotide) is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-). +44263835,Nitrocellulose is a (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent. It has a role as a tissue adhesive and an explosive. It derives from a (1->4)-beta-D-glucan. +6604492,"Deptropine citrate is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine." +25112054,Moromycin B is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent and an antimicrobial agent. It is a C-glycosyl compound and an angucycline antibiotic. It derives from a tetrangomycin. +86289582,"5'-AAAAATCCTTTTTGGATTAAA-3' is a single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A. Synthetic model oligodeoxyribonucleotide ligand." +49859577,"Reactive Blue 5(3-) is the organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5." +3456,"1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an ether and a tertiary amino compound. It is a conjugate base of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+)." +62373091,"Methyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester." +440284,"3,5-dinitro-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and a C-nitro compound. It derives from a pyruvic acid and a 2,6-dinitrophenol." +6419726,2-isopropylmalate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 2-isopropylmalate and a dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of a 2-isopropylmalic acid. +56677062,"Dysolenticin D is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, a cyclic hemiketal and a tirucallane triterpenoid." +86289324,1-hexadecyl-2-acetyl-3-decanoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a decanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol. +1549026,Geranyl acetate is a monoterpenoid that is the acetate ester derivative of geraniol. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a geraniol. +15592253,UDP-alpha-D-galacturonic acid is an UDP-D-galacturonic acid. It has a role as a mouse metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of an UDP-alpha-D-galacturonate(3-). +7058169,2'-deoxycytosine 5'-monophosphate(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxycytosine 5'-monophosphate. +102571760,L-erythrulose 4-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a L-erythrulose 4-phosphate. +37123,"Diflubenzuron is a benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group. It has a role as an insect sterilant. It is a benzoylurea insecticide and a member of monochlorobenzenes. It derives from a 1,3-difluorobenzene." +86289396,"Boromycin is a boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a zwitterion, an organoboron compound, a macrolide antibiotic, an oxaspiro compound and a macrodiolide." +52921621,"Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine(2-) is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine." +132282471,"Oscr#29(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#29." +70698338,"Alpha-D-GlcN-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is a twelve-membered branched glucosamine oligosaccharide made up from three alpha-D-glucose residues, one alpha-D-glucosamine residue, one alpha-D-galactose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). Corresponds to the dodecasaccharide of E. coli R2 lipopolysaccharide (LPS). It is an amino oligosaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate." +24778737,"1-hexadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a hexadecanoic acid." +46906073,Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +25085173,"P-Glu-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe is a thirteen-membered polypeptide consisting of p-Glu, Arg, Pro, Arg, Leu, Ser, His, Lys, Gly, Pro, Met, Pro and Phe residues joined in sequence. It has a role as an apoptosis inhibitor, a neuroprotective agent and a human metabolite. It is a tautomer of a [Pyr1]apelin-13(2+)." +53477561,"Beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)." +5461115,Trisulfanide is a sulfur hydride. It is a conjugate base of a trisulfane. It is a conjugate acid of a trisulfide(2-). +7225,"2-methylbenzoxazole is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has a role as a fluorochrome and a flavouring agent. It derives from a hydride of a 1,3-benzoxazole." +15789308,Ethyl cis-vaccenate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of cis-vaccenic acid with the hydroxy group of ethanol. It derives from a cis-vaccenic acid. +448042,"Y-27632 is a monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a monocarboxylic acid amide, a member of pyridines and a primary amino compound." +70697821,"2beta-methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cyclic ether, an enoate ester and a germacranolide. It derives from a tiglic acid." +21223,"Acid green 5 is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate as the counterion. It is the standard dye in North American for staining collagen and is also used extensively in plant histology. It has a role as a histological dye. It contains an acid green 5(2-)." +53262824,"Pterolinus H is a cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a cyclic ketone." +14409364,Ser-Trp is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. It derives from a L-serine and a L-tryptophan. +9961363,Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp is a tetrasaccharide comprising four D-mannose residues joined by beta(1->2) linkages. It has a role as an epitope. It is a (1->2)-beta-D-mannooligosaccharide and a mannotetraose. +194573,3-hydroxymugineic acid is a mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position. It derives from a mugineic acid. +70788989,"Alpha-Neup5Ac-(2->3)-beta-D-Galp6S-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->3) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to an N-acetyl-beta-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate." +5799461,"(2E)-but-2-ene-1,2,3-tricarboxylic acid is a tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions. It is a conjugate acid of a (2E)-but-2-ene-1,2,3-tricarboxylate." +57339199,"Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide, an oligosaccharide derivative and an amino octasaccharide." +132132,"Isodrummondin D is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, an enol, an enone, a methyl ketone and an aromatic ketone. It derives from a filicinic acid." +73013,"Cresol red is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxy-5-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, a polyphenol and a sultone." +72193702,"Oxametacin is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is an organochlorine compound, a N-acylindole, an aromatic ether and a hydroxamic acid. It derives from an indometacin." +75318,Monoethyl phthalate is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with ethanol. It has a role as a metabolite. It is an ethyl ester and a phthalic acid monoester. +72193824,"(2E,13Z)-docosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-docosadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-docosadienoyl-CoA(4-)." +121232668,"N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine is a fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-)." +49791991,DTDP-6-deoxy-L-talose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of dTDP-6-deoxy-L-talose; major species at pH 7.3. It is a conjugate base of a dTDP-6-deoxy-L-talose. +20849100,"2-aminooctanoate is an alpha-amino-acid anion that is the conjugate base of 2-aminooctanoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 2-aminooctanoic acid." +6951542,(R)-2-hydroxy-4-methylpentanoate is the anion of (R)-2-hydroxy-4-methylpentanoic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a 2-hydroxy-4-methylvalerate. It derives from a valerate. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoic acid. +132282472,Oscr#29-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#29. It derives from an oscr#29. It is a conjugate acid of an oscr#29-CoA(4-). +86210,"Metconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide." +14035690,"5-phospho-alpha-D-ribose cyclic-1,2-phosphate is a ribose bisphosphate that is the cyclic-1,2-phosphate derivative of 5-phospho-alpha-D-ribose. It is a conjugate acid of a 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-)." +5578,"Trimethoprim is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine." +132282488,Oscr#34-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#34. It derives from an oscr#34. It is a conjugate acid of an oscr#34-CoA(4-). +86290062,Eliglustat(1+) is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat. +14456347,(S)-benproperine is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine. +54706660,5-chlorosalicylate is conjugate base of 5-chlorosalicylic acid. It is a chlorobenzoate and a hydroxybenzoate. It is a conjugate base of a 5-chlorosalicylic acid. +5366074,"Beta-damascenone is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone." +31276,Isoamyl acetate is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from an isoamylol. +72193661,"7-O-[beta-D-arabinopyranosyl-(1->6)-beta-D-glucosyl]luteolin is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a luteolin." +6992032,Levobupivacaine(1+) is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of a levobupivacaine. It is an enantiomer of a dextrobupivacaine(1+). +136412260,"4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide is a benzamide obtained by formal condensation of the carboxy group of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid with the amino group of N-methoxymethanimidamide. It is a member of benzamides, an isoxazoline, a dichlorobenzene, a member of formamidines, an organofluorine compound and an ether." +3326923,"Ibuprofen(1-) is a monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen." +45375808,"Sofosbuvir is a nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as a prodrug, an antiviral drug and a hepatitis C protease inhibitor. It is a L-alanyl ester, a phosphoramidate ester, a nucleotide conjugate, an organofluorine compound and an isopropyl ester. It derives from a uridine 5'-monophosphate." +74546988,4-oxoproline zwitterion is an amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a 4-oxoproline. +474514,"2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is a member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is a C-nitro compound, a member of imidazo[2,1-b][1,3]oxazines and a bicyclic nitroimidazole." +10443535,2-hydroxyibuprofen is a hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a hydroxy monocarboxylic acid and a tertiary alcohol. +5280413,Hexaprenyl diphosphate is a polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +440536,"(S)-NADPHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (S)-NADPHX(4-)." +135926607,Watasenia luciferin(2-) is a doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is a conjugate base of a Watasenia luciferin. +8305,"Tetradifon is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is an organochlorine acaricide, a trichlorobenzene, a sulfone and a member of monochlorobenzenes." +52931110,Hexadecasphing-4-enine-1-phosphate is a sphingoid 1-phosphate that is hexadecasphing-4-enine substituted by a phospho group at position 1. It has a role as a mouse metabolite. It derives from a hexadecasphing-4-enine. +85651,Octyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octan-1-ol. +56955927,Austinol is a meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union. +6447311,"Mycinamicin IV is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose." +70678696,9-deoxy-9-acetamido-alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino trisaccharide consisting of a 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. +9548591,6-formamidopenicillanic acid is a penicillanic acid having a (6R)-formamido substituent. It derives from a 6-aminopenicillanic acid. It is a conjugate acid of a 6-formamidopenicillanate. +46931090,Dihydrostreptomycin 6-phosphate(1+) is conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a dihydrostreptomycin 6-phosphate. +17976332,"Henicosanoate is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of henicosanoic acid. Major species at pH 7.3. It is a straight-chain saturated fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 21:0. It is a conjugate base of a henicosanoic acid." +17407,"Victoria blue B is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue B(1+)." +100933086,"Secodine is a methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is an enamine, a methyl ester, a monoterpenoid indole alkaloid, an enoate ester, a tetrahydropyridine, a tertiary amino compound, a secondary amino compound and an olefinic compound. It is a conjugate base of a secodine(1+)." +8029,"Furan is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31℃) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene." +12897711,"3-oxo-23,24-bisnorchol-4-en-22-oic acid is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane." +78441,"N,N-dimethyl-N'-phenylsulfamide is a member of the class of sulfamides that is N-phenylsulfuric diamide substituted by two methyl groups at the amino nitrogen atom. It is a metabolite of the agrochemical dichlofluanid. It has a role as a marine xenobiotic metabolite." +803,3-(indol-3-yl)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and an indol-3-yl carboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate. +91825695,"Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->3)-beta-D-GlcpNAc6S is a linear amino trisaccharide comprising alpha-L-fucose, 6-O-sulfo-beta-D-galactose and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (1->2) and (1->3). It is an amino trisaccharide, an oligosaccharide sulfate and a glucosamine oligosaccharide." +25209073,"Nygerone B is a member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones and a biaryl." +6438914,"Bruceanol F is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester." +5287866,3-chloro-D-alanine zwitterion is zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and an organochlorine compound. It is a tautomer of a 3-chloro-D-alanine. +77016,3-methylflavone-8-carboxylic acid is a member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of flavones and an oxo monocarboxylic acid. +80283,L-alpha-aminobutyric acid is an optically active form of alpha-aminobutyric acid having L-configuration. It has a role as a human metabolite. It is an alpha-aminobutyric acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminobutyrate. It is an enantiomer of a D-alpha-aminobutyric acid. It is a tautomer of a L-alpha-aminobutyrate zwitterion. +92136208,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide." +86289759,"Icos#9 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 5-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid and an oscr#9." +72051,"1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole is a member of the class of dibenzannulenes that is 10,11-dihydrodibenzo[a,d][7]annulene carrying two chloro substituents at positions 2 and 4 as well as an imidazol-1-yl substituent at position 5. It is a member of imidazoles, an organochlorine compound and a dibenzannulene. It derives from a hydride of a dibenzo[a,d][7]annulene." +71306354,Elf18 is a polypeptide consisting of the first 18 amino acids at the N-terminus of the Bacterial Elongation Factor Tu protein that is capable of eliciting an innate immunity response in plants. +442692,"1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose is a gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of alpha-D-glucose with the carboxy group of four molecules of gallic acid respectively. It has a role as a plant metabolite. It is a galloyl alpha-D-glucose and a gallate ester." +3485,"Glutaraldehyde is a dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has a role as a cross-linking reagent, a disinfectant and a fixative." +26964,"Benserazide hydrochloride is a hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has a role as an antiparkinson drug, an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor and a dopaminergic agent. It contains a benserazide(1+)." +67114,"4-(diethylamino)benzaldehyde is a member of the class of benzaldehydes carrying a diethylamino substituent at position 4. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of benzaldehydes, a tertiary amino compound and an aromatic amine." +91860913,Beta-D-Glcp-(1->2)-beta-D-Glcp-(1->3)-D-Galp is a trisaccharide consisting of two beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. +2993,"Dequalinium is a quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. It has a role as an antifungal agent, an antineoplastic agent, an antiseptic drug and a mitochondrial NADH:ubiquinone reductase inhibitor." +11953887,Bambermycin is a glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has a role as an antimicrobial agent. +66789,N-acetyl-L-valine is an L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group. It is a N-acetyl-L-amino acid and a L-valine derivative. It is a conjugate acid of a N-acetyl-L-valinate. +439290,"5-dehydro-4-deoxy-D-glucaric acid is an oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone. It is a 2-hydroxydicarboxylic acid, an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(1-)." +152198,His-Phe is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. It derives from a L-histidine and a L-phenylalanine. +46173225,1-oleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate. It is a 1-acyl-sn-glycerol 3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-sn-glycerol 3-phosphate. +118796928,"(20S,24S)-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins." +67734,Perfluorohexanesulfonic acid is a perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines. +440014,Cis-4-hydroxy-D-proline is a 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has a role as a metabolite and a mouse metabolite. It is a tautomer of a cis-4-hydroxy-D-proline zwitterion. +132282497,Oscr#37-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#37. It derives from an oscr#37. It is a conjugate acid of an oscr#37-CoA(4-). +25245734,"Aspartyl adenylate beta-ketophosphonate isostere is an organic phosphonate that is adenosine having a [(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl group attached at position 5'. It has a role as a metabolite. It is an organic phosphonate, a L-aspartic acid derivative and a beta-amino acid. It derives from an adenosine." +24779386,"1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-34:2). It derives from a linoleic acid." +2466,"Bufexamac is a hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. It is a hydroxamic acid and an aromatic ether." +86289503,"2,7-dihydroxy-5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,7-dihydroxy-5-methyl-1-naphthoic acid." +5497122,"12-hydroxyjasmonic acid is an oxo carboxylic acid that is jasmonic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It has a role as a plant metabolite. It is an oxo carboxylic acid, a member of cyclopentanones, a primary alcohol, an olefinic compound and a homoallylic alcohol. It derives from a jasmonic acid. It is a conjugate acid of a 12-hydroxyjasmonate." +11485574,"1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside is a beta-D-glucoside compound having a (3-methylbutanoyl)phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, a polyphenol and an aromatic ketone. It derives from a phloroglucinol." +129011036,"Beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe." +86289102,"Citrinalin B is an indole alkaloid that has been isolated from Penicillium citrinum. It has a role as a Penicillium metabolite. It is an indole alkaloid, a C-nitro compound, a spiro compound, a gamma-lactam, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ketone and a cyclic ether." +9835049,"Avibactam is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antibacterial drug, an antimicrobial agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a monocarboxylic acid amide, a member of ureas, an azabicycloalkane and a hydroxylamine O-sulfonic acid. It is a conjugate acid of an avibactam(1-)." +15346742,"Celafurine is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans." +91828206,"N(4)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc} is a glucosaminoglycan consisting of L-asparagine having the heptasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a N(4)-glycosyl-L-asparagine, a glucosamine oligosaccharide and a glucosaminoglycan. It derives from an alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc." +86583396,"L-dihydroanticapsin is an L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group. It has a role as a bacterial metabolite. It is a L-alanine derivative, an epoxide, a non-proteinogenic L-alpha-amino acid, an oxabicycloalkane and a secondary alcohol. It is a tautomer of a L-dihydroanticapsin zwitterion." +15386024,"2-oxohept-4-ene-1,7-dioic acid is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 2-oxohept-4-ene-1,7-dioate. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioic acid." +4641,"Oxyphenbutazone is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone." +441371,Erythromycin estolate is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate. +129626619,"13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-) is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid." +107713,"Fumitremorgin A is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has a role as a mycotoxin. It is an aromatic ether, a diol, an indole alkaloid, an organic heterohexacyclic compound and an organic peroxide. It derives from a verruculogen." +52921658,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue. It is an amino trisaccharide and a galactosamine oligosaccharide." +81261,N-hydroxy-4-aminobiphenyl is a N-substituted amine that is 4-aminobiphenyl substituted by a hydroxy group at the nitrogen atom. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is a N-substituted amine and an aminobiphenyl. It derives from a biphenyl-4-amine. +53356659,Ferroheme b is heme b in which the iron has oxidation state +2. It has a role as a human metabolite and a cofactor. It is a heme b and a ferroheme. It is a conjugate acid of a ferroheme b(2-). +86289536,"3-sulfinopropionyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-sulfinopropionyl-CoA." +56673401,"(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5',5''-hexamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a furofuran, a primary alcohol and a secondary alcohol." +72222,Sulfoglycolithocholic acid is the 3-O-sulfo derivative of glycolithocholic acid. It is a steroid sulfate and a bile acid glycine conjugate. It derives from a glycolithocholic acid. It is a conjugate acid of a sulfoglycolithocholate(2-) and a sulfoglycolithocholate anion. +677,"2,3-dihydroxy-3-methylbutanoic acid is a dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 2,3-dihydroxy-3-methylbutanoate." +132282452,Oscr#22-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#22-CoA; major species at pH 7.3. It is a conjugate base of an oscr#22-CoA. +62886,"Cisatracurium besylate is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium salt, an atracurium besylate and an organosulfonate salt. It contains a cisatracurium." +73665,"Prochloraz is a member of the class of ureas that is 1H-imidazole-1-carboxamide substituted by a propyl and a 2-(2,4,6-trichlorophenoxy)ethyl group at the amino nitrogen atom. A fungicide active against a wide range of diseases affecting field crops, fruit, turf and vegetables. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a trichlorobenzene, a member of ureas, a member of imidazoles, an amide fungicide, a conazole fungicide and an imidazole fungicide." +121493984,Oscr#9-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#9 It derives from an oscr#9. It is a conjugate acid of an oscr#9-CoA(4-). +86289970,"Tetradecaphytosphingosine(1+) is an organic cation that is the conjugate acid of tetradecaphytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative, an organic cation and a sphingoid base(1+). It is a conjugate acid of a tetradecaphytosphingosine." +164800,Decanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-). +53356729,Beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is an amino pentasaccharide and a galactosamine oligosaccharide. +7054,"Isatin is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite." +3492022,2-methoxy-4-nitrophenyl isocyanate is an isocyanate having a 2-methoxy-4-nitrophenyl group attached to the nitrogen. It has a role as a hapten. It is a member of isocyanates and a member of 3-nitroanisoles. +54679932,"4-hydroxy-1-isobutyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 5-methyl-1,3-thiazol-2-amine. It is a monocarboxylic acid amide, a member of 1,3-thiazoles, a quinolone and a monohydroxyquinoline." +65551,Acetylcholine bromide is the bromide salt of acetylcholine. It is a quaternary ammonium salt and a bromide salt. It contains an acetylcholine. +70680320,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide. +46878414,"Limonin 17-beta-D-glucoside(1-) is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an epoxy monocarboxylic acid and a beta-D-glucoside. It is a conjugate base of a limonin 17-beta-D-glucoside." +189087,"N-acetylcadaverine is an N-substituted cadaverine that is cadaverine in which one of the amino groups has been converted to the corresponding acetamide. It has a role as a human metabolite. It is a secondary carboxamide, a primary amino compound, a member of acetamides and a N-substituted cadaverine. It derives from a cadaverine. It is a conjugate base of a N-acetylcadaverine(1+)." +44202063,"Ascr#5 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 3-hydroxypropionic acid. It is a conjugate acid of an ascr#5(1-)." +11388558,"1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)thiophen-3-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a member of thiophenes." +11826859,"Butafenacil is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-chloro-3-({[2-methyl-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxy}carbonyl)phenyl group at position 3. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of monochlorobenzenes, a benzoate ester, an organofluorine compound, a diester and an olefinic compound. It derives from a uracil." +11342,"Anthrarobin is an anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. It has a role as an allergen." +248269,"5,6,7,4'-tetramethoxyisoflavone is a member of the class of 4'-methoxyisoflavones that is 4'-methoxyisoflavone that is also substituted by methoxy groups at positions 5, 6, 7. It is a member of 4'-methoxyisoflavones and a member of 7-methoxyisoflavones. It derives from an isoflavone." +66600965,"(R)-oxathiapiprolin is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has R configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (S)-oxathiapiprolin." +25016411,"Bipinnatone B is a member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a geranyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of dihydrochalcones and a polyphenol." +244,"Benzyl alcohol is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance." +5459807,"(R)-10-hydroxyoctadecanoate is a hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion, a hydroxy saturated fatty acid anion and a 10-hydroxyoctadecanoate. It derives from an octadecanoate. It is a conjugate base of a (R)-10-hydroxyoctadecanoic acid." +91825692,"Alpha-L-Fucp-(1->6)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcpNAc is a branched amino oligosaccharide (dodecasaccharide) comprising two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units linked (1->2) and (1->6) to the alpha-D-mannosyl residue of an alpha-D-mannosyl-(1->6)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine branched pentasaccharide, to the beta-D-mannosyl residue of which is also linked (1->3) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide unit. It is an amino oligosaccharide and a glucosamine oligosaccharide." +146170785,"L-threo-hex-4-enopyranuronosyl-(1->4)-D-GlcpNS is a disaccharide consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a 4,5-dehydro-D-glucuronic acid." +439350,"(R)-lactaldehyde is the (R)-stereoisomer of lactaldehyde. It has a role as an Escherichia coli metabolite, a mouse metabolite and a human metabolite." +54676228,"Piroxicam is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has a role as an analgesic, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antirheumatic drug. It is a benzothiazine, a member of pyridines and a monocarboxylic acid amide." +2406,"Bithionol is an aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. It has a role as an antiplatyhelmintic drug and an antifungal agrochemical. It is an aryl sulfide, an organochlorine pesticide, a dichlorobenzene, a polyphenol, a bridged diphenyl fungicide and a bridged diphenyl antifungal drug." +54669843,"Diplotrin B is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8 and 4' and a hydroxy group at position 3'. Isolated from the aerial parts of Mimosa diplotricha, it exhibits antiproliferative activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monohydroxyflavone and a tetramethoxyflavone. It derives from a flavone." +154101,Dexmethylphenidate is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate. It has a role as an adrenergic agent. It is an enantiomer of a methyl (S)-phenyl[(S)-piperidin-2-yl]acetate. +138911128,"Quercetin 3,7-bis-O-alpha-L-rhamnoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3,7-di-O-alpha-L-rhamnoside." +45480642,Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is the branched decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages. +70678661,Beta-D-Galp3S-(1->3-)-alpha-D-GalpNAc is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate. +91852090,"Alpha-D-GlcpNAc-(1->4)-[beta-L-Fucp-(1->6)]-alpha-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide." +11807014,"Arborescin is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is arglabin in which the exocyclic double bond has been reduced to a single bond. It is found in Artemesia adamsii. It has a role as a metabolite. It is a gamma-lactone, an epoxide, an organic heterotetracyclic compound and a sesquiterpene lactone. It derives from an arglabin." +2733916,"5-bromo-4-chloro-3-indolyl alpha-D-glucoside is an indolyl carbohydrate that is the alpha-D-glucoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-glucoside. It derives from an indoxyl." +11507326,"Phoyunbene C is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory activity on nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a member of methoxybenzenes and a polyphenol." +16773169,N-(methoxyacetyl)-4-hydroxyproline is a 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline. +16759365,"1-hexadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-36:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid." +64969,N(pros)-methyl-L-histidine is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion. +183528,"Bromotopsentin is an aromatic ketone that is imidazole that is substituted at positions 2 and 5 by (6-hydroxy-1H-indol-3-yl)carbonyl and 6-bromo-1H-indol-3-yl groups respectively. Isolated from Mediterranean shallow-water sponges Topsentia genetrix, and from Caribbean deep-sea sponges of the Halichondriidae family, it has antitumour and antiviral properties. Toxic to fish. It has a role as an antiviral agent, an antineoplastic agent and a marine metabolite. It is a member of imidazoles, an indole alkaloid, a member of hydroxyindoles, a bromoindole and an aromatic ketone." +11479347,"Albibrissinoside A is a disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a disaccharide derivative, a beta-D-glucoside, a benzoate ester and a member of methoxybenzenes. It derives from a 3,4,5-trimethoxyphenol." +9899050,Asn-Gly is a dipeptide composed of L-asparagine and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a glycine. +86290066,5-(dihydroxymethyl)-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a dihydroxymethyl group. It is a furoic acid and an aldehyde hydrate. It is a conjugate acid of a 5-(dihydroxymethyl)-2-furoate. +13195,4-methylimidazole is imidazole substituted at position 4 by a methyl group. It has a role as a carcinogenic agent and a reaction intermediate. +3116,"Distigmine is a carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a muscarinic agonist. It is a pyridinium ion and a carbamate ester." +6602508,"Stigmasterol 3-O-beta-D-glucoside is a steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from Symplocos lancifolia. It has a role as a metabolite. It is a member of phytosterols, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a stigmasterol. It derives from a hydride of a stigmastane." +5280728,"O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate is a scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position. It derives from a streptidine. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion." +5282149,"Kaempferol 3-O-beta-D-galactoside is a beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position. It has a role as a plant metabolite and an antifungal agent. It is a beta-D-galactoside, a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-galactoside(1-)." +92136156,L-3-sulfolactaldehyde is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of a L-3-sulfolactaldehyde(1-). +70697928,"Niruriside is an O-acyl carbohydrate that consists of beta-D-fructofuranosyl beta-D-glucopyranoside in which the hydroxy protons are replaced by acetyl and trans-cinnamoyl groups. Isolated from Phyllanthus niruri, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cinnamate ester, an acetate ester, a disaccharide derivative and an O-acyl carbohydrate. It derives from a trans-cinnamic acid." +70680370,"N-tetracosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid." +5312964,(2R)-aminoheptanoic acid is an alpha-amino fatty acid that is heptanoic acid substituted by an amino group at position 2 (the 2R stereoisomer). It has a role as a metabolite. It derives from a heptanoic acid. +5460039,4-oxoglutaramate is a 4-oxo monocarboxylic acid anion. It derives from a glutaramate. It is a conjugate base of a 4-oxoglutaramic acid. +29231,Cyanidin 3-O-rutinoside chloride is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside. +33042,"Ribostamycin is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has a role as a metabolite, an antimicrobial agent and an antibacterial drug. It is an amino cyclitol glycoside and an aminoglycoside antibiotic. It is a conjugate base of a ribostamycin(4+)." +11652265,(+)-diversonol is a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antibacterial agent. +65409,"5-bromo-4-chloro-3-indolyl phosphate is an aryl phosphate that is indoxyl phopshate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, alkaline phosphatase, which cleaves the phosphate group to give 5-bromo-4-chloroindoxyl, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, a member of indoles and an aryl phosphate. It derives from an indoxyl." +259832,"5,5,5-trifluoroleucine is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is a leucine derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid. It derives from a leucine." +38409,"Tienilic acid is an aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links with hepatitis. It has a role as a loop diuretic, an antihypertensive agent and a hepatotoxic agent. It is a member of thiophenes, an aromatic ketone, an aromatic ether, a monocarboxylic acid and a dichlorobenzene." +398495,"Didemnimide B is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite." +65015,"Plerixafor is an azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma. It has a role as an immunological adjuvant, an antineoplastic agent, an anti-HIV agent and a C-X-C chemokine receptor type 4 antagonist. It is an azamacrocycle, a crown amine, a secondary amino compound, an azacycloalkane, a tertiary amino compound and a member of benzenes. It derives from a 1,4,8,11-tetraazacyclotetradecane." +10992937,"(2S*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E),7-nonadien-6-onyl]-furo[3,2-c]coumarin is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-3(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a member of phenols, a sesquiterpenoid and a ketone." +9548636,Gluconapoleiferin is a hydroxy-alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 4-hydroxy-6-[(sulfooxy)imino]hex-1-en-6-yl group at the anomeric sulfur. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a glucobrassicanapin. It is a conjugate acid of a gluconapoleiferin(1-). +1548967,(S)-fluoxetine(1+) is an organic cation resulting from the protonation of the amino group of (S)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-fluoxetine. It is an enantiomer of a (R)-fluoxetine(1+). +440929,Macarpine is a benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine. +133145,"1-(4'-hydroxy-3'-methoxyphenyl)-7-phenyl-3-heptanone is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone." +152153,D-erythrulose 1-phosphate is the D-enantiomer of 2-dehydroerythrose 1-phosphate. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 1-phosphate(2-). It is an enantiomer of a L-erythrulose 1-phosphate. +135916113,Pemetrexed(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a pemetrexed. +52929757,"1-(gamma-linolenoyl)-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as gamma-linolenoyl (6Z,9Z,12Z-octadecatrienoyl). It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-sn-glycero-3-phosphate(2-)." +8468,Vanillic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a vanillate. +124604,"Heptane-1,2,3-triol is a triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It derives from a hydride of a heptane." +86289817,"(3R,9R)-3,9-dihydroxydecanoic acid is an (omega-1)-hydroxy fatty acid that is (9R)-9-hydroxydecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (9R)-9-hydroxydecanoic acid." +25201356,N(omega)-phosphonato-L-arginine is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N(omega)-phospho-L-arginine. +70698322,"Versiconol acetate(1-) is an organic anion that is the conjugate base of versiconol acetate, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versiconol acetate." +50994836,"Robustaside E is a beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enoate ester, a member of phenols, a monosaccharide derivative, a beta-D-glucoside and a tertiary alpha-hydroxy ketone." +5281437,"Costunolide is a germacranolide with anthelminthic, antiparasitic and antiviral activities. It has a role as an anthelminthic drug, an antiinfective agent, an antineoplastic agent, an antiparasitic agent, an antiviral drug and a metabolite. It is a germacranolide and a heterobicyclic compound." +6546287,(+)-vincadifformine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (+)-vincadifformine. It is an enantiomer of a (-)-vincadifformine(1+). +6665,(5alpha)-cholestan-3beta-ol is a cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is a cholestanoid and a 3beta-hydroxy steroid. It derives from a hydride of a 5alpha-cholestane. +135956777,Pyrroloquinoline quinol(3-) is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a tricarboxylic acid trianion and a pyrroloquinoline. It is a conjugate base of a pyrroloquinoline quinol. It is a conjugate acid of a pyrroloquinoline quinol(4-). +392323,"2,3-dimethylmalic acid is a 2-hydroxydicarboxylic acid that is malic acid substituted by methyl groups at positions 2 and 3. It derives from a malic acid." +9543169,Benzoyl-CoA is the simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a benzoyl-CoA(4-). +9570757,"Cefmenoxime is a third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position. It has a role as an antibacterial drug. It is a conjugate acid of a cefmenoxime(1-)." +441316,"3,4-dihydroxyfluorene is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has a role as a mouse metabolite." +16061308,"1'-hydroxy-demethylspheroidene is a carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. It is a carotenol, a diol and a tertiary alcohol. It derives from a demethylspheroidene." +18652485,Beta-D-galactopyranosyl D-galactopyranoside is a glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside and a partially-defined glycan. It derives from a beta-D-galactose and a D-galactopyranose. +91850775,Beta-D-Galp-(1->3)-L-Araf is a glycosylarabinose consisting of beta-D-galactopyranose and L-arabinofuranose joined in sequence by a (1->3) glycosidic bond. It derives from a L-arabinofuranose and a beta-D-galactose. +53297381,"Benthiavalicarb-isopropyl is a carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carbamate ester, a valine derivative, a valinamide fungicide, a benzothiazole fungicide, a carbamate fungicide and a secondary carboxamide. It derives from a benthiavalicarb." +795,"1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and an imidazole. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole." +47318,"Oltipraz is a 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. It has a role as an antineoplastic agent, an antimutagen, a protective agent, an antioxidant, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a schistosomicide drug, a neurotoxin and an angiogenesis modulating agent. It is a 1,2-dithiole and a member of pyrazines." +135563676,N-decanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of decanoic acid (capric acid) with the amino group of (2S)-hydroxyglycine. It derives from a decanoic acid. It is a conjugate acid of a N-decanoyl-(2S)-hydroxyglycinate. +135413536,"Aprepitant is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, an antiemetic, a peripheral nervous system drug, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes." +10121947,"Quercetin 3,7-di-O-beta-D-glucoside is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 7. It has a role as a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative, a trihydroxyflavone and a polyphenol." +5282242,"Ceftibuten is a third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It is a cephalosporin and a dicarboxylic acid." +71581080,"2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate." +440122,"N(6)-(1,2-dicarboxyethyl)-AMP is the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has a role as a fundamental metabolite. It derives from a succinic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-(1,2-dicarboxylatoethyl)-AMP(4-)." +65082,"Cholesteryl hemisuccinate is a dicarboxylic acid monoester resulting from the formal condensation of the hydroxy group of cholesterol with one of the carboxy groups of succinic acid. A detergent that is often used to replace cholesterol in protein crystallography, biochemical studies of proteins, and pharmacology. It has a role as a detergent. It is a cholestane ester, a dicarboxylic acid monoester and a hemisuccinate. It derives from a cholesterol." +52951628,"Pedunculosumoside B is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol." +643665,"Pedilstatin is a phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a primary allylic alcohol." +24755548,"Methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester, an organic sulfide and a non-proteinogenic amino acid derivative. It contains a phenylsulfanyl group. It derives from a tert-butanol." +51351804,Beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +5155539,Flavianate is an organosulfonate oxoanion obtained by deprotonation of the sulfo and phenolic hydroxy groups of flavianic acid. It is an organosulfonate oxoanion and a phenolate anion. It is a conjugate base of a flavianic acid. +12304217,"(+)-4-epi-cubebol is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound." +86583410,1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine. +12558,Pyrrolizidine is a bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound. +45266864,"Alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap is an amino octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end." +102515364,N-acetyl-L-phosphinothricin(2-) is an N-acetylphosphinatothricinate(2-) obtained by deprotonation of carboxylic acid and phosphinate functions of N-acetyl-L-phosphinothricin; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phosphinothricin. +7204,"(4-chloro-2-methylphenoxy)acetic acid is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes." +100472,"Difenpiramide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid amide, a member of pyridines and a member of biphenyls. It derives from a biphenyl-4-ylacetic acid." +38988970,Blasticidin S(1+) is a guanidinium ion that is the conjugate acid of blasticidin S. It is a guanidinium ion and an antibiotic antifungal agent. It is a conjugate acid of a blasticidin S. +6536806,"SU5614 is a member of the class of oxindoles that is 5-chlorooxindole in which the two hydrogens at position 3 are replaced by a (3,5-dimethylpyrrol-2-yl)methylidene group. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of pyrroles, a member of oxindoles and an organochlorine compound." +11205154,"2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione is a beta-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively. It is a sulfone, a member of monochlorobenzenes, an ether, an aromatic ketone, a member of cyclohexanones, a member of oxolanes and a beta-triketone." +71464680,"Gln-Leu-Leu-Pro is a tetrapeptide composed of L-glutamine, two L-leucine units and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-leucine and a L-proline." +132282531,"(7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoic acid is a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid, a hydroperoxy fatty acid and a docosanoid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate." +25201146,"6-hydroxypseudooxynicotinium(1+) is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a 6-hydroxypseudooxynicotine." +65134,Tetramethylrhodamine thiocyanate is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110. +86289743,"Icas#14 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (7R)-7-hydroxyoctanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#14 and a (7R)-7-hydroxyoctanoic acid." +123,4-guanidinobutanamide is a butanamide having a guanidino group at the 4-position. It is a member of guanidines and a member of butanamides. It is a conjugate base of a 4-guanidiniumylbutanamide(1+). +139600849,"1-O-[4-O-(4-phenylbutyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(4-phenylbutyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +72715847,"(3S)-hydroxyhexadecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (3S)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxyhexadecanedioyl-CoA." +53354910,"Pterolinus C is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of phenols and an aromatic ether." +70144,4-acetoxy benzaldehyde is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates. +91851041,Alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. +243759,"2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone." +114880,Dodecyl beta-D-maltoside is a glycoside resulting from attachment of a dodecyl group to the reducing-end anomeric centre of a beta-maltose molecule. It has a role as a detergent. It is a glycoside and a disaccharide derivative. It derives from a hydride of a beta-maltose. +98223,Selenocystathionine is a member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond. It is a member of cystathionines and a selenoamino acid. +122306,"D-glucaro-1,4-lactone is a delta-lactone that is D-glucono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-glucono-1,4-lactone. It is a conjugate acid of a D-glucaro-1,4-lactone(1-)." +54746221,4-hydroxy-3-all-trans-nonaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-nonaprenylbenzoic acid. +44298547,Ile-Lys is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. It derives from a L-isoleucine and a L-lysine. +77,"2-isopropylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-isopropylmalate(2-) and a 2-isopropylmalate." +23129459,"Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate is the methyl ester of 5-(hydroxymethyl)pyrrolidine-3-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a beta-amino acid ester, a methyl ester and a secondary amino compound." +23615303,Adenosine 5'-phosphoramidate(1-) is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is a conjugate base of an adenosine 5'-phosphoramidate. +86289934,Ovothiol A zwitterion is an L-alpha-amino acid zwitterion formed from ovothiol A by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol A. +14296,"Tetramethylpyrazine is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid." +137348935,ADP orthovanadate is a vanadium coordination entity that is ADP in which a hydrogen of the terminal phosphate group has been replaced by a (trihydroxido)(oxido)vanadium moiety. It derives from an ADP. +14730337,"1'-hydroxy-gamma-carotene is a carotenol that is 1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a gamma-carotene." +42639814,Albizoside A is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid. +16219852,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-)." +852848,"N-benzoyl-L-phenylalaninol is a member of the class of benzamides resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-phenylalaninol. It has a role as a plant metabolite and a fungal metabolite. It is a member of benzamides, a primary alcohol and a secondary carboxamide. It derives from a L-phenylalaninol and a benzoic acid." +3996620,Nalidixic acid anion is a monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3. It is a conjugate base of a nalidixic acid. +129320457,"(2S,3R,6S,9S)-(-)-protoillud-7-ene is a tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin." +442706,"Amabiline is a carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has a role as a plant metabolite. It is a member of pyrrolizines, a butyrate ester, a carboxylic ester, a secondary alcohol, a tertiary alcohol and a pyrrolizidine alkaloid." +440152,"1D-1-O-(indol-3-yl)acetyl-myo-inositol is a cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles, a cyclitol ester and an indoleacetic acid ester conjugate. It derives from a myo-inositol." +10101210,"Cumingianoside B is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a beta-D-glucoside and a secondary alcohol." +5283632,Cholesteryl oleate is the (Z)-stereoisomer of cholesteryl octadec-9-enoate. It has a role as a mouse metabolite. It derives from an oleic acid. +139291701,"Magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester is a magnesium porphyrin, a methyl ester and a dicarboxylic acid monoester. It derives from a magnesium protoporphyrin 13-monomethyl ester. It is a conjugate acid of a magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester(1-)." +44237126,"(R)-2-hydroxy-4-methylpentanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxy-4-methylpentanoic acid. It is a hydroxy fatty acyl-CoA, a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a (R)-2-hydroxy-4-methylpentanoic acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoyl-CoA(4-)." +25244842,"Lipid X(2-) is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate. It is a conjugate base of a lipid X." +150856,5-fluorouridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has a role as a drug metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and an organofluorine compound. It derives from a uridine 5'-monophosphate. +25246266,Aminopropylcadaverine(3+) is a triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aminopropylcadaverine. +115236,"Alachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide." +6337614,"Palonosetron is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It is a delta-lactam, an organic heterotricyclic compound and an azabicycloalkane. It is a conjugate base of a palonosetron(1+)." +90659194,"N,N-dihydroxy-L-tetrahomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytetrahomomethioninate. It is a conjugate acid of a N,N-dihydroxy-L-tetrahomomethioninate." +442664,Isovitexin 8-C-beta-glucoside is a C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin. +448760,2-deoxystreptamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxystreptamine(1+). +6931069,"P-hydroxyhippurate is a monocarboxylic acid anion that is the conjugate base of p-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a p-hydroxyhippuric acid." +86290069,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)." +10200651,"N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide is a member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of 1,3,4-oxadiazoles and a nitrile." +70698223,"Aglaiabbreviatin F is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol and a hydroperoxide." +5280601,"Luteolin 7-O-beta-D-glucosiduronic acid is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a trihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronate(2-)." +90638,N(alpha)-methyl-L-histidine is a N(alpha)-methyl-L-histidines that is L-histidine bearing a single methyl substituent at the N(alpha)-position. It is a tautomer of a N(alpha)-methyl-L-histidine zwitterion. +11225555,"Venturamide A is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles." +129320305,"(-)-spiroviolene is a spirocyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a spiro compound and a polycyclic olefin." +25200432,"Validamycin A(1+) is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has a role as an antimicrobial agent, a bacterial metabolite, an antifungal agrochemical, an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor and an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It is a conjugate acid of a validamycin A." +132282064,"2-methyl-1-(pyrazin-2-ylmethyl)-1H-naphtho[2,3-d]imidazole-4,9-dione is a naphthoimidazole that is 1H-naphtho[2,3-d]imidazole-4,9-dione which is substituted at positions 1 by pyrazin-2-ylmethyl and methyl groups, respectively. It is a naphthoimidazole, a member of p-quinones and a member of pyrazines." +53262317,Alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc2GlcNAc2 branched tridecasaccharide alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +91825656,"Dexormaplatin is a tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically active (1R,2R)-enantiomer of ormaplatin. It has a role as an antineoplastic agent and a neurotoxin." +10259855,"Euphosalicin is a member of pyridines, an acetate ester, a macrocycle and a carbobicyclic compound. It has a role as a plant metabolite." +46891855,"1,2-dipalmitoyl-sn-glycero-3-phosphoethanol is a phosphatidylethanol in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol(1-)." +53356755,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/26:0)." +65411,"Triptonide is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an anti-inflammatory agent and an immunosuppressive agent. It is a cyclic ketone, an organic heteroheptacyclic compound, a diterpene triepoxide and a butenolide." +70678925,Fe-coproporphyrin III(4-) is a cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has a role as a cofactor. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a Fe-coproporphyrin III. +31373,Tetrachloroethene is a chlorocarbon that is tetrachloro substituted ethene. It has a role as a nephrotoxic agent. It is a chlorocarbon and a member of chloroethenes. +56833654,"(16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a beta-D-glucoside and a monosaccharide derivative." +10907,"Isooctane is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound." +132472337,"(4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate is a hydroxydocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid." +1549069,"Exciton(1+) is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a benzothiazolium ion." +11450478,"Validoxylamine A is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has a role as an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor, a bacterial metabolite, an antibiotic insecticide and an animal metabolite. It is an amino cyclitol and a secondary amino compound. It derives from a validamine. It is a conjugate base of a validoxylamine A(1+)." +13945,2'-deoxycytosine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxycytosine 5'-monophosphate(2-). It is an enantiomer of a 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine. +446260,(2R)-2-hydroxypropylammonium is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol. +71296228,"1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 32:0(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol." +90657895,N-hydroxy-L-polyhomomethioninate is an N-hydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N-hydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N-hydroxy-L-polyhomomethionine. +86583512,"DTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose." +54582243,"Ophioglonol 4'-O-beta-D-glucopyranoside is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a hydroxy homoflavonoid, a homoflavonoid glycoside, a beta-D-glucoside and a monosaccharide derivative. It derives from an ophioglonol." +124035,"6,8-diprenylnaringenin is a trihydroxyflavanone that is (S)-naringenin substituted by prenyl groups at positions 6 and 8. It has a role as a plant metabolite and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +7005065,L-methionine 2-naphthylamide is an L-methionine derivative that is the amide obtained by formal condensation of the carboxy group of L-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a L-methionine derivative. It is an enantiomer of a D-methionine 2-naphthylamide. +91857366,"Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-alpha-D-(1->2)-Manp is an amino trisaccharide comprising N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +129626795,"2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a secondary allylic alcohol. It derives from a prostaglandin H2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion." +25767865,3-[(1-carboxylatovinyl)oxy]benzoate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1-carboxyvinyl)oxy]benzoic acid. +16723449,"Michaolide A is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, an acetate ester, an epoxide, a secondary alcohol and a macrocycle." +70698309,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It has a role as an epitope. +12647,"L-homoserine is the L-enantiomer of homoserine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an enantiomer of a D-homoserine. It is a tautomer of a L-homoserine zwitterion." +11966133,Beta-alanyl-CoA is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. It derives from a beta-alanine. It is a conjugate acid of a beta-alanyl-CoA(3-). +11114482,"Asperpyrone B is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone." +42614123,"Bacillithiol is a thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has a role as an antioxidant, a cofactor and a bacterial metabolite. It is a glycoside, a thiol and a monosaccharide derivative. It is a conjugate acid of a bacillithiol(1-)." +16623,"Hydrocortisone succinate is a derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone). It is a dicarboxylic acid monoester, a hemisuccinate and a tertiary alpha-hydroxy ketone. It derives from a cortisol." +70697807,"C-2'-decoumaroyl-aloeresin G is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor and a plant metabolite. It is a member of chromones, a C-glycosyl compound and an aromatic ether." +3373,"Flumazenil is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine." +5460763,"Alpha-D-fructofuranose 1,6-bisphosphate(4-) is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of alpha-D-fructofuranose 1,6-bisphosphate. It is a conjugate base of an alpha-D-fructofuranose 1,6-bisphosphate." +91972235,(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid. +11430,"Potassium carbonate is a potassium salt that is the dipotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt." +53469,"Tecloftalam is a dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice. It has a role as an antibacterial agent and an agrochemical. It is a dicarboxylic acid monoamide, a tetrachlorobenzene, a dichlorobenzene and a benzanilide fungicide." +9837272,Val-Pro is a dipeptide formed from L-valine and L-proline residues. It has a role as a metabolite. It derives from a L-valine and a L-proline. +70788982,Pasireotide aspartate is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has a role as an antineoplastic agent and a prodrug. It contains a pasireotide(2+). +107475,Val-Val is a dipeptide formed from two L-valine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-valine. +6992102,N(2)-acetyl-L-ornithine zwitterion is an amino acid zwitterion of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a tautomer of a N(2)-acetyl-L-ornithine. +90658267,"3-oxocholesta-4,24-dien-26-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxocholesta-4,24-dien-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxocholesta-4,24-dien-26-oyl-CoA." +135563671,"N-(9Z,12Z,15Z)-octadecatrienoylglycinate is an N-acylglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadecatrienoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadecatrienoylglycine." +6436724,"Citranaxanthin is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions. It has a role as a food colouring. It is an apo carotenoid and an enone." +53478182,"1-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol is a diacylglycerol 40:10 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a diacylglycerol 40:10 and a 1,2-diacyl-sn-glycerol. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +86289095,"Ac-Asp-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence." +23267,5'-hydroxystreptomycin is a streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring) It derives from a streptomycin. +52921634,[3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]3 is a trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages. It derives from a ribitol. +46173457,(S)-methylmalonate semialdehyde is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is a conjugate base of a (S)-methylmalonaldehydic acid. It is an enantiomer of a (R)-methylmalonate semialdehyde. +16824,"Tricamba is a methoxybenzoic acid that is 2-methoxybenzoic acid which is substituted at position 3, 5, and 6 by chlorines. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a methoxybenzoic acid and a trichlorobenzene." +44263849,2-O-(N-acetyl-alpha-D-galactosaminyl)-L-fucitol is a 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage. It is a 2-deoxy-D-galactoside and a disaccharide derivative. +46907874,"1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 9-oxononanoyl respectively. It has a role as a Papio hamadryas metabolite and a human metabolite. It is an aldehyde and a 1,2-diacyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a 9-oxononanoic acid." +16061348,6alpha-hydroxycampestanol is a 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position. It derives from a campestanol. +71464666,Glu-Val-Val is a tripeptide composed of L-glutamic acid and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine. +503737,"Liquiritin is a flavanone glycoside that is liquiritigenin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has a role as a plant metabolite, an anticoronaviral agent and an anti-inflammatory agent. It is a flavanone glycoside, a beta-D-glucoside, a monosaccharide derivative and a monohydroxyflavanone. It derives from a liquiritigenin." +200164,Adipate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipate(1-). +86962,2-oxopimelic acid is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. It derives from a pimelic acid. It is a conjugate acid of a 2-oxopimelate(2-). +72193821,"(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA." +91828255,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide." +22361325,"2-hydroxybehenate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxybehenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 22:0. It derives from a behenate. It is a conjugate base of a 2-hydroxybehenic acid." +17903417,"Isoheptadecanoate is a methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a methyl-branched fatty acid anion, a saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of an isoheptadecanoic acid." +122198260,"(6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid is a member of the class of resolvins that is (6Z,8E,10E,14Z,16E)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 12, and 18R. It is a resolvin, a nonclassic icosanoid, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate." +45266557,Trans-tetradec-11-enoyl-CoA(4-) is tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a trans-tetradec-11-enoyl-CoA. +440641,Beta-D-fructofuranose 6-phosphate is a D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 6-phosphate(2-). +71627159,"(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA." +5353694,"1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine is the cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion." +25242997,"Lespeflorin G8 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 8, methoxy groups at positions 3 and 9 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans." +9548777,Bilane is a linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5. It is a tetrapyrrole fundamental parent and a member of bilanes. +46878435,"Sedoheptulose 1,7-bisphosphate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 1,7-bisphosphate." +90659896,"(11Z)-18-hydroxyoctadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-18-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-18-hydroxyoctadecenoyl-CoA." +91972184,Glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A It is a conjugate base of a glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A. +5311065,"Desmopressin is a synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It has a role as a vasopressin receptor agonist, a renal agent and a diagnostic agent." +45266501,"Bitolterol mesylate is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a methanesulfonate salt, a carboxylic ester, a diester and a secondary alcohol. It contains a bitolterol." +8456,3-tert-butyl-4-hydroxyanisole is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group. It has a role as an antioxidant and a human xenobiotic metabolite. It is a member of phenols and an aromatic ether. +150903,Phe-Arg is a dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-arginine. It is a conjugate base of a Phe-Arg(1+). +503535,3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid is an amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a member of thiophenes and a monocarboxylic acid amide. +126843472,"Chenodeoxycholate 3-O-(beta-D-glucuronide)(2-) is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a chenodeoxycholic acid 3-O-(beta-D-glucuronide)." +25200666,"16-hydroxytabersoninium is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 16-hydroxytabersonine." +92117,"Homocysteic acid is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It derives from a homocysteine." +636429,2-hydroxybenzoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-hydroxybenzoic acid. It is an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from a salicylic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a 2-hydroxybenzoyl-AMP(1-). +39385,"1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether." +11046252,8-oxo-dAMP is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a 2'-deoxyadenosine 5'-monophosphate. It is a conjugate acid of an 8-oxo-dAMP(2-). It is a tautomer of an 8-hydroxy-dAMP. +122164835,Dopamine 4-O-sulfate zwitterion is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 4-O-sulfate. +11711522,Olodaterol hydrochloride is a hydrochloride obtained by combining olodaterol with one equivalent of hydrochloric acid. Used for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an olodaterol(1+). +86583422,4-hydroxy-6-heptadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound. +56833466,"Calysolin I is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a resin glycoside, a tetrasaccharide derivative and a macrocyclic lactone. It derives from a jalapinolic acid." +5478003,"8'-apo-beta,psi-caroten-8'-al is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. It is an enal and an apo carotenoid triterpenoid." +4643300,Glycerone phosphate(2-) is a dianionic form of glycerone phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a dihydroxyacetone. It is a conjugate base of a dihydroxyacetone phosphate. +46224597,"Colistin B sodium methanesulfonate is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a peptide antibiotic and a polymyxin. It contains a colistimethate B(5-). It derives from a colistin B." +25320821,16(S)-HETE is a 16-HETE in which the chiral centre at position 16 has S-configuration. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 16(S)-HETE(1-). It is an enantiomer of a 16(R)-HETE. +6474554,"Rhinacanthin C is a naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a carboxylic ester, an enol, an enoate ester and a hydroxy-1,4-naphthoquinone." +129011058,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-2,5-anhydro-D-Man is a branched amino pentadecasaccharide comprising beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (1->4) and (1->6), to the galactosyl residue of which are linked (1->3) two units of beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc themselves linked (1->3). Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022)." +86290045,Desferrialbomycin delta1 is a member of the class of desferrialbomycins in which the pyrimidone moiety is substituted by an oxo group at position 4. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta1. It is a conjugate acid of a desferrialbomycin delta1(3-). +56927855,"N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol." +70678919,"1-palmitoyl-2-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite." +71296219,N-hexadecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate base of a N-hexadecanoylsphingosine 1-phosphate. +25245454,Rifamycin SV(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a rifamycin SV. +811,Itaconic acid is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has a role as a fungal metabolite and a human metabolite. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of an itaconate(2-). +44560848,"1-(4-hydroxyphenyl)-7-phenyl-(6E)-hept-6-en-3-one is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of phenols." +5281066,Azatadine maleate is the dimaleate salt of azatadine. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains an azatadine. +10221549,"Beta-D-GlcpNAc-(1->2)-D-Manp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It is a glycosylmannose derivative, an amino disaccharide and a member of acetamides." +94216,3-hydroxylauric acid is a medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid; associated with fatty acid metabolic disorders. It is a medium-chain fatty acid and a 3-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-hydroxylaurate. +643976,"FMN is a flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester. It has a role as a coenzyme, a bacterial metabolite, a human metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a FMN(3-)." +6993105,His-His is a dipeptide formed from two L-histidine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-histidine. +6441679,"Colnelenic acid is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. It is a straight-chain fatty acid, a long-chain fatty acid and a divinyl ether fatty acid. It is a conjugate acid of a colnelenate." +10932172,N-heptanoylglycine is an N-acylglycine with an acyl group that is heptanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a heptanoic acid. +5158281,"2,5-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 5. It derives from a benzoate. It is a conjugate base of a 2,5-dimethylbenzoic acid." +78243717,"PFI-3 is an azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. It is a member of pyridines, an azabicycloalkane, a member of phenols and an enone." +139291703,Iodipamide dimeglumine is an organoammonium salt obtained by reaction of adipiodone with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. It is a contrast agent used in diagnostic imaging. It has a role as a radioopaque medium. It contains an adipiodone(2-). +129626607,Poly(ribitol phosphate) polyanion is the polyanion of poly(ribitol phosphate) arising from global deprotonation of phosphate OH groups in the repeating units. It is an organophosphate oxoanion and a member of poly(ribitol phosphate)s. It is a conjugate base of a poly(ribitol phosphate). +8357,"3,4,5-trimethoxybenzoic acid is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate." +9854012,"Cangrelor is a nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of adenosines, a nucleoside triphosphate analogue, an organofluorine compound, an aryl sulfide, an organochlorine compound and a secondary amino compound. It is a conjugate acid of a cangrelor(4-)." +11240191,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide." +6259,Phenacyl bromide is an alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. It has a role as a metabolite. It is an alpha-bromoketone and a member of acetophenones. +443474,"Abietol is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18. It derives from a hydride of an abieta-7,13-diene." +1145,"Trimethylamine N-oxide is a tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has a role as an osmolyte, a metabolite and an Escherichia coli metabolite. It derives from a trimethylamine." +68294649,4-(3-methylbut-2-enyl)-L-abrine is a methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine zwitterion. +53356209,"(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, an aldehyde, a primary alcohol, a secondary alcohol and a member of guaiacols." +443655,Peonidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a peonidin 3-O-beta-D-glucoside. +445395,"FMNH2 is the reduced 1,5-dihydro form of flavin mononucleotide. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a FMNH2(2-) and a FMNH2(3-)." +10368940,2-hydroxy-dATP is a purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine. It is a conjugate acid of a 2-hydroxy-dATP(3-). +25244229,"Cis-trihomoaconitic acid is a tricarboxylic acid that consists of hex-1-ene having three carboxy groups located at positions 1, 2 and 6 (the Z-geoisomer). It is a conjugate acid of a cis-trihomoaconitate(3-)." +52951749,"Pedunculosumoside G is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonol." +71627190,"1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate." +122391283,"Aflatoxin B1 dialdehyde(1-) is a phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dialdehyde and a phenolate anion. It is a conjugate base of an aflatoxin B1 dialdehyde." +91857880,Alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a six-membered branched glucosamine oligosaccharide consisting of five D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino hexasaccharide. +129029,"Ovothiol C is a L-histidine derivative that is N,N-dimethyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, an antioxidant and a radical scavenger. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol C zwitterion." +66416,17beta-estradiol 3-sulfate is a steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has a role as a mammalian metabolite. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-sulfate(1-). +6398448,L-selenocysteinate(1-) is a selenocysteinate(1-). It is a conjugate base of a L-selenocysteine. It is a conjugate acid of a L-selenocysteinate(2-). It is an enantiomer of a D-selenocysteinate(1-). +23681451,"Fosinopril sodium is the sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It contains a fosinopril(1-)." +56663001,"(+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol is a natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a primary alcohol and a secondary alcohol." +126456441,"4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of a 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-)." +53262353,N-acetyl-alpha-D-muramoyl-L-alaninate is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-muramoyl-L-alanine. +25244806,UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-) is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine. +53477586,"Dehydroepiandrosterone 7-O-(carboxymethyl)oxime is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has a role as an immunological adjuvant. It is a ketoxime and a 3beta-hydroxy-Delta(5)-steroid. It derives from a dehydroepiandrosterone." +132472324,"7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid is a docosanoid that is (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate." +135573953,IDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate (IDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IDP. +14213223,"(+)-larreatricin is an antiviral lignan isolated from the creosote bush, Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5 (the 2R,3R,4S,5R stereoisomer). It has a role as an antiviral agent and a metabolite. It is a lignan, a member of oxolanes and a member of phenols." +5281167,"(Z)-hex-3-en-1-ol is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance." +5281234,"Zeinoxanthin is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene." +9799386,3-O-feruloyl-D-quinic acid is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid. +71581066,(3S)-3-hydroxy-L-arginine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-arginine It is a conjugate acid of a (3S)-3-hydroxy-L-arginine. +56955914,"Emericellamide C is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." +91820169,"Reduced coenzyme F420-(gamma-Glu)n polyanion is a polyanionic polymer obtained by global deprotonation of the carboxy and phosphate groups of reduced coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It is a carboxylic acid anion, a dialkyl phosphate anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin." +44593486,"7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone and a disaccharide derivative. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone." +5282724,Trans-2-decenoic acid is a 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has a role as a human metabolite. It is a conjugate acid of a (2E)-decenoate. +146170794,Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-ArafOCH2CH2NH2 is a synthetic glycoside that consists of the branched hexasaccharide beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf having a 2-aminoethyl moiety at the reducing-end anomeric centre. It is a hexasaccharide derivative and a glycoside. It derives from a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf. +6526396,"Cefpodoxime proxetil is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as a prodrug and an antibacterial drug. It is a carboxylic ester, a cephalosporin and a carboxylic acid. It derives from a cefpodoxime and a 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium." +5282181,"Alfacalcidol is a member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has a role as a bone density conservation agent. It is a member of D3 vitamins, a seco-cholestane, a hydroxycalciol and a diol. It derives from a calciol." +70679016,"1-deoxy-11beta-hydroxypentalenic acid is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-hydroxy monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate." +135659024,7-methyl-GTP is a guanosine 5'-phosphate. It derives from a GTP. It is a conjugate base of a 7-methyl-GTP(1+). It is a conjugate acid of a 7-methyl-GTP(3-). +57689798,"1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic." +92136203,"Alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide." +122164863,2-(2-methylthio)ethylmaleate(2-) is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(2-methylthio)ethylmaleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthio)ethylmaleic acid. +22501452,2-pyridylacetylglycine is an N-acylglycine in which the acyl group is specified as 2-pyridylacetyl. It has a role as a metabolite. It is a member of pyridines and a N-acylglycine. +86290061,Eprazinone(2+) is an organic cation obtained by protonation of the two tertiary amino groups of eprazinone. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an eprazinone. +56926115,"Withalongolide D is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 19 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid." +2915,Cystamine is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an organic disulfide and a primary amino compound. It derives from a cysteamine. +14034680,"Arugosin B is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a dibenzooxepine, a cyclic ketone, a polyphenol and a lactol." +135398013,"Akuammicine(1+) is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of an akuammicine." +44140593,"Tris(2,2'-bipyridine)ruthenium(II) dichloride is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It is an organic chloride salt and a ruthenium coordination entity. It contains a 2,2'-bipyridine and a tris(2,2'-bipyridine)ruthenium(II)." +42607303,"Eoxin C4 is a leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a glutathione and a (5Z,8Z,10E,12E)-icosatetraenoic acid." +77993,"Eletriptan is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+)." +14160510,"Gibberellin A72 is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +6931523,"N-acetyl-L-tyrosinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tyrosine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-tyrosine." +45266618,Prostaglandin H2(1-) is conjugate base of prostaglandin H2. It has a role as a human metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a prostaglandin H2. +2733294,(E)-hex-2-enyl acetate is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol. +25244968,Hydrogen phosphonatoacetate(2-) is a monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate. It is a conjugate base of a phosphonoacetic acid. +189169,"2,5-S,S'-dicysteinyldopa is an L-tyrosine derivative that is L-DOPA in which the hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa." +53262393,Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +12793,Phenyl phosphate is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has a role as a mouse metabolite. +135398635,Guanosine is a purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a fundamental metabolite. It is a purines D-ribonucleoside and a member of guanosines. It derives from a guanine. +200480,"(+)-pronuciferine is an isoquinoline alkaloid isolated from Berberis coletioides. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a cyclic ketone and an organic heterotetracyclic compound." +118987293,"N(6)-carbamoylmethyl-2'-deoxyadenosine 5'-monophosphate is a nucleoside monophosphate analogue that is dAMP in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, a monocarboxylic acid amide, a glycine derivative and an amino acid amide. It derives from a 2'-deoxyadenosine 5'-monophosphate." +14017,(aminomethyl)phosphonic acid is a member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of an (aminomethyl)phosphonate(1-). +121596242,"12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA." +441135,"4-carboxy-4'-sulfoazobenzene is a member of the class of azobenzenes that is azobenzene in which the para position of one of the phenyl groups is substituted by a carboxy group, whilst that of the other phenyl group is substituted by a sulfo group. It is a sulfobenzoic acid, a monocarboxylic acid and a member of azobenzenes. It is a conjugate acid of a 4-carboxylato-4'-sulfonatoazobenzene." +510,"Cyclotriphosphoric acid is the cyclic anhydride of triphosphoric acid. It is a phosphorus oxoacid, an inorganic heterocyclic compound and a cyclic phosphorus acid anhydride. It is a conjugate acid of a cyclotriphosphate(3-)." +54710088,"3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid." +455961,"Trikendiol is a gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has a role as a marine metabolite, an animal metabolite and an anti-HIV-1 agent. It is a pyrroline, a gamma-lactam, a tertiary alcohol and a diol." +11480010,Scytalidamide A is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. +16211258,"Sodium molybdate dihydrate is a hydrate that is the dihydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous)." +86289832,"(3R,11R)-3,11-dihydroxylauric acid is an (omega-1)-hydroxy fatty acid that is (11R)-11-hydroxylauric acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from an (11R)-11-hydroxylauric acid." +178795,"2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group. It is a quinoxaline derivative, an aromatic ether, a monocarboxylic acid and an organochlorine compound." +54675868,"(2E,4Z)-2-hydroxymuconate(2-) is a dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group. It is a conjugate base of a (2E,4Z)-2-hydroxymuconic acid." +22848362,(S)-haloxyfop is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has S configuration. It is the least-active enantiomer of the (racemic) herbicide haloxyfop. It is a conjugate acid of a (S)-haloxyfop(1-). It is an enantiomer of a haloxyfop-P. +91854022,"Alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-alpha-D-Glcp is a glucotetraose consisting of an alpha-D-glucopyranosyl group, two beta-D-glucopyranosyl groups, and a further alpha-D-glucopyranosyl group joined in sequence by three (1->3) glycosidic bonds. It is an oligosaccharide and a glucotetraose." +10182969,"Apixaban is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a pyrazolopyridine, a member of piperidones, a lactam and an aromatic ether." +15983957,"Isopentenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isopentenyl diphosphate." +2797,"Clofibric acid is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It derives from an isobutyric acid." +6395,Methanesulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a one-carbon compound. It is a conjugate acid of a methanesulfonate. +90659893,(R)-crotonylcarnitine is a O-butenoyl-L-carnitine in which the acyl group is specified as crotonyl. It is an O-butenoyl-L-carnitine and a (2E)-enoyl-L-carnitine. It derives from a crotonic acid. +5282901,2-hydroxytridecanoic acid is a 2-hydroxy fatty acid that is tridecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a tridecanoic acid. +86290162,N-lignoceroyl-D-galactosylsphingosine is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It derives from a tetracosanoic acid. +4452,"N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a tertiary amino compound and a member of monochlorobenzenes." +86290145,"3-oxodotriacontanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxodotriacontanoyl-CoA (3-oxolacceroyl-CoA); major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodotriacontanoyl-CoA." +123131570,"N,N-dihydroxy-L-hexahomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxyhexahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-hexahomomethionine." +91852740,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and a carbohydrate acid derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-)." +91852198,"Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Glcp is an amino tetrasaccharide consisting of 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and beta-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino tetrasaccharide and a member of acetamides." +72551581,"(2E,13Z)-icosadienoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-icosadienoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-icosadienoyl-CoA(4-)." +6437086,Linoleylanilide is a fatty amide conjugate of linoleic acid and aniline. It is an anilide and a fatty amide. It derives from a linoleic acid. +40490686,"(5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid." +20849114,Coproporphyrinogen III(4-) is tetracarboxylate anion of coproporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coproporphyrinogen III. +60060294,"(5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid is a hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a secondary allylic alcohol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate." +171548,"Biotin is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a prosthetic group, a coenzyme, a nutraceutical, a B vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a biotinate." +10004842,"Zhankuic acid A is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid, a steroid acid, a monocarboxylic acid and an ergostanoid." +138388141,"Cyclic AMP-AMP-GMP(3-) is a cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3." +49852348,"N-hydroxy-L-isoleucine is an N-hydroxyamino acid that is derived from L-isoleucine. It is a hydroxy-L-isoleucine, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid. It is a conjugate acid of a N-hydroxy-L-isoleucinate." +52921996,"(4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid." +5281857,"Geranylhydroquinone is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid." +45266721,"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA." +73729049,"(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine." +91825673,"(6Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of a (6Z,11E)-octadecadienoyl-CoA(4-)." +134820091,"(S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+) is an ammonium ion derivative resulting from the protonation of one of the amino groups of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine. The major species at pH 7.3. It is a conjugate acid of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine." +2092,"Alfuzosin is a monocarboxylic acid amide, a tetrahydrofuranol and a member of quinazolines. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist." +216866,"(1S,2R)-nortilidine is a ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for (1S,2R)-nortilidine, being metabolised to it by the liver. It has a role as a drug metabolite and an opioid analgesic. It is an enantiomer of a (1R,2S)-nortilidine." +84265,N-acetyl-alpha-D-galactosamine is an N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-D-galactosamine. +236666,"Delta(1)-dihydrotestosterone is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has a role as an anabolic agent. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid." +7019934,N-glutaryl-L-phenylalanine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of N-glutaryl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative. +71581256,"(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA." +72193741,"Riboflavin cyclic 4',5'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is a conjugate base of a riboflavin cyclic 4',5'-phosphate." +126456473,"(4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate." +10042663,"15(R)-HPETE is a HPETE that is (5Z,8Z,11Z,13E,15R)-icosa-5,8,11,13-tetraenoic acid with the hydroperoxy group located at position 15 (the R-enantiomer). It is a conjugate acid of a 15(R)-HPETE(1-). It is an enantiomer of a 15(S)-HPETE." +65545,"16alpha-hydroxytestosterone is a C19-steroid that is testosterone in which the hydrogen at the 16alpha position has been replaced by a hydroxy group. It has a role as an androgen. It is a 3-oxo-Delta(4) steroid, a 16alpha-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid, an androstanoid, a diol and a secondary alcohol. It derives from a testosterone." +45266680,(R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is an organophosphate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid. +70678758,"TMC-89A is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is a secondary alcohol, a primary alcohol, an epoxide, a ketone and a dicarboxylic acid diamide." +91849364,"Alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 13 lipopolysaccharide (LPS) core region. Structural variations can occur: the alpha-LD-Hep substituent linked (1->7) to alpha-LD-Hep6PEtn may be further substituted (1->7) by a beta-D-GalAN residue; if so, then the [alpha-LD-Hep-(1->2)-alpha-DD-Hep branch linked (1->2) to alpha-D-GalA may be absent." +132282512,"Trp-Gly-Ile-His-His is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope." +6202,Thiamine hydrochloride is a hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It is a thiamine and a hydrochloride. It contains a thiamine(2+). +4442137,Sulforhodamine G anion is an anionic fluorescent dye derived from sulforhodamine. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye. +11954194,(+)-8'-hydroxyabscisic acid is the 8'-hydroxylated derivative of (+)-abscisic acid. It derives from a 2-cis-abscisic acid. It is a conjugate acid of a (+)-8'-hydroxyabscisate. +6992128,Ala-Leu zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu. +45266569,"2-methylbutanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylbutanoyl-CoA." +121232675,"Cangorinine E-1 is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +21993141,"9,10-dihydroxystearate is a long-chain fatty acid anion that is the conjugate base of 9,10-dihydroxystearic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9,10-dihydroxyoctadecanoic acid." +4174,"Metyrapone is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor." +45479415,"2-imino-3-(indol-3-yl)propanoate is a monocarboxylic acid anion that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a 2-imino-3-(indol-3-yl)propanoic acid and a 2-iminio-3-(indol-3-yl)propanoate." +71496458,"Osimertinib is a member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of indoles, an aminopyrimidine, a biaryl, a secondary amino compound, a tertiary amino compound, a monomethoxybenzene, a member of acrylamides, a substituted aniline and a secondary carboxamide. It is a conjugate base of an osimertinib(1+)." +60837,"Irinotecan hydrochloride hydrate is a hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan hydrochloride (anhydrous)." +11146,Tristearoylglycerol is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid. +13967629,(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which four units of the monomer are linked together by three ester bonds. It has a role as a fungal metabolite. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. +25201076,16-methoxytabersoninium(1+) is conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group. It is a conjugate acid of a 16-methoxytabersonine. +86289856,"Bhos#36 is an omega-hydroxy fatty acid ascaroside that is oscr#36 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#36 and a (3R)-3,20-dihydroxyicosanoic acid. It is a conjugate acid of a bhos#36(1-)." +5486692,"Methoxysuccinyl-Ala-Ala-Pro-Val chloromethyl ketone is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid." +91828224,Alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide. +76953,"MTIC is a monocarboxylic acid amide that is dacarbazine in which one of the methyl groups is replaced by a hydrogen. It is the active metabolite of dacarbazine, and is also produced by spontaneous hydrolysis of temozolomide in the body. It has a role as an alkylating agent and an antineoplastic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative." +6688,Quinizarin is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye. +56052,"4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attacehd to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol." +71728443,"2,3-dioleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which the 2- and 3-acyl groups are both specified as oleoyl. It is a 2,3-diacyl-sn-glycerol and a dioleoylglycerol. It derives from an oleic acid. It is an enantiomer of a 1,2-dioleoyl-sn-glycerol." +49859692,Tetrahexadecanoyl cardiolipin is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid. +139036271,"PFE-PKIS 18 is a member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively. It is a sulfone, a secondary amino compound, a member of pyrimidines, a member of oxindoles and a member of (trifluoromethyl)benzenes." +86289152,"1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate." +126946,"Hyrtial is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a scalarane sesterterpenoid, an enal and an acetate ester." +51351756,"Glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-)." +6043,"2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin." +34766,"Ethiofencarb is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 2-[(ethylsulfanyl)methyl]phenol." +53481450,10-HETE is a HETE that is arachidonic acid carrying a hydroxy substituent at position 10. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 10-HETE(1-). +160520,"5beta-cholestane-3alpha,7alpha,12alpha-triol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane." +135419185,"Sodium 8-bromo-3',5'-cyclic GMP is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a protein kinase G agonist and a muscle relaxant. It contains an 8-bromo-3',5'-cyclic GMP(1-)." +119058156,"(2E,5Z)-octadienoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,5Z)-octadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-octadienoyl-CoA." +71627225,"(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA." +6443665,"Hydroxysafflor yellow A is a C-glycosyl compound that is 3,4,5-trihydroxycyclohexa-2,5-dien-1-one which is substituted by beta-D-glucosyl groups at positions 2 and 4, and by a p-hydroxycinnamoyl group at position 6. It is the main bioactive compound of a traditional Chinese medicine obtained from safflower (Carthamus tinctorius). It has a role as an anti-inflammatory agent, an antioxidant, a platelet aggregation inhibitor, an antineoplastic agent, a radical scavenger, an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor, a neuroprotective agent and a plant metabolite. It is a C-glycosyl compound, a member of phenols, an enone and an enol." +448962,"1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has a role as a hapten. It is a monocarboxylic acid amide, a piperidinium ion and a member of benzamides." +23427219,"Cystodytin F is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enone, an enamide, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid." +3283,"Diethyl ether is an ether in which the oxygen atom is linked to two ethyl groups. It has a role as an inhalation anaesthetic, a non-polar solvent and a refrigerant. It is a volatile organic compound and an ether." +636970,"Camalexin is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has a role as a metabolite. It is an indole phytoalexin and a member of 1,3-thiazoles." +86289939,S-(5-histidyl)cysteine sulfoxide dizwitterion is an L-alpha-amino acid zwitterion formed from S-(5-histidyl)cysteine sulfoxide by transfer of protons from the two carboxy to the two amino grousp; major species at pH 7.3. It derives from a L-histidine zwitterion and a L-cysteine zwitterion. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide. +54669754,"(1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide." +3455,"Vanoxerine is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an organofluorine compound, a tertiary amino compound and an ether. It is a conjugate base of a vanoxerine(2+)." +91862393,"Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Galp is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc." +6781,"Diethyl phthalate is the diethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester, a diester and an ethyl ester." +132472322,"(8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a S-substituted L-cysteine, a dicarboxylic acid, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-)." +101712250,"Triptobenzene D is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid." +53262322,"(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+) is an ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3. It is a conjugate acid of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol." +12251,"Methoxyacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has a role as a human xenobiotic metabolite, an apoptosis inducer, a mutagen and an antineoplastic agent. It is a monocarboxylic acid and an ether. It derives from an acetic acid. It is a conjugate acid of a methoxyacetate." +5491675,"Cyanidin 3,7-di-O-beta-D-glucoside is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 7. It is a beta-D-glucoside and an anthocyanin cation. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3,7-di-O-beta-D-glucoside betaine." +46224576,"Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a highly branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative, an amino nonasaccharide and a glucosamine oligosaccharide." +91972213,"(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-)." +9973,4-fluorobenzoic acid is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate. +16126792,DTDP-D-glucuronate is a member of glucuronates and a dTDP-sugar. It has a role as a mouse metabolite. It derives from a D-glucuronate. +86289124,"3-sulfolactaldehyde is an alkanesulfonic acid that is propanal carrying hydroxy and sulfo substituents at positions 2 and 3 respectively It is an alkanesulfonic acid, a secondary alcohol and a member of propanals. It derives from a propanal. It is a conjugate acid of a 3-sulfolactaldehyde(1-)." +7672,Phenyl isocyanate is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of benzenes. +102515502,"17-(4-hydroxyphenyl)heptadecanoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. It is an adenosine 5'-phosphate, an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 17-(4-hydroxyphenyl)heptadecanoic acid. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-)." +122391300,N-oleoyl-L-serinate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-serine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It is a conjugate base of a N-oleoyl-L-serine. +71728455,"L-erythro-3-methylmalyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is a conjugate base of a L-erythro-3-methylmalyl-CoA." +12313756,"Oplodiol is a carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by hydroxy groups at positions 1 and 4, an isoopropyl group at position 7, and by methyl groups at positions 1 and 4a (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid plant metabolite. It has a role as a plant metabolite. It is a tertiary alcohol, a secondary alcohol, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes." +91826566,"4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one is a beta-lactone carrying non-8-en-1-yl and 2-(2-methyl-1,3-thiazol-4-yl)ethyl substituents at positions 3 and 4 respectively. It is a beta-lactone, an olefinic compound and a member of 1,3-thiazoles." +5281319,"Cucurbitacin E is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is a cucurbitacin and a tertiary alpha-hydroxy ketone." +445434,"Microcystin-LR is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. It has a role as a bacterial metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a xenobiotic and an environmental contaminant." +5280497,Thromboxane A2 is a thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has a role as a mouse metabolite. It is an epoxy monocarboxylic acid and a thromboxanes A. It is a conjugate acid of a thromboxane A2(1-). +11963512,"N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid is a C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has a role as an epitope. It is a monocarboxylic acid, a tertiary amine and a C-nitro compound. It derives from a hydride of a trans-stilbene." +3033674,"Fluazifop-P-butyl is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. It has a role as an agrochemical, a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It derives from a fluazifop-P. It is an enantiomer of a (S)-fluazifop-butyl." +46931167,[->2)-beta-Man-(1->2)-alpha-Man-(1->2)-[alpha-Glc-(1->3)]-alpha-Man(1->2)-alpha-Man(1->3)-beta-GlcNAc-(1->]2 is a dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1. It has a role as an antigen. +169433,11-hydroxylauric acid is a medium-chain fatty acid that is lauric acid substituted at position 11 by a hydroxy group. It has a role as a metabolite. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of an 11-hydroxylaurate. +91850374,D-Manp-(1->2)-D-Araf-(1->5)-D-Araf is a trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. It derives from a D-Manp-(1->2)-D-Araf. +1101514,"N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 4-ethylphenyl and 3-nitrobenzamido groups respectively. It is a member of 1,3-benzoxazoles, a member of benzamides and a C-nitro compound." +12308714,"Azadiradione is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has a role as a plant metabolite, an antimycobacterial drug and an anti-inflammatory agent. It is a limonoid, a tetracyclic triterpenoid, an acetate ester, a cyclic terpene ketone and a member of furans." +56927831,Monosodium D-glutamate is an optically active form of monosodium glutamate having D-configuration. It contains a D-glutamate(1-). It is an enantiomer of a monosodium L-glutamate. +70678941,"Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +24883467,"Clopidogrel sulfate is an organoammonium sulfate salt and an azaheterocycle sulfate salt. It has a role as a P2Y12 receptor antagonist, a platelet aggregation inhibitor and an anticoagulant. It contains a clopidogrel." +118987345,S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(1-hydroxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione. +5731061,"Ribozinoindole-1 is a triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and an organic sulfide." +121225510,"6'-amino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly." +6508724,"FM 1-43 dye is an organic bromide salt, a quaternary ammonium salt, a tertiary amine and a pyridinium salt. It has a role as a fluorochrome. It contains a FM 1-43(2+)." +11577870,"Pyribencarb is a carbamate ester that is the methyl ester of (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamic acid. A fungicide having excellent activity against a wide range of plant pathogenic fungi, especially gray mould diseases caused by Botrytis cinerea. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate fungicide and a methyl (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate." +52952216,"6-acetylnimbandiol is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid and a methyl ester." +91852943,"Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid and an oligosaccharide sulfate." +91850575,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalNAc-OH is a glycosyl alditol derivative consisting of N-acetyllactosamine and N-acetyl-D-galactosaminitol joined in sequence by a (1->6) glycosidic bond. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a N-acetyllactosamine." +91848774,"Beta-D-GlcpNAc-(1->4)-[beta-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine." +9543124,"4-carboxylato-4'-sulfonatoazobenzene is a benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is a member of benzenesulfonates, a monocarboxylic acid anion and a member of azobenzenes. It is a conjugate base of a 4-carboxy-4'-sulfoazobenzene." +70698396,N-docosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +132274132,Ara6-ANSSFAP is a glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group. +72204814,"Aspirin-triggered resolvin D5 is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid." +91856620,Alpha-L-Fucp-(1->3)-D-mannitol is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an O-acyl carbohydrate and an alpha-L-fucoside. It derives from a D-mannitol. +45266587,"2,3-didehydropimeloyl-CoA(5-) is pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 2,3-didehydropimeloyl-CoA." +6683,"Purpurin is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite." +45480544,1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(sn-glycero-3-phospho)-1D-myo-inositol. +501254,"(R)-lisofylline is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (S)-lisofylline." +7146,2-phenylpropanal is a member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3. +10251,Flavanone is the simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4. It derives from a hydride of a flavan. +11163,Glycylglycine is a dipeptide formed from glycine residues. It has a role as a human metabolite. It derives from a glycine. It is a tautomer of a glycylglycine zwitterion. +11953841,UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine is a UDP-amino sugar having N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-). +14605946,"Isobemisiose is a glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is a glucotriose and a glycosyl glycoside derivative." +66636864,(S)-sertaconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It contains a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole nitrate. +122391307,"(8Z,11Z,14Z)-10-hydroperoxyicosatrienoate is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid." +71627234,"3,6-diaminoacridine(2+) is an acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine. It is a conjugate acid of a 3,6-diaminoacridine(1+)." +68289416,"Ipflufenoquin is a member of the class of quinolines that is quinoline substituted by a methyl group, 3-fluoro-2-(2-hydroxypropan-2-yl)phenoxy group, fluoro group and fluoro group at positions 2, 3, 7 and 8, respectively. It is a fungicide being developed by Nippon-Soda Co. Ltd (Japan) which has stable efficacy against a wide range of plant diseases, such as gray mold, scab and rice blast. It has a role as a fungicide. It is a member of quinolines, an organofluorine compound, an aromatic ether and a member of benzyl alcohols." +197060,"Ibogaine is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a methoxy group. It has a role as a plant metabolite, an inhibitor, a hallucinogen and a oneirogen. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and an aromatic ether. It derives from an ibogamine. It is a conjugate base of an ibogaine(1+)." +6436605,"(1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles." +121225521,"5-O-phosphono-2-deoxyribosyl-(3->5)-2-deoxyribose is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite." +40854,"Oxfendazole is a member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has a role as an antinematodal drug. It is a sulfoxide, a member of benzimidazoles and a carbamate ester. It derives from a fenbendazole." +440080,1-kestose is a trisaccharide found in vegetables consisting of beta-D-fructofuranose having beta-D-fructofuranosyl and alpha-D-glucopyranosyl residues attached at the 1- and 2-positions respectively. +53477666,Ethyl-CTP is an organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol. It derives from an ethanol and a CTP. +54672241,"Purpurester B is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a gamma-lactone, a member of 2-benzofurans and a member of catechols." +667639,"Piceatannol is a stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has a role as a protein kinase inhibitor, a tyrosine kinase inhibitor, an antineoplastic agent, a plant metabolite, a hypoglycemic agent and an apoptosis inducer. It is a stilbenol, a member of resorcinols, a member of catechols and a polyphenol. It derives from a hydride of a trans-stilbene." +151438,"N,N-dimethylethanolamine phosphate is the N,N-dimethyl derivative of ethanolamine phosphate. It has a role as a human metabolite. It is a conjugate acid of a N,N-dimethylethanolamine phosphate(1-)." +46878397,ADP-L-glycero-D-manno-heptose(2-) is dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-L-glycero-D-manno-heptose. +72193754,"Trans-2-octenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-octenedioyl-CoA." +439351,"3-dehydroquinic acid is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a 4-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate." +119543,"2-(glutathion-S-yl)-1,4-hydroquinone is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-)." +22833596,O-tiglylcarnitine is an O-acylcarnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It has a role as a human metabolite. It derives from a tiglic acid. It is a tautomer of a 2-ethylacryloylcarnitine. +137553754,Archaeal dolichyl beta-D-glucuronosyl-(1->4)-alpha-D-glucosyl phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate groups of archaeal dolichyl beta-D-glucuronosyl-(1->4)-alpha-D-glucosyl phosphate; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an organophosphate oxoanion and a carbohydrate acid derivative anion. It derives from an archaeal dolichol. +16149436,DT8 is an oligonucleotide comprised of eight thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue. +11325858,"Eupaheliangolide A is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an enone and a sesquiterpene lactone. It derives from a tiglic acid." +96807,"N-(2,4-dinitrophenyl)-L-proline is the L-stereoisomer of N-(2,4-dinitrophenyl)proline, a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a member of pyrrolidines, a C-nitro compound, a L-proline derivative and a non-proteinogenic L-alpha-amino acid." +22118467,"1-phenylpropan-1-aminium is a primary ammonium ion that is the conjugate acid of 1-phenylpropan-1-amine, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 1-phenylpropan-1-amine." +118987291,GGTI-2133 free base(1+) is an organic cation obtained by protonation of GGTI-2133 free base. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GGTI-2133 free base. +449008,"1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +6852390,"6beta-hydroxycortisol is a C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a mammalian metabolite, a human metabolite and a probe. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisol." +24798683,"Precorrin-6Y is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of a precorrin-6Y(6-)." +91825672,"(6Z,11E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,11E)-octadecadienoyl-CoA." +46891875,"1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion." +26116698,"Prostaglandin B3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B3." +12254396,"6-chlorotrimethoprim is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-chloro substituent. It is an aminopyrimidine and an organochlorine compound. It derives from a trimethoprim." +3080928,"(3R,4S)-BW 245C is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3R,4S)-enantiomer of BW 245C. It is an enantiomer of a (3S,4R)-BW 245C." +119133,N-(3-oxohexanoyl)homoserine lactone is a N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone. It is a N-acyl homoserine lactone and a secondary carboxamide. It derives from a 3-oxohexanoic acid. +180550,"(2S)-5,7-dihydroxy-6,8-dimethylflavanone is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It derives from a (2S)-flavanone." +65115,4-nitrophenyl-beta-D-galactoside is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a monosaccharide derivative. +121596233,1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as octadec-1-enyl. It is a tautomer of a 1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine. +99650675,"(R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (R)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is an ether lipid, a diester and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester." +25271614,3-hydroxyhexacosanoic acid is a 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides. It is a 3-hydroxy monocarboxylic acid and a 3-hydroxy fatty acid. It derives from a hexacosanoic acid. +75019,"3-(3,4-dimethoxyphenyl)propanoic acid is a monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. It is a monocarboxylic acid and a dimethoxybenzene. It derives from a propionic acid." +118753213,17-epiestriol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 3-O-(beta-D-glucuronide)(1-). +5092,Rolipram is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. +146170800,"8-(3-hydroxypropyl)-7-methyllumazine is a pteridine that is lumazine substituted with a 3-hydroxypropyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine." +5281067,"Brompheniramine maleate is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a brompheniramine." +16723569,"Michaolide G is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle." +36304,"2,3,4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes." +33557,"Sodium azide is the sodium salt of hydrogen azide (hydrazoic acid). It has a role as a mutagen, an antibacterial agent and an explosive. It contains an azide anion." +2724065,"Acid red 26 is an organic sodium salt that is the disodium salt of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. Its use is largely confined to Masson's trichrome, where it gives a slight orange shading to the red of the cytoplasmic structures. It has a role as a histological dye, a cardiotoxic agent and a carcinogenic agent. It contains a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate." +3011698,"Crambescidin 826 is an organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent and a marine metabolite. It is a member of guanidines, an alkaloid, a carboxylic ester, a spiro compound, an organic heteropentacyclic compound, a primary amino compound and a monocarboxylic acid amide." +135564864,"Fosaprepitant dimeglumine is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-)." +14054107,"Methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate is a phenylalanine derivative that is methyl 4-nitrophenylalaninate substituted by a tert-butoxycarbonyl group at the amino nitrogen. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine and a tert-butanol." +66765211,"1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of phenols, a dimethoxybenzene, a secondary alcohol and a primary alcohol. It derives from a guaiacylglycerol." +6971092,"(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is the (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate." +78358487,"Jacoline is a pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amino compound. It derives from a senecionine." +5280362,Quercetin 3-sulfate is a quercetin sulfate with a sulfo group at position 3. It is a tetrahydroxyflavone and a quercetin sulfate. It is a conjugate acid of a quercetin 3-sulfate(2-). +13983929,"9,11,15-octadecatrienoic acid is any octadecatrienoic acid with three double bonds at positions 9, 11 and 15. It is a conjugate acid of a 9,11,15-octadecatrienoate." +70680352,"3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydocosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydocosanoyl-CoA." +25202430,CDP-alpha-D-abequose(2-) is a CDP-D-abequose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-alpha-D-abequose. +70697796,"Sinularolide E is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol." +5319688,"2'-O-methylisoliquiritigenin is a member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has a role as a metabolite. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It derives from an isoliquiritigenin." +70678765,"TMC-96 is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isovaleroyl)threonylleucinyl group. It is a proteasome inhibitor isolated from Saccharothrix. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a primary alcohol, a secondary alcohol, a ketone, an epoxide and a monocarboxylic acid amide." +127370,N(2)-succinyl-L-ornithine is a N2-acyl-L-ornithine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-succinyl-L-ornithinate(1-). +10743150,"Candelalide B is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a secondary alcohol, a member of 4-pyranones and a ketene acetal." +5319886,"Quercetin 3-beta-gentiotrioside is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a trisaccharide derivative." +165609,"14-demethyllanosterol is a 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a lanosterol." +99291,L-alpha-phenylglycine is the S stereoisomer of alpha-phenylglycine. It is an enantiomer of a D-alpha-phenylglycine. It is a tautomer of a L-alpha-phenylglycine zwitterion. +103950,9-methyldecan-1-ol is a fatty alcohol that is decan-1-ol in which one of the hydrogens at position 9 has been replaced by a methyl group. It is a fatty alcohol and a primary alcohol. +441975,"Ajmalicine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+)." +164607,Felinine is a cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. It has a role as a pheromone. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. +49867367,4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide is a nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. It is a nicotinamide dinucleotide and a secondary alpha-hydroxy ketone. It derives from a NADP zwitterion. +42504,"Methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester." +10429033,"WF14865B is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide." +71464524,"Ala-Phe-Trp-Asn is a tetrapeptide composed of L-alanine, L-phenylalanine, L-tryptophan, and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-tryptophan and a L-asparagine." +16069228,"Ethyl (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid." +7009592,Met-Ser is a dipeptide composed of L-methionine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-methionine and a L-serine. +54675785,"Methacycline is a tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6. It has a role as an antibacterial drug. It is a member of tetracyclines, a tertiary alpha-hydroxy ketone and a primary carboxamide." +62960,"Trovafloxacin mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of trovafloxacin and methanesulfonic acid. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antibacterial drug, an antimicrobial agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a trovafloxacin(1+)." +3316652,Adipate(1-) is a dicarboxylic acid monoanion that is the conjugate base of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipic acid. It is a conjugate acid of an adipate(2-). +9548781,Orthotellurate(2-) is an orthotellurate ion. It is a conjugate base of an orthotellurate(1-). It is a conjugate acid of an orthotellurate(3-). +86289200,(2S)-2-methylpentadecanoyl-CoA(4-) is an acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methylpentadecanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2S)-2-methylpentadecanoyl-CoA. +6442619,"Spartioidine N-oxide is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from a spartioidine." +53953668,"(3R)-3,12-dihydroxylauric acid is a dihydroxy monocarboxylic acid that is 12-hydroxylauric acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 12-hydroxylauric acid." +46173136,(Z)-3-aminoacrylic acid is a monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry. It derives from an acrylic acid. It is a conjugate acid of a (Z)-3-aminoacrylate. +23700,UDP-N-acetyl-alpha-D-galactosamine is a UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has a role as a human metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine(2-). +89755,"(+)-dihydrocarveol is a dihydrocarveol with (1S,2S,4S)-stereochemistry. It has a role as a plant metabolite. It is an enantiomer of a (-)-dihydrocarveol." +6971254,N-carbamoyl-beta-alaninate is a monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-carbamoyl-beta-alanine. +24821094,"Ibrutinib is a member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, an aromatic amine, an aromatic ether, a member of acrylamides, a N-acylpiperidine and a tertiary carboxamide." +49791990,Dolichyl D-xylosyl phosphate(1-) is conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3. It is a conjugate base of a dolichyl D-xylosyl phosphate. +11419457,"Caesalpinin D is a diterpenoid lactone isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a diterpene lactone." +25245907,"Arabidiol is a tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S,9aR,9bR-isomer). It is a secondary alcohol, a tertiary alcohol and a tricyclic triterpenoid." +255266,"2,2,4-trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2, 2 and 4 and a 4-fluorophenyl group at position 3 respectively. It is a member of monofluorobenzenes, an acetate ester and a member of chromenes." +53355340,"Ananolignan C is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an organic heterotetracyclic compound, an oxacycle, an aromatic ether and a diol." +151725,"3,4-dihydroxymandelaldehyde is an aldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions It has a role as a metabolite, a neurotoxin and a mouse metabolite. It is a member of catechols and an aldehyde." +70678901,"Alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp is a branched pentasaccharide comprised of an alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannose tetrasaccharide chain, on to the non-reducing mannosyl residue of which is attached an abequosyl residue via a (1->3) linkage." +441910,"Bayogenin 3-O-cellobioside is a pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue. It has a role as a plant metabolite. It is a cellobioside, a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a monocarboxylic acid. It derives from a bayogenin." +20287221,2-oxopimelate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3. It derives from a pimelate(2-). It is a conjugate base of a 2-oxopimelic acid. +522597,Thioglycine is a monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. It is an organosulfur compound and a member of thioglycines. It derives from an ethanethioic S-acid. +369976,"O-(chloroacetylcarbamoyl)fumagillol is a carbamate ester that is fumagillol in which the hydroxy group has been converted to the corresponding N-(chloroacetyl)carbamate derivative. It has a role as a methionine aminopeptidase 2 inhibitor, a retinoic acid receptor alpha antagonist, an angiogenesis inhibitor, an antineoplastic agent and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a carbamate ester, a sesquiterpenoid, an organochlorine compound, a semisynthetic derivative and a spiro-epoxide. It derives from a fumagillol." +121225549,"(8S)-hepoxilin A3(1-) is a hepoxilin A3 anion that is the conjugate base of (8S)-hepoxilin A3, obtained by deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an (8S)-hepoxilin A3." +45380417,"Pyraoxystrobin is an enoate ester that is the methyl ester of (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid. A broad spectrum fungicide used to control a variety of diseases on rice, vegetables and teas. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of pyrazoles, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent." +11007064,N-retinylidene-N-retinylethanolamine is a pyridinium ion obtained by formal condensation between two molecules of retinol and one the amino group of ethanolamine. A major constituent of retinal pigment epithelium lipofuscin It is a retinoid and a pyridinium ion. +11094624,"1,5-diazabicyclo[4.3.0]nonane is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has a role as a metabolite." +135527764,"Imidacloprid is an imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, a xenobiotic, an environmental contaminant and a genotoxin. It is a member of imidazolidines and a monochloropyridine. It derives from a 2-chloropyridine." +77237,"11-hydroxyundecanoic acid is an omega-hydroxy fatty acid that is undecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from an undecanoic acid." +6921588,Porphobilinogen(1-) is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a porphobilinogen. +86289794,Oscr#34 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 19-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 19-hydroxynonadecanoic acid. It is a conjugate acid of an oscr#34(1-). +5460817,L-tyrosinyl radical cation is a tyrosinyl radical cation. It derives from a L-tyrosine. It is a conjugate acid of a L-tyrosinyl radical. It is an enantiomer of a D-tyrosinyl radical cation. +86289883,"Beta-Ala-Lys-N(epsilon)-AMCA is a dipeptide that is beta-alanyl-L-lysine in which the amino group at position 6 of the lysine has been acylated by formal condensation with (7-amino-4-methylcoumarin-3-yl)acetic acid. Being fluorescent, it can be used as a reporter molecule for studying the oligopeptide transport system in brain cell cultures. It has a role as a fluorescent probe. It is a dipeptide and a member of 7-aminocoumarins." +610016,"3,4-bis(methoxycarbonyl)benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has a role as a metabolite. It is a benzoate ester and a member of benzoic acids." +25195427,NIR-3 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-). +170570,(-)-sativan is a methoxyisoflavan that is (R)-isoflavan substituted by methoxy groups at positions 2' and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan. +3545606,"Cyclohexyl isocyanide(1+) is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide." +86289585,"Mastoparan-AF is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide." +86289869,"(3R)-3,18-dihydroxyoctadecanoic acid is a dihydroxy monocarboxylic acid that is 8-hydroxyoctadecanoic acid (18-hydroxystearic acid1) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid." +71296158,(2S)-versicolorone(2-) is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of (2S)-versicolorone. It is a conjugate base of a (2S)-versicolorone(1-). +71627203,"2-thio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-thioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl thiol and a L-threonine derivative. It derives from an adenosine 5'-monophosphate." +61,"2,3-bisphosphoglyceric acid is a bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has a role as a human metabolite. It is a tetronic acid derivative and a bisphosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 2,3-bisphosphoglycerate." +70678787,"UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine. It is a conjugate base of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-)." +68869,"Flunoxaprofen is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group (the S-enantiomer). Although it was shown to be effective in treatment of rheumatoid arthritis and osteoarthritis, the clinical use of flunoxaprofen was discontinued due to possible hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a hepatotoxic agent, a protein kinase C agonist and an antirheumatic drug. It is a monocarboxylic acid, a member of 1,3-benzoxazoles and an organofluorine compound. It derives from a propionic acid." +86583404,"1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate." +61578,Ammonium molybdate is an ammonium salt composed of ammonium and molybdate ions in a 2:1 ratio. It has a role as a poison. It contains a molybdate. +102571777,"5-hydroperoxy-15-HETE is an icosanoid that is (6E,8Z,11Z,13E)-icosa-6,8,11,13-tetraenoic acid substituted at positions 5 and 15 by hydroperoxy and hydroxy groups respectively. It has a role as a human metabolite. It is an icosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5-hydroperoxy-15-HETE(1-)." +118797931,"3'-L-isoleucyl-AMP is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-isoleucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +6442177,"Everolimus is a macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent. It has a role as an antineoplastic agent, an immunosuppressive agent, a mTOR inhibitor and an anticoronaviral agent. It is a primary alcohol, a secondary alcohol, an ether, a cyclic ketone, a cyclic acetal and a macrolide lactam. It derives from a member of sirolimus." +45480172,"Ciclopirox olamine is the ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains a ciclopirox and an ethanolaminium(1+)." +65174,"Kasugamycin is an amino cyclitol glycoside that is isolated from Streptomyces kasugaensis and exhibits antibiotic and fungicidal properties. It has a role as a bacterial metabolite, a protein synthesis inhibitor and an antifungal agrochemical. It is an amino cyclitol glycoside, an aminoglycoside antibiotic, a monosaccharide derivative, a carboxamidine and an antibiotic fungicide." +71581107,(3S)-3-hydroxy-L-enduracididine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-enduracididine. It is a conjugate acid of a (3S)-3-hydroxy-L-enduracididine. +86290203,"13-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 13-PAHSA." +86290196,"5-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 5-PAHSA." +91853797,"Alpha-D-Manp-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-alpha-D-glucosamine." +132282539,"15-deoxy-Delta(12,14)-prostaglandin J3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J3." +46173313,(KDO)3-lipid IVA(7-) is (KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)3-lipid IVA. +6423,"Chloropicrin is a C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has a role as a fumigant insecticide, a nematicide and an antifungal agrochemical. It is a C-nitro compound, a one-carbon compound and an organochlorine compound." +5074,"Ritanserin is a thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an antipsychotic agent, an anxiolytic drug, an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an organofluorine compound, a member of piperidines and a thiazolopyrimidine." +86289278,"(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A is a 2,3-trans-enoyl -CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoic acid. It is a long-chain fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It is a conjugate acid of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-)." +5281630,"3,5-dimethoxy-1,6-dihydroxyxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by methoxy groups at positions 3 and 5 and hydroxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether." +71581185,N-tricosanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. +156391,"Naproxen is a methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a gout suppressant, a xenobiotic, an environmental contaminant and a drug allergen. It is a monocarboxylic acid and a methoxynaphthalene. It is a conjugate acid of a naproxen(1-)." +5318330,4-hydroxy-D-proline is the D-stereoisomer of 4-hydroxyproline. It is a D-proline derivative and a 4-hydroxyproline. It is an enantiomer of a 4-hydroxy-L-proline. +25245028,N-acetyl-L-2-aminoadipate 6-phosphate(3-) is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and an organophosphate oxoanion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid 6-phosphate. +67178,Arsonoacetic acid is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is an organoarsonic acid and a monocarboxylic acid. It is a conjugate acid of an arsonoacetic acid anion. +3082114,"3-O-(N-acetyl-beta-D-glucosaminyl)-L-serine is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, an O-glycosyl-L-serine and a monosaccharide derivative." +21672239,1-[(11Z)-octadecenyl]-sn-glycero-3-phosphocholine is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (11Z)-octadecenyl. It has a role as a human xenobiotic metabolite. It is a lysophosphatidylcholine O-18:1 and a 1-alkyl-sn-glycero-3-phosphocholine. +71581140,"(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA." +11631565,"(4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate." +20831821,"S-(4,5-dihydro-2-methyl-3-furanyl) ethanethioate is a member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively. It has a role as a flavouring agent. It is a thioacetate ester and a dihydrofuran." +86583371,"5'-CGUUCGCG-3' RNA fragment is an RNA fragment comprised of three cytidine, three guanosine and two uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-U-U-C-G-C-G. It has a role as an epitope." +10668,"Dimethylthiambutene is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has a role as an opioid analgesic. It is a member of thiophenes and a tertiary amine." +4614,"Oxaprozin is a monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an analgesic. It is a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a propionic acid." +16760227,Cerivastatin(1-) is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin. +72551487,"(2R,3R)-cis-delta-viniferin is a stilbenoid that is the (2R,3R)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3S)-cis-delta-viniferin." +14057128,"1,2-dioleoyl-sn-glycerol-3-phosphate is a 1-acyl-2-oleoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate and a dioleoyl phosphatidic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphate(2-)." +46878470,1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-) is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is a conjugate base of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate. +5121664,3-fluoropyruvate is the anion of 3-fluoropyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-fluoropyruvic acid. +49859656,CDP-dipalmitoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-dipalmitoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-dipalmitoyl-sn-glycerol. +126456544,Mycobilin a(2-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin a; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin a. +20055044,"Tanghinin is a cardenolide glycoside that is tanghinigenin attached to a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl residue at position 3 via a glycosidc linkage. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, an acetate ester, a monosaccharide derivative, a tertiary alcohol and an epoxide. It derives from a tanghinigenin." +127864,N-(3-oxododecanoyl)homoserine lactone is a N-acyl homoserine lactone that is the monocarboxylic acid amide arising from formal condensation of homoserine lactone with 3-oxododecanoic acid. +53735,"Oxadixyl is an oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns. It has a role as an agrochemical. It is an aromatic amide, an oxazolidinone, a carbohydrazide, an ether and an anilide fungicide." +13832708,Alpha-Neu5Ac-(2->3)-D-Gal is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position It has a role as an epitope. +345501,"Deoxypodophyllotoxin is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes." +54511713,"5-carboxy-2'-deoxyuridine 5'-monophosphate is a nucleoside monophosphate analogue that is 2'-deoxyuridine-5'-monophosphate in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, an aromatic carboxylic acid and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It derives from a dUMP." +21286229,"3-ammoniopropanal is an organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 3-aminopropanal." +86583379,Sn-glycero-3-phosphoglycerol(1-) is a glycerophosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a conjugate base of a sn-glycero-3-phosphoglycerol. +126456538,"(5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid." +25066467,"DCC-2036 is a member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has a role as a tyrosine kinase inhibitor. It is a member of quinolines, a pyridinecarboxamide, a member of pyrazoles, an organofluorine compound and a member of phenylureas." +72193725,"26-hydroxyhexacosanoate is a hydroxy fatty acid anion that is the conjugate base of 26-hydroxyhexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a 26-hydroxyhexacosanoic acid." +9995890,"SCH51344 is a pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(2-hydroxyethoxy)ethyl]amino substituent at position 4 It has a role as an antineoplastic agent. It is a pyrazoloquinoline, an aromatic ether, an aromatic amine, a secondary amino compound and a primary alcohol." +4197,"Milrinone is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines." +16219783,"N-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}sphingosine is an N-acylsphingosine that is sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe." +3038,"Diclofenamide is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene." +46878489,F420-0(3-) is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is an organophosphate oxoanion and a ribitol phosphate. It is a conjugate base of a F420-0. +6991998,Bis(3-azaniumylpropyl)azanium is the ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine. +21863610,2-ethylacrylate is a monocarboxylic acid anion that is the conjugate base of 2-ethylacrylic acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-ethylacrylic acid. +4463,"Nevirapine is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes." +7605278,"1-epi-tatridin B is a germacrane sesquiterpenoid found in Tanacetum vulgare, Anthemis altissima and Anthemis melanolepsis that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14. It has a role as a metabolite. It is a gamma-lactone, a diol, a germacrane sesquiterpenoid and an organic heterobicyclic compound." +15030923,"(E)-3-(indol-2-yl)acrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-2-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid." +5284544,Diminazene diaceturate is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has a role as an antiparasitic agent and a trypanocidal drug. It contains a diminazene(2+). +10257,"Bufotenin is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine." +122198238,"(R)-PGJ2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (R)-PGJ2-S-glutathione conjugate(2-)." +5459847,3-hydroxypropionate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxypropionic acid. +45266677,S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-) is dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-methyl-5-thio-alpha-D-ribose 1-phosphate. +25105142,1-O-(alpha-D-galactopyranosyl)-N-{11-[4-(trifluoromethyl)phenyl]undecanoyl}phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-trifluoromethyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +736187,"2,5-bis(trifluoromethyl)benzoic acid is a benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes." +75787,5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite. +72551523,"(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-)." +12850767,"4,4-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol is a 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite." +86289971,"Tetradecaphytosphingosine is a sphingoid that is the C14-analogue of phytosphingosine. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a tetradecaphytosphingosine(1+)." +71311876,"MC1568 is a hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of pyrroles, a hydroxamic acid, a member of monofluorobenzenes, an enone and an aromatic ketone." +118856773,"Lepirudin is a heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients with heparin-induced thrombocytopenia. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a polypeptide, a heterodetic cyclic peptide and an organic disulfide." +5484169,"2-hydroxylamino-4,6-dinitrotoluene is a member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines." +5282226,"Travoprost is the isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid, fluprostenol. It has a role as an antiglaucoma drug, an antihypertensive agent, a prodrug, an ophthalmology drug and a prostaglandin receptor agonist. It is a prostaglandins Falpha, a member of (trifluoromethyl)benzenes and an isopropyl ester. It derives from a fluprostenol." +91828296,"Dihydroxy mycolate is a very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a very long-chain fatty acid anion, a branched-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a dihydroxy mycolic acid." +65057,"Diphenylcyclopropenone is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen." +440864,(S)-2-hydroxybutyric acid is an optically active form of 2-hydroxybutyric acid having (S)-configuration. It is a 2-hydroxybutyric acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxybutyrate. It is an enantiomer of a (R)-2-hydroxybutyric acid. +122606041,"Deoxyspectinabilin is a member of the class of 4-pyranones that is 2-methoxy-3,5-dimethylpyran-4-one which is substituted at position 6 by a [(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl] group. The immediate precursor of the Streptomyces spectabilis metabolite spectinabilin. It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, a polyketide and a ketene acetal." +79437,"1,3,7-trimethyluric acid is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite. It is a conjugate acid of a 1,3,7-trimethylurate." +79591,N-ethylphenylacetamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of phenylacetic acid with the amino group of ethylamine. It has a role as a mammalian metabolite and a xenobiotic metabolite. It derives from a phenylacetic acid. +86289169,"(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate is a dotriacontahexaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid." +439315,D-altronic acid is the D-enantiomer of altronic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-altronate. +7152,"N-(2-hydroxyethyl)iminodiacetic acid is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-hydroxyethyl group. It has a role as a chelator. It is an amino dicarboxylic acid and a glycine derivative. It derives from an iminodiacetic acid, a propionic acid and an ethanolamine." +24779046,"1-eicosanoyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:2 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z)-eicosadienoyl respectively. It derives from an icosanoic acid and an (11Z,14Z)-icosadienoic acid." +5460840,Tryptophanyl radical is an alpha-amino-acid radical derived from tryptophan. It derives from a tryptophan. It is a conjugate base of a tryptophanyl radical cation. +71768171,1-O-arachidonoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. It derives from a N-acetylsphingosine and an arachidonic acid. +125128,Alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-). +169539,"4-hydroxymellein is an isochromane that is mellein bearing a hydroxy group at position 4. It has a role as an antifungal agent, a fungal metabolite, a plant metabolite, an animal metabolite and an antimicrobial agent. It is a member of isochromanes, a member of phenols and a delta-lactone. It derives from a mellein." +23421199,D-glucopyranose 6-phosphate(2-) is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3. It has a role as a human metabolite. It derives from a D-glucopyranose. It is a conjugate base of a D-glucopyranose 6-phosphate. +136254570,"Proansamycin X is a 26-membered macrocylic polyketide incorporating a quinone ring as well as lactam and enone functionality. An intermediate in the biosynthesis of rifamycin. It has a role as a metabolite. It is a lactam, a macrocycle, a polyketide, an enone and a member of p-quinones." +124202395,"5-amino-1-anilinoimidazole-4-carbonitrile is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a secondary amino compound." +10370774,"Lactonamycin is an organic heterohexacyclic compound isolated from the culture broth of Streptomyces rishiriensis. It is an antibiotic with antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a gamma-lactone, a trideoxyhexose derivative and a member of phenols. It derives from a L-rhodinose." +100923872,"YWA1 is a heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols and a heptaketide." +70678702,Ins-1-P-Cer(t18:0/26:0)(1-) is an inositol phosphophytoceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/26:0). +16759369,"ZM 323881 is a member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has a role as a vascular endothelial growth factor receptor antagonist. It is a benzyl ether, an aromatic ether, a member of quinazolines, a secondary amino compound, a substituted aniline, a halophenol, a member of monofluorobenzenes, an organic cation and a fluorophenol. It is a conjugate base of a ZM 323881(1+)." +45480564,"Alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc is a branched amino heptasaccharide consisting of a linear chain of an alpha-D-mannose residue, a beta-D-mannose residue and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->2) alpha-D-mannose and beta-D-xylose residues respectively, while the N-acetyl-beta-D-glucosamine residue at the reducing end also carries an alpha-L-fucose residue via a (1->3) linkage. It forms the heptasaccharide portion of the N-glycan phytohemaglutinin (PHA). It has a role as a carbohydrate allergen. It is an amino heptasaccharide and a glucosamine oligosaccharide." +161409,"Columbianetin acetate is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester." +439694,Alpha-D-GalpA-(1->4)-D-GalpA is a digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of an alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-). +89034,"L-methionine sulfoximine is a methionine sulfoximine in which the amino group has S-stereochemistry. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a methionine sulfoximine, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-methionine sulfoximine zwitterion." +24892815,2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid is a carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid. It is a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 2-(alpha-D-mannosyl)-D-glyceric acid. It is a conjugate acid of a 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate. +71464469,2'-(5-triphosphoribosyl)-3'-dephospho-CoA is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-). +28154,Hexachloroiridate(2-) is a perchlorometallate anion having six chlorines and rhodium(IV) as the metal component. It is a perchlorometallate anion and an iridium coordination entity. +24883420,N-methylanthraniloyl-CoA is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. It derives from a coenzyme A and a N-methylanthranilic acid. It is a conjugate acid of a N-methylanthraniloyl-CoA(4-). +522255,Ethyl 9-decenoate is the fatty acid ethyl ester of dec-9-enoic acid. It has a role as a metabolite. It derives from a dec-9-enoic acid. +21604865,Beta-D-glucose 6-phosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 6-phosphate. +21121406,"3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid. It is a conjugate base of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid." +121232680,"Mono(7-carboxy-2-methyloctyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is a dicarboxylic acid and a phthalic acid monoester." +901725,"2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione is a ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment. It has a role as an antipsoriatic, an antibacterial agent and a topoisomerase inhibitor. It is a member of tetralins and a ketone hydrate. It derives from a naphthalene-1,2,3,4-tetrone." +86289646,1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol. +122391344,"(4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid." +22297602,"Licoagroside B is a monosaccharide derivative resulting from the formal condensation of the hydroxy group of 2-methyl-4-oxo-4H-pyran-3-yl beta-D-glucopyranoside with the carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a dicarboxylic acid monoester, a tertiary alcohol, a monosaccharide derivative and a beta-D-glucoside. It derives from a 3-hydroxy-2-methyl-4-pyrone, a beta-D-glucose and a 3-hydroxy-3-methylglutaric acid." +135926618,GDP-6-deoxy-alpha-D-talose(2-) is dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-talose. +11293,"Pararosaniline free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has a role as a fluorochrome and a histological dye. It is a substituted aniline and an imine. It is a conjugate base of a pararosaniline(1+)." +12310493,"(-)-hinokiresinol is a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1E,3S configuration. A natural product found in Chamaecyparis obtusa. It has a role as a metabolite. It is a norlignan and a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene." +25203529,Beta-alaninium amide is conjugate acid of beta-alaninamide arising from protonation of the beta-amino group. It is a conjugate acid of a beta-alaninamide. +5282493,"Clocortolone pivalate is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clocortolone." +72193761,"(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA." +11802774,"1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine." +6419701,1-palmitoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a 1-palmitoylglycerol 3-phosphate. It is a conjugate acid of a 1-palmitoyl-sn-glycerol 3-phosphate(2-). +56330,"Cilazapril is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It derives from a Cilazaprilat." +70678610,"3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine is an amino disaccharide that consists of 6-O-sulfo-N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate." +24755498,Isocitrate(1-) is a tricarboxylic acid monoanion. It is a conjugate base of an isocitric acid. It is a conjugate acid of an isocitrate(2-). +24779553,"1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) where the acyl groups at positions 1 and 2 are stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +45480643,GPL-8 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen. +23576,"Trimethaphan is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist." +46224544,"(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA. It has a role as a bile acid metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)." +86583380,Sn-glycero-3-phosphoglycerol is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions and one stereocentre has R-configuration. It is a conjugate acid of a sn-glycero-3-phosphoglycerol(1-). +443915,Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. +42608359,"Fumonisin B4 is a fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent. It has a role as an Aspergillus metabolite. It is a fumonisin, a primary amino compound, a secondary alcohol and a diester." +7059388,O-phosphonatooxy-D-serine(2-) is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-D-serine. +85599,"Reactive Blue 5 is anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a conjugate acid of a Reactive Blue 5(3-)." +6450190,"10'-apo-beta-carotenal is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position. It is an enal and an apo carotenoid." +51041096,"3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]asiatic acid is a triterpenoid saponin that is asiatic acid attached to a a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from an asiatic acid. It derives from a hydride of an ursane." +90658576,"(3E)-tetradecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3E)-tetradecenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-tetradecenoyl-CoA." +12306055,"(-)-delta-cadinene is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,8aS-enantiomer). It is a cadinene and a delta-cadinene. It is an enantiomer of a (+)-delta-cadinene." +46878477,S-sulfanylglutathionate(1-) is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is a conjugate base of a S-sulfanylglutathione. +7111,"Benzidine is a member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group. It has a role as a carcinogenic agent. It is a member of biphenyls and a substituted aniline." +5460316,"Glycocholate is a cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycocholic acid." +91854664,Beta-D-GlcpA-(1->4)-D-Xylp is a glycosylxylose consisting of beta-D-glucopyranuronic acid and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a glycosylxylose and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a D-xylopyranose. +21769986,"Inuchinenolide C is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone, an acetate ester and a secondary alcohol." +6971,N-acetylanthranilic acid is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-acetylanthranilate. +3,"2,3-dihydroxy-2,3-dihydrobenzoic acid is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoate." +56927805,DTDP-D-ravidosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is a conjugate base of a dTDP-D-ravidosamine. +70678969,"Beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc is a branched amino hexasaccharide comprising a linear tetrasaccharide chain consisting of alpha-neuraminic acid, beta-D-galactose, N-acetyl-D-glucosamine, and N-acetyl-D-galactosamine residues, linked sequentially (2->3), (1->4), and (1->6), with an alpha-L-fucosyl residue linked (1->3) to the N-acetyl-D-glucosamine residue and a D-galactose residue linked (1->3) to the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide, a galactosamine oligosaccharide, a member of N-acetylneuraminic acids and a glucosamine oligosaccharide." +49792053,Alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc-OAll is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide. +167825,"Taxusin is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound." +51351716,Lipid IIA(3-) is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. It is a conjugate base of a lipid IIA and a lipid IIA(2-). +5280691,"P-coumaroylagmatine is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-coumaric acid with the primary amino group of agmatine. It is a member of guanidines, a member of phenols and a member of cinnamamides. It derives from an agmatine and a 4-coumaric acid. It is a conjugate acid of a p-coumaroylagmatine(1+)." +54740354,"5-hydroxyferulate is a monocarboxylic acid anion that is the conjugate base of 5-hydroxyferulic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyferulic acid." +25202675,"7-(alpha-D-glucosyl)-N(6)-isopentenyladenine is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-7. It has a role as a metabolite. It is a N-glycosyl compound and a glucosyl-N(6)-isopentenyladenine." +6857478,Pentetate(2-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(1-). It is a conjugate acid of a pentetate(3-). +132282470,Oscr#28-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#28-CoA; major species at pH 7.3. It is a conjugate base of an oscr#28-CoA. +121232651,"11-sulfooxy-9,10-dihydrojasmonic acid is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methylene hydrogens at position 11 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate." +56951731,"Ins-1-P-Cer(d18:0/2-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-24:0)(1-)." +637775,Trans-sinapic acid is a sinapic acid in which the double bond has trans-configuration. It has a role as a MALDI matrix material and a plant metabolite. It is a conjugate acid of a trans-sinapate. +50909810,"Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-Glcp is a branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide." +123132020,"(9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate." +49852298,"Isoorientin(1-) is a flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isoorientin." +44602428,Laurenobiolide is a germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has a role as an allergen and a metabolite. +13969544,"Nezukol is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has a role as a plant metabolite, a volatile oil component and an antioxidant. It is an isopimarane diterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound." +42608346,14-methylhexadecasphingosine is a sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group. It is an aminodiol and a sphingoid. It is a conjugate base of a 14-methylhexadecasphingosine(1+). +56927672,"Calicheamicin gamma1(I) is a calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has a role as a metabolite and an antineoplastic agent. It is an organoiodine compound, a calicheamicin and an enediyne antibiotic." +70697750,"Euphorbia diterpenoid 3 is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzoate ester, a tetracyclic diterpenoid, a cyclic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone." +91849812,"Alpha-D-Galp-(1->3)-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose." +122391347,"(7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate." +132999,"Ivabradine is a member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It is a benzazepine, a tertiary amino compound, a carbobicyclic compound and an aromatic ether. It is a conjugate base of an ivabradine(1+)." +44559918,"Ochrocarpin A is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol." +9922008,"Pipataline is a member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogen at position 5 has been replaced by a dodec-1-en-1-yl group. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of benzodioxoles and an olefinic compound." +3345,"Fentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, an anilide and a monocarboxylic acid amide." +13962977,Syringyl alcohol diacetate is a phenyl acetate that is the diacetate ester derivative of syringyl alcohol. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a syringyl alcohol. +5281897,"Soraphen A is a macrolide and an agent highly effective against plant-pathogenic fungi. It was extensively researched for agricultural use until it was discovered to be a teratogen. It has a role as a bacterial metabolite, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a teratogenic agent. It is a macrolide, an ether, a cyclic hemiketal and an olefinic compound." +196,"Adipic acid is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has a role as a food acidity regulator and a human xenobiotic metabolite. It is a conjugate acid of an adipate(1-)." +146026581,"Beta-casomorphin-6 (human)(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is a conjugate base of a beta-casomorphin-6 (human)." +70698394,"(25S)-Delta(4)-dafachronate is a steroid acid anion that is the conjugate base of (25S)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-Delta(4)-dafachronic acid." +49791973,Deoxylimonoate is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is a conjugate base of a deoxylimonoic acid. +54740357,Stipitatate(2-) is dianion of stipitatic acid arising from deprotonation of the carboxylic acid and 6-hydroxy groups. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid and a stipitatate(1-). +5577,"Trimethobenzamide is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has a role as an antiemetic. It is a tertiary amino compound and a member of benzamides." +25245365,Streptomycin(3+) is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of a streptomycin. +5192,"Sebacic acid is an alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a sebacate(2-) and a sebacate. It derives from a hydride of a decane." +68655124,5-(carboxymethyl)uridine 5'-monophosphate is a uridine phosphate in which the uridine bears an additional carboxymethyl substituent at position 5 and the phosphono group is at the 5'-oxygen. +25550,"2,3,5-trimethylphenyl methylcarbamate is a carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 2,3,5-trimethylphenol." +46224594,[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid is a sulindac-based non-steroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug. It derives from an acetic acid. +193653,S-carboxymethyl-L-cysteine is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has a role as a mucolytic. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a S-carboxylatomethyl-L-cysteine(1-). +70679077,N-icosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +4615423,"P-cresol sulfate is an aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It derives from a p-cresol. It is a conjugate acid of a p-cresol sulfate(1-)." +441071,"Strychnine is a monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position. It has a role as an avicide, a glycine receptor antagonist, a cholinergic antagonist, a rodenticide and a neurotransmitter agent. It is a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It is a conjugate base of a strychnine(1+). It derives from a hydride of a strychnidine." +5328940,"Bosutinib is an aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a nitrile, a N-methylpiperazine, an aromatic ether, a tertiary amino compound, an aminoquinoline and a dichlorobenzene." +132282053,"N-octadecanoyl-(4E,14Z)-sphingadienine is a N-acyl-(4E,14Z)-sphingadienine in which the N-acyl group is specified as octadecanoyl. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-(4E,14Z)-sphingadienine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid." +23728495,"[alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol." +11174640,"N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is an aromatic amide, an aromatic amine, a secondary amino compound, a member of 1,3-thiazoles, a member of thiophenes and a nitrile." +71668340,"8-oxo-ETE is an oxoicosatetraenoic acid in which the oxo group is located at position 8 and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8-oxo-ETE(1-)." +86290094,"14-HPDHE is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14. It is a hydroperoxy fatty acid, a long-chain fatty acid and a docosanoid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14-HPDHE(1-)." +46878586,"SL1278 is a derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +50941544,"4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a guaiane sesquiterpenoid, a gamma-lactone, an organic heterotricyclic compound and a tertiary alcohol." +38356809,"(2S,3R)-glycosmisic acid is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a glycosmisic acid. It derives from a ferulic acid. It is a conjugate acid of an ent-glycosmisate. It is an enantiomer of a (2R,3S)-glycosmisic acid." +122334,"(1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin is a secondary amino compound that consists of tetralin bearing methyl, propylamino and methoxy groups at positions 1, 2 and 5 respectively. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has a role as a dopaminergic antagonist. It is a member of tetralins and a secondary amino compound. It is a conjugate base of a (1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+). It derives from a hydride of a tetralin." +53262810,"Pterolinus A is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 1-benzofurans, a polyphenol and an aromatic ether." +5460224,L-pipecolate is a pipecolate that is the conjugate acid of L--pipecolic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a L-pipecolic acid. It is an enantiomer of a D-pipecolate. +9081,"2-amino-3-(2-methylenecyclopropyl)propanoic acid is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is a non-proteinogenic alpha-amino acid, a member of cyclopropanes and an olefinic compound." +136661771,Prenyl-FMN(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It derives from a FMN(3-). It is a conjugate base of a prenyl-FMN. +134160269,Glucohesperin is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has a role as an Arabidopsis thaliana metabolite. +54671719,"Mitchellene A is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and a tertiary alcohol." +5179950,(methylthio)acetate is a monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid. It derives from a thioglycolate(1-). It is a conjugate base of a (methylthio)acetic acid. +5354503,Beta-sitosterol 3-O-acetate is a steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is an acetate ester and a steroid ester. It derives from a sitosterol. It derives from a hydride of a stigmastane. +70679138,N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +146170790,"3-{beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl}-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and three [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol." +5324,Sulfaguanidine is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent. +10423909,"Juvenile hormone III bisepoxide is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It derives from a methyl farnesoate." +7015710,"Val-Tyr-Val is a tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has a role as a metabolite." +24779547,N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho-L-serine. It has a role as a mouse metabolite. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-). +70678692,"Ins-1-P-Cer(d18:0/2-OH-24:0)(1-) is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-24:0)." +36187,"3,3',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene." +91826542,ENPAVHFFKNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))]. It has a role as an epitope. +136032507,"GDP-N,N'-diacetylbacillosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N,N'-diacetylbacillosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a GDP-N,N'-diacetylbacillosamine." +86289273,"(2E,9Z)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9Z)-octadecadienoyl-CoA." +45266563,"2,4-dichlorobenzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2,4-dichlorobenzoyl-CoA." +91972286,Alpha-mycolate type-3 (V) is the conjugate base of alpha-mycolic acid type-3 (V). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain. +129626606,"4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA." +66534,"Anthraquinone-2,6-disulfonic acid is a member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. It is an anthraquinone and an arenesulfonic acid. It derives from a 9,10-anthraquinone. It is a conjugate acid of an anthraquinone-2,6-disulfonate." +86289094,"N-acetyl-Asp-N(6)-[lipoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence." +7111750,Beta-(2-thienyl)-D-alanine is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a D-alpha-amino acid and a member of thiophenes. It derives from a D-alanine. +45266514,Carumonam(1-) is the monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is a conjugate base of a carumonam. +6137,"L-methionine is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion." +7041,"2,6-dimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene." +129011098,"2-methoxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxyestrone 3-O-(beta-D-glucuronide)." +46174770,"8-demethyl-8-(methylamino)riboflavin is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. It is an aromatic amine, a benzopteridine, a tetrol and a secondary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-demethyl-8-(methylamino)riboflavin(1-)." +11966142,"2-hydroxyphytanoyl-CoA is a multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a phytanoyl-CoA and a 2-hydroxyphytanic acid. It is a conjugate acid of a 2-hydroxyphytanoyl-CoA(4-)." +16126791,D-glucuronate 1-phosphate is a carbohydrate acid derivative anion arising from selective deprotonation of the carboxy function of D-glucuronic acid 1-phosphate. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-glucuronate. It is a conjugate base of a D-glucuronic acid 1-phosphate. +60198,"Exemestane is a 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an antineoplastic agent, an environmental contaminant and a xenobiotic. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane." +25202344,"16-oxohexadecanoate is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a long-chain fatty acid anion. It is a conjugate base of a 16-oxohexadecanoic acid." +119058213,"N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate." +91619,"Glufosinate-P is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has S configuration at position 2. A glutamine synthetase inhibitor, it is used (generally as the corresponding ammonium or sodium salts, known as glufosinate-P-ammonium and glufosinate-P-sodium, respectively) as a herbicide to control annual weeds and grasses. It has a role as a herbicide, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and an agrochemical. It is an enantiomer of a (2R)-glufosinate. It is a tautomer of a glufosinate-P zwitterion." +9877608,"S-(2-boronoethyl)-L-cysteine is l-cysteine substituted at sulfur by a 2-boronoethyl group. It is an organoboron compound, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid." +2237887,"2-[(benzoylamino)methyl]-3,4,6-trichlorophenyl 4-nitrobenzoate is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It derives from a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid." +5314231,"Obtusafuran is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a member of 1-benzofurans, an aromatic ether and a member of phenols." +73427330,Alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acetylsphingosine is alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group is acetyl. Ganglioside GM1 with an acetyl group substituting for the long fatty acid typicalof ceramide. It derives from a ganglioside GM1. +5460026,Gentiobiose is a glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage. It has a role as a plant metabolite. +545941,2-isopropyl-5-methyl-1-heptanol is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane. +443745,"(-)-tortuosamine is 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum). It has a role as a plant metabolite." +9411,"5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione is a pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is a pyrimidone and an organobromine compound." +10545,"Ascaridole is a p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4. It has a role as an antinematodal drug, a plant metabolite and an antileishmanial agent. It is a p-menthane monoterpenoid, an organic peroxide and an organic heterobicyclic compound." +122198243,"Pyranonigrin I is a member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol." +11559293,"(8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid is a hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate." +70679052,"Hexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of hexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a hexadecasphinganine." +25105023,1-O-(alpha-D-galactopyranosyl)-N-(9-phenylnonanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +71464609,"Arg-Phe-Phe-Cys is a tetrapeptide composed of L-arginine, two L-phenylalanine units and L-cysteine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-phenylalanine and a L-cysteine." +123964,"Vadimezan is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group. It has a role as an antineoplastic agent. It is a member of xanthones and a monocarboxylic acid." +51042628,"Plakortone N is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols." +643820,"Nerol is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance." +151503,"4,8,12-trimethyltridecanoic acid is a methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is a long-chain fatty acid and a methyl-branched fatty acid." +6451121,1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-). +71581114,"(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA." +9831415,"Ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid with the hydroxy group of ethanol. It has a role as an anticholesteremic drug, a marine metabolite, an antipsychotic agent, an antidepressant and a prodrug. It is a long-chain fatty acid ethyl ester and a polyunsaturated fatty ester. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid." +23900072,"6-O-(trans-4-coumaroyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a trans-4-coumaric acid." +135410875,"Pemetrexed is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is a pyrrolopyrimidine and a N-acyl-L-glutamic acid. It is a conjugate acid of a pemetrexed(2-)." +449534,(R)-methylmalonyl-CoA is the (R)-enantiomer of methylmalonyl-CoA. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (R)-methylmalonyl-CoA(5-). +11512578,"MI-63 is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has a role as an apoptosis inducer. It is an azaspiro compound, a member of morpholines, a member of oxindoles, a member of pyrrolidines, a member of monochlorobenzenes, a member of monofluorobenzenes and a secondary carboxamide." +5,3-amino-2-oxopropyl phosphate is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-). +16066476,"Ascr#3 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,8R)-8-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,8R)-8-hydroxynon-2-enoic acid. It is a conjugate acid of an ascr#3(1-)." +124202390,"3-amino-7-(4-methylpiperazin-1-yl)-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, 7, and 9 by cyano, amino, 4-methylpiperazin-1-yl, and oxo groups, respectively. It is an imidazoindole, a nitrile, a primary amino compound, a N-arylpiperazine and a N-methylpiperazine." +126456505,"(R)-3,4-dihydroxy-2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoate." +92113,24-methylenecholesterol is a 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has a role as a mouse metabolite. It is a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. +91703267,Ethyl 2-phenylethyl dimethylmalonate is a dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an ethanol and a 2-phenylethanol. +17754054,N(6)-carboxy-L-lysine is an L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. +91858552,"Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and an octasaccharide derivative. It derives from a beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp." +122164877,"10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4." +70678735,Alpha-Neup5Ac-(2->8)-beta-Neup5Ac is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is beta. It has a role as an epitope. +135563779,"4,5-didehydrojasmonate is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of 4,5-didehydrojasmonic acid; major species at pH 7.3." +10394,Phloretic acid is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a phloretate. +710962,"N-(3-fluorophenyl)-2-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (3-fluorophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of monofluorobenzenes and a substituted aniline." +6293,"Alizarin is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite." +70680291,"3-oxoisooctadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisooctadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisooctadecanoyl-CoA(4-)." +21721856,"(2R,3R)-3-hydroxy-5-methoxy-6,7- methylenedioxyflavanone is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 3, a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of dihydroflavonols, a monomethoxyflavanone, an extended flavonoid and a secondary alpha-hydroxy ketone." +52929548,"1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate(2-)." +70678668,"Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-D-glucosamine units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and an amino trisaccharide." +53239743,"Gly-Chg-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +456557,Nikkomycin Z is a uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase. It has a role as an antifungal agent. It derives from a uridine. +23630211,"GSK1016790A is a tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has a role as a TRPV4 agonist. It is a member of 1-benzothiophenes, a N-acylpiperazine, a sulfonamide, a dichlorobenzene, a tertiary carboxamide and an aromatic primary alcohol." +68552,"Guanadrel sulfate is a sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an adrenergic antagonist and an antihypertensive agent. It contains a guanadrel(1+)." +91859395,Alpha-D-Manp-(1->1)-D-Man-OH is an glycosyl alditol consisting of alpha-D-mannopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It derives from a D-mannitol and an alpha-D-mannose. +90657416,"N,N-dihydroxy-L-trihomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytrihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-trihomomethionine." +45359153,"Sydowinin B is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy group at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an aromatic ester, a polyphenol and a member of xanthones." +22447769,"(2E,6E,10E)-geranylgeranate is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E)-geranylgeranic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E,10E)-geranylgeranic acid." +91273,"Tandospirone is a dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has a role as an antidepressant and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a member of pyrimidines, a bridged compound and a dicarboximide. It is a conjugate base of a tandospirone(1+)." +129011756,"(S)-1-hydroxy-N-methylcanadine is a quaternary ammonium ion that is (S)-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It has a role as a plant metabolite. It is a quaternary ammonium ion, an organic heteropentacyclic compound, a cyclic acetal, an organic hydroxy compound and an alkaloid. It derives from a (S)-N-methylcanadine." +153920,"Amicarbazone is a member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butylaminocarbonyl group and at position 3 by an isopropyl group. A selective herbicide for pre- and post-emergence control of annual dicotyledonous weeds and grasses, it is not approved for use within the European Union. It has a role as a herbicide. It is a member of triazoles and a carbohydrazide." +29740,1-bromo-2-propanol is a secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has a role as a human metabolite. It is an organobromine compound and a secondary alcohol. +31348,"Citrate(3-) is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-)." +10935908,"2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of {2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxy)acetic acid with the amino group of methylamine. It is a monocarboxylic acid amide and an aromatic ether." +71316501,"Ethionamide S-oxide is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide." +160799,"Tau-cadinol is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a volatile oil component and a plant metabolite. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes." +8139,Methyl laurate is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester. +47751,"Fazarabine is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-arabinofuranose." +70697828,"Trans-2,3-epoxydeca-4,6,8-triyn-1-ol is an epoxide substituted at position 2 by a hydroxymethyl group and at position 3 by a hepta-1,3,5-triyn-1-yl group (the 2S,3S)-diastereomer. It is isolated from Trametes pubescens and exhibits antifungal properties. It has a role as a metabolite and an antifungal agent. It is an epoxide and a primary alcohol." +1099,"Sulfite is a sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a hydrogensulfite." +5280401,Streptidine 6-phosphate is a derivative of streptidine having a phosphate group at the 6-position. It derives from a streptidine. It is a tautomer of a streptidine 6-phosphate zwitterion. +70679066,N-heptadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +500062,Hydrogentungstate is a monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a tungsten oxoanion and a monovalent inorganic anion. It is a conjugate base of a tungstic acid. It is a conjugate acid of a tungstate. +80277,"1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]1,2,4-triazole is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is a member of triazoles, a dichlorobenzene, an ether and an organofluorine compound." +10484577,Jacarelhyperol A is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol. +10404667,"12-oxo-6-trans-leukotriene B4 is a leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is a long-chain fatty acid, an oxo fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-6-trans-leukotriene B4(1-)." +185781,Botrydial is a cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has a role as a mycotoxin. +16226475,O-valeroyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group specified is valeroyl. It is an O-valeroylcarnitine and a saturated fatty acyl-L-carnitine. +71657455,"Ivosidenib is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation. It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is a member of monochlorobenzenes, a cyanopyridine, a member of pyrrolidin-2-ones, an organofluorine compound, a tertiary carboxamide and a secondary carboxamide." +91855646,"4,6-dideoxy-alpha-L-xylo-hexopyranosyl-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc." +44140622,6-carboxynaphthofluorescein is a carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein. +12540,"Fentin chloride is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound and a chlorine molecular entity. It derives from a triphenylstannane." +129900405,"(3E,5Z)-dodecadienoyl-CoA(4-) is a (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E,5Z)-dodecadienoyl-CoA." +6857577,Orthoperiodate(4-) is an orthoperiodate ion. It is a conjugate base of an orthoperiodate(3-). It is a conjugate acid of an orthoperiodate(5-). +1549433,Ala-Ser is a dipeptide composed of L-alanine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-serine. +599,4-hydroxy-2-oxoglutaric acid is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(1-). +276204,"Menaquinone is any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position. It has a role as an Escherichia coli metabolite." +54675753,"Aspulvinone E is a 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one in which the double bond adopts a Z-configuration. It is a marine metabolite isolated from the fungus Aspergillus terreus and exhibits antiviral activity. It has a role as an Aspergillus metabolite, a marine metabolite, an antiviral agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one and an aspulvinone. It is a conjugate acid of an aspulvinone E(1-)." +70746,"8-azaadenine is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a Mycoplasma genitalium metabolite. It is a member of triazolopyrimidines, an aromatic amine and a nucleobase analogue." +4166922,"Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has a role as an androgen antagonist. It is an organochlorine compound and a diether. It derives from a bisphenol A and a glycerol." +16019966,"Trans-dec-3-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid. It is a medium-chain fatty acyl-CoA, a trans-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-dec-3-enoic acid. It is a conjugate acid of a trans-dec-3-enoyl-CoA(4-)." +45266646,Deamido-NAD(2-) is dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions. It is a conjugate base of a deamido-NAD zwitterion. +44140614,"Tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate is the dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt. It has a role as a fluorochrome. It is an organic chloride salt and a hydrate. It contains a tris(1,10-phenanthroline)ruthenium(2+)." +216239,"Sorafenib is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group. It has a role as an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a tyrosine kinase inhibitor, an angiogenesis inhibitor and an anticoronaviral agent. It is a pyridinecarboxamide, a member of monochlorobenzenes, an aromatic ether, a member of (trifluoromethyl)benzenes and a member of phenylureas." +6950576,D-o-tyrosine is a 2-hydroxyphenylalanine that has D-configuration. It has a role as a human metabolite. It is an enantiomer of a L-o-tyrosine. +12406,Pentacosane is an alkane consisting of an unbranched chain of 25 carbon atoms. It has a role as a semiochemical and a plant metabolite. +440289,N-(5-phospho-beta-D-ribosyl)anthranilic acid is a ribose monophosphate and a N-glycosyl compound. It derives from an anthranilic acid. It is a conjugate acid of a N-(5-phosphonato-beta-D-ribosyl)anthranilate. +87749152,"(E)-4-oxonon-2-en-1-ol is a medium-chain fatty alcohol that is (E)-non-2-en-1-ol which is substituted with an oxo group at position 4. It has a role as a mouse metabolite. It is a medium-chain primary fatty alcohol, an enone and a primary allylic alcohol." +49866428,"3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine is a non-proteinogenic L-alpha-amino acid obtained by formal condensation of the 3-oxo group of L-topaquinone with the amino group of 2-phenylethylamine. It has a role as a metabolite. It derives from a L-topaquinone and a 2-phenylethylamine." +5312816,(R)-2-hydroxyhexacosanoic acid is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of hexacosanoic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexacosanoate. +6950390,(R)-2-hydroxy-3-methylbutyrate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyrate. +7276368,"Glu-Gly-Phe is a tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. It derives from a L-glutamic acid and a L-phenylalanine." +71768152,O-oleoylanandamide is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of anandamide. It is a fatty acid ester and a fatty amide. It derives from an anandamide and an oleic acid. +9881821,"Silthiofam is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from 4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxlic acid with the amino group of allylamine. A fungicide seed dressing for cereals used mainly to control 'take-all'. It has a role as an antifungal agrochemical. It is a member of thiophenes, an organosilicon compound, a monocarboxylic acid amide, an olefinic compound and an amide fungicide." +59841416,6-O-(carboxymethyl)fluorescein ethyl ester is a carboxylic ester that is the ethyl ester of fluorescein in its ring-opened acid form and substituted on one of the oxygen functions of the xanthene nucleus by a carboxymethyl group. It has a role as a fluorescent probe. It is an ethyl ester and a dicarboxylic acid monoester. It derives from a fluorescein. +25203561,3-sulfonatolactate(2-) is an organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid. It is a hydroxy monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfolactic acid. +8150,"Diglyme is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol." +91825705,"Beta-D-GlcpA3S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is an amino pentasacchride comprising a chain of 3-O-sulfo-beta-D-glucuronic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->4), (1->3) and (1->4). It is an amino pentasaccharide and a glucosamine oligosaccharide." +46878469,1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside is conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside. +91972288,Archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol. +91826576,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +135874855,2'-deoxyinosine 5'-diphosphate(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyinosine 5'-diphosphate; major species at pH 7.3. It is a conjugate base of a 2'-deoxyinosine-5'-diphosphate. +16081995,"Hyperinol B is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by hydroxy groups at position 3 and 22 (the 3beta,19alpha,22alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a gamma-lactone, a bridged compound, a diol, a hexacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane." +44140560,"Alexa Fluor 480(3-) is the anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye. It derives from a fluorescin." +42607306,"6-epi-lipoxin A4 is a C20 hydroxy fatty acid having (5S)-, (6S)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid." +53356674,Ferroheme b(2-) is dicarboxylate anion of ferroheme b; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a cyclic tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a ferroheme b. +203911,"Deptropine is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has a role as a parasympatholytic, a H1-receptor antagonist and a muscarinic antagonist. It is an azabicycloalkane and an ether. It derives from a tropine." +4066086,6-(2-hydroxyethoxy)-6-oxohexanoic acid is a dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of adipic acid. It has a role as a human urinary metabolite. It is a hydroxy monocarboxylic acid and a dicarboxylic acid monoester. It derives from an ethylene glycol and an adipic acid. +9142,"Perylene is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of perylenes." +91332,(1-hydroxycyclopentyl)phenylacetic acid is (1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group. It is a tertiary alcohol and a monocarboxylic acid. +71296134,Lyciumoside IV is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. +35703,7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It derives from an umbelliferone. +45266826,"Mephedrone is an aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes. It has a role as a xenobiotic and an environmental contaminant. It is a member of amphetamines, an aromatic ketone and a secondary amino compound. It derives from a propiophenone." +46173476,Phenylglyoxylyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a phenylglyoxylyl-CoA. +10469,"Hexacosanoic acid is a 26-carbon, straight-chain, saturated fatty acid. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a cerotate." +6326969,Phosphonate(2-) is a divalent inorganic anion obtained by removal of both protons from phosphonic acid It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphonate(1-). +86289451,12(R)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from a 12(R)-HPETE and a methyl arachidonate. It is an enantiomer of a 12(S)-HPETE methyl ester. +26070,"(1S,2R)-tranylcypromine is a 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is a conjugate base of a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine." +24778939,1-oleoyl-2-linoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 36:3 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine. It derives from an oleic acid. +115260,S-methylglutathione is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a methyl group. It is a S-substituted glutathione and a methyl sulfide. It is a tautomer of a S-methylglutathione zwitterion. +440773,3-ketosucrose is a glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group. It is a glycosyl glycoside and a keto-disaccharide. +5494421,"4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile is a triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has a role as an epitope. It is a member of triazoles, an organofluorine compound and a secondary alcohol. It derives from a benzonitrile." +72715803,Beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OMe is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is a methyl glycoside and an amino disaccharide. +124322,"1,N(2)-ethenoguanine is a nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine." +44223981,"3'-L-lysyl-AMP is an L-lysyl ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-lysyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +25058197,"Selegiline hydrochloride is a hydrochloride and a terminal acetylenic compound. It has a role as an antiparkinson drug, a dopaminergic agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It contains a (-)-selegiline(1+)." +86583488,2-carboxymyristoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxymyristic acid. It is a conjugate acid of a 2-carboxymyristoyl-CoA(5-). +8035,"2,5-hexanedione is a diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone It has a role as a human xenobiotic metabolite and a neurotoxin. It is a diketone and a methyl ketone. It derives from a hydride of a hexane." +135494300,"Deoxyviolacein is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has a role as a bacterial metabolite, an antibacterial agent and an antifungal agent. It is an olefinic compound, a member of oxindoles and a member of pyrroles. It derives from a proviolacein." +2554,"Carbamazepine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. It has a role as an anticonvulsant, an EC 3.5.1.98 (histone deacetylase) inhibitor, a mitogen, a glutamate transporter activator, an antimanic drug, an analgesic, a non-narcotic analgesic, an environmental contaminant, a xenobiotic, a drug allergen and a sodium channel blocker. It is a dibenzoazepine and a member of ureas." +71514783,Ascr#9 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (4R)-4-hydroxypentanoic acid. It is a conjugate acid of an ascr#9(1-). +53480930,2-icosanoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:0. It derives from an icosanoic acid. +54711929,"(2Z,4E)-2-hydroxymuconate(2-) is a hexadienedioate compound having a 2-hydroxy substituent. It derives from a muconate. It is a conjugate base of a (2Z,4E)-2-hydroxymuconic acid." +135955598,Omocianine is a C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine. +131801239,"(S,S)-2-oleoylglycero-1-phospho-1'-glycerol is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol." +42611257,"Vemurafenib is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a pyrrolopyridine, a sulfonamide, a member of monochlorobenzenes, a difluorobenzene and an aromatic ketone." +70697811,"3beta-[(O-beta-D-glucopyranosyl-(1->3)-4,6-dideoxy-2-O-methyl-beta-D-gulopyranosyl)]-5beta,14beta-dihydroxy-19-oxocard-20(22)enolide is a cardenolide glycoside that is strophanthidin attached to a 4,6-dideoxy-3-O-(beta-D-glucopyranosyl)-2-O-methyl-beta-D-xylo-hexopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a 19-oxo steroid, a 5beta-hydroxy steroid, a disaccharide derivative and a steroid aldehyde. It derives from a strophanthidin." +446101,N-acetyl-beta-D-galactosamine 4-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It derives from a N-acetyl-beta-D-galactosamine. +11246062,"Deoxyaureothin is a 4-pyranone that is 2-methoxy-3,5-dimethyl-4H-pyran-4-one which is substituted at position 6 by a 2,4-dimethyl-1-(p-nitrophenyl)hexa-1,3-dien-6-yl group (the E,E isomer). It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, an olefinic compound, a polyketide and a ketene acetal." +15366546,"7-glycidyloxy-9-(2-glycidyloxycarbonylphenyl)-2-xanthone is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has a role as a fluorescent probe. It is an epoxide, a benzoate ester, an aromatic ether and a xanthene dye. It derives from a fluorescein." +70678597,"Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-)." +135398614,"2'-deoxyinosine-5'-monophosphate is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-phosphate(2-)." +5460712,Heptacene is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of heptacenes. +21151226,"5beta-dihydroaldosterone is a 3-oxo-5beta-steroid formed from aldosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a steroid aldehyde, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone. It derives from a hydride of a pregnane." +88064,N-acetyl-L-alanine is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-alanine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-alaninate. +5280893,"15(S)-HPETE is the (S)-enantiomer of 15-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15(S)-HPETE(1-). It is an enantiomer of a 15(R)-HPETE." +11687449,"Drymaritin is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotetracyclic compound. It derives from a canthin-6-one." +57339279,"3,4-dihydro-4-hydroxyphenylpyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydro-4-hydroxyphenylpyruvic acid." +11707110,"Trametinib is a pyridopyrimidine that is used (as its dimethyl sulfoxide addition compound) for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a pyridopyrimidine, an organofluorine compound, an organoiodine compound, a member of acetamides, a ring assembly, a member of cyclopropanes and an aromatic amine." +79532,"N(1)-isopropyl-2-methylpropan-1,2-diamine is a primary aliphatic amine that is propan-1,2-diamine substituted by an isopropyl group at N(1) and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine." +92136109,Ethyl dodec-2-enoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of dodec-2-enoic acid with the hydroxy group of ethanol. It is a long-chain fatty acid ethyl ester and an enoate ester. +20057076,Dehydroepiandrosterone sulfate(1-) is the conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroepiandrosterone sulfate. +54588925,"UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component. It derives from a 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose. It is a conjugate acid of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-)." +6932058,Indole-3-carboxylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is a conjugate base of an indole-3-carboxylic acid. +25201830,Phosphonatoguanidiniumylacetate(2-) is dianion of phosphoguanidinoacetic acid having anionic carboxylic acid and phosphoramido groups and a protonated imino group. It is a conjugate base of a phosphoguanidinoacetic acid. +25516,Ammonium fluoride is a fluoride salt having ammonium (NH4+) as the counterion. It is an ammonium salt and a fluoride salt. +6951137,N-methylproline zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-methylproline; major species at pH 7.3. It has a role as a plant metabolite and a human metabolite. It is a tautomer of a N-methylproline. +72193793,"(3R,15Z)-3-hydroxytetracosenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z)-3-hydroxytetracosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z)-3-hydroxytetracosenoyl-CoA." +52921813,"(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid is a very long-chain omega-3 fatty acid that is hexacosanoic acid having six double bonds located at positions 8, 11, 14, 17, 20, 23 (the 8Z,11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate." +54675821,Gallate is a trihydroxybenzoate that is the conjugate base of gallic acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a gallic acid. +11768,"Anthragallol is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite." +85739,"N(6)-(2,4-dinitrophenyl)lysine is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a lysine derivative and a non-proteinogenic alpha-amino acid. It contains a 4-aminobutyl group. It derives from a lysine." +126941,"Methotrexate is a member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid. It is a conjugate acid of a methotrexate(1-)." +440336,S-adenosyl-4-methylthio-2-oxobutanoic acid is a sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a 4-methylthio-2-oxobutanoic acid. It is a conjugate acid of a S-adenosyl-4-methylthio-2-oxobutanoate. +121945,"N(6)-dansyl-L-lysine is an L-lysine derivative with a dansyl group at the N(6)-position. It has a role as an epitope. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a sulfonamide." +22034936,4-hydroxy-3-nitrophenylacetaldehyde is a C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a member of phenylacetaldehydes and a member of 2-nitrophenols. It is a conjugate acid of a 4-hydroxy-3-nitrophenylacetaldehyde(1-). +31401,"Ursodeoxycholic acid is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an ursodeoxycholate." +3100,"Diphenhydramine is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound." +91972241,"(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate groups of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA." +7021820,Lys-Tyr is a dipeptide formed from L-lysine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-lysine and a L-tyrosine. +84224,"Picloram-methyl is a methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has a role as a herbicide. It is an aminopyridine, a chloropyridine and a methyl ester. It derives from a picloram." +1122,"2-hydroxy-3-oxopropanoic acid is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an aldehyde. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a 2-hydroxy-3-oxopropanoate." +11126,2-methylthiophene is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It derives from a thiophene. +86290089,1-stearoyl-2-arachidonoylphosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1-stearoyl-2-arachidonoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoylphosphatidic acid. +23271360,4-hydroxy-3-methoxybenzene-1-sulfonate is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-methoxybenzene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-methoxybenzene-1-sulfonic acid. +135993298,"2,6,7-trihydroxy-3-methylnaphthalene-1,4-dione is a naphthoquinone that is naphthalene-1,4-dione substituted by hydroxy groups at positions 2, 6 and 7 and a methyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone." +21117332,Aldehydo-D-galactose 6-phosphate(2-) is an doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3. It is a conjugate base of an aldehydo-D-galactose 6-phosphate. +31404,"2,6-di-tert-butyl-4-methylphenol is a member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has a role as an antioxidant and a food additive. It derives from a phenol." +53480945,"Lysophosphatidylethanolamine (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +11045,"2,4,6-trinitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive and a reagent. It is a C-nitro compound and an arenesulfonic acid." +56951730,"Ins-1-P-Cer(t18:0/2-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)phytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-24:0)(1-)." +90659868,"15-dehydroprostaglandin A1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-dehydro-prostaglandin A1, obtained by deprotonation of the carboxy group.; major species at pH 7.3. It derives from a prostaglandin A1(1-). It is a conjugate base of a 15-dehydroprostaglandin A1." +21924844,2-hydroxyhexanoate is a hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has a role as an animal metabolite. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxyhexanoic acid. +644235,4-nitrophenolate is a phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrophenol. +86289435,"2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-) is a phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside." +132282501,Oscr#38-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#38-CoA; major species at pH 7.3. It is a conjugate base of an oscr#38-CoA. +11320774,"Brasilinolide A is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal and immunosuppressive activity. It has a role as a metabolite, an immunosuppressive agent and an antifungal agent. It is a macrolide antibiotic, a malonate ester, a deoxy hexoside and an epoxide." +71317118,O-glutaroyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has a role as a human metabolite. It derives from a glutaric acid. +119498,"Destosyl pyrazolate is a member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical, a carotenoid biosynthesis inhibitor and a herbicide. It is a member of acetophenones, a dichlorobenzene, a member of pyrazoles, an organic hydroxy compound and a pyrazole pesticide." +671,"1,4-dihydroxy-2-naphthoic acid is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a dihydroxy monocarboxylic acid, a naphthoic acid, a member of naphthalenediols and a naphthohydroquinone. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate." +445651,"5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It derives from a valeric acid." +49791969,3-phosphoglycerate(3-) is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a 3-phosphoglycerate and a phosphoglycerate. It is a conjugate base of a 3-phosphoglycerate(2-) and a 3-phosphoglyceric acid. +547687,"1-chlorobutan-2-ol is a secondary alcohol that is butan-2-ol in which one of the methyl hydrogen atoms is substituted by chlorine. It has a role as a human metabolite. It is an organochlorine compound, a secondary alcohol and a volatile organic compound." +14356996,"Ajugamarin G1 is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide." +122391267,"6-thio-beta-D-galactose is a thiosugar that is beta-D-galactopyranose in which the hydroxy group at position 6 is replaced by a sulfanyl group. It is a thiosugar, a thiol and a monosaccharide derivative." +50994837,"Robustaside F is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a monosaccharide derivative, a polyphenol and an aromatic ether." +91666433,"N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine." +126843470,"15,17(3)-seco-F430-17(3)-acid(6-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of 15,17(3)-seco-F430-17(3)-acid; major species at pH 7.3. It is a hexacarboxylic acid anion and a cyclic tetrapyrrole anion. It is a conjugate base of a 15,17(3)-seco-F430-17(3)-acid." +132282484,"Oscr#33(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#33." +439903,5-acetamidopentanoic acid is a member of the class of acetamides that is the acetyl derivative of 5-aminopentanoic acid. It has a role as a metabolite. It derives from a 5-aminopentanoic acid. It is a conjugate acid of a 5-acetamidopentanoate. +5281699,"Tamarixetin is a monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin." +49852361,(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine is an organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group. It is an organic phosphoramidate and a nucleotide-amino acid. It derives from an adenosine 5'-monophosphate. +46931124,1-O-(alpha-D-glucopyranuronosyl)-N-tetradecanoyldihydrosphingosine is a glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from a D-glucopyranuronic acid. +91972191,"Galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A is a lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-)." +25200497,S-methyl glutathione(1-) is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methyl glutathione. The major microspecies at pH 7.3. It is a S-substituted glutathione(1-) and a methyl sulfide. It derives from a glutathionate(1-). It is a conjugate base of a S-methylglutathione zwitterion. +49859713,"(11Z,14Z)-icosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-icosadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z)-icosadienoic acid. It is a conjugate acid of an (11Z,14Z)-icosadienoyl-CoA(4-)." +27455,"Ammonium nickel sulfate is a nickel coordination entity comprising ammonium, nickel and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is an ammonium salt, a metal sulfate and a nickel coordination entity. It contains a nickel(2+)." +443380,"Candoxatrilat is a dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a dicarboxylic acid and a dicarboxylic acid monoamide." +91857527,Alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-beta-D-Galp is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Galp-(1->6)-beta-D-Galp. +5280555,"4-coumaroylshikimic acid is a cyclohexenecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a shikimic acid. It is a conjugate acid of a 4-coumaroylshikimate." +10416460,"Trilobacin is a polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen. It has a role as a plant metabolite and an antineoplastic agent. It is a polyketide, a butenolide and a triol." +118981773,"Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of two beta-D-glucosyl residues, an alpha-D-glucosyl residue and (at the reducing end) an alpha-D-galactosyl residue, all linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative." +7093102,"(2R,4R)-rose oxide is a rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is an enantiomer of a (2S,4S)-rose oxide." +71581073,"(3S)-3-methyl-2-oxo-3-phenylpropanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3S)-3-methyl-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S)-3-methyl-2-oxo-3-phenylpropanoic acid." +70680364,N-henicosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d38:1). It derives from a 15-methylhexadecasphing-4-enine and a henicosanoic acid. +10366595,"Aiphanol is a lignan that is (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanol which is substituted by a 2-(3,5-dihydroxyphenyl)ethenyl group at position 6 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3. It is a stilbenolignan isolated from the seeds of Aiphanes aculeata and exhibits potent inhibitory efficacy against cyclooxygenase-1 and -2 (COX-1 and COX-2). It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a stilbenoid, a lignan, an aromatic ether and a benzodioxine." +6433207,"S-(1,2-dichlorovinyl)-L-cysteine is an L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group. It is an organochlorine compound, a monocarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid." +23616133,Trehalulose is a glycosyl glycoside prepared from alpha-D-glucopyranosyl and beta-D-fructofuranose residues. It has a role as a sweetening agent and a bacterial metabolite. +86344,1-methyl-3-propyl-7H-xanthine is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has a role as a bronchodilator agent. It derives from a 1-methyl-7H-xanthine and an enprofylline. +15946636,"4-methyl-5-pentylbenzene-1,3-diol is a resorcinol having methyl and pentyl groups at positions 4 and 5 respectively. It has a role as an antineoplastic agent." +7010590,Ala-Ala-Gly is a tripeptide composed of two L-alanine units and a glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a glycine. +51042410,"Seco-plakortolide P is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol." +129320473,"(+)-corvol ether A is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, an organic heterotricyclic compound and a cyclic ether." +135923532,"Hyperixanthone A is a member of the class of xanthones that is 1H-xanthene-2,9-dione substituted by hydroxy groups at positions 3, 6 and 8, a 2-methylbut-3-en-2-yl group at position 5 and two prenyl groups at position 1. IT has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol." +2328,"Bentazone is a benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide." +53479734,"1-[(11Z,14Z)-icosadienoyl]-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as (11Z,14Z)-icosadienoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an (11Z,14Z)-icosadienoic acid." +71482,"Azamethiphos is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an oxazolo[4,5-b]pyridin-2(3H)-one." +183094,Spinosyn D is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide. +13917079,"All-trans-1,6-seco-1,2-didehydroretinal is a seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created." +86289948,N(4)-bis(aminopropyl)spermidine(5+) is a quaternary ammonium ion obtained by protonation of the four primary amino groups of N(4)-bis(aminopropyl)spermidine. It has a role as a bacterial metabolite. It is a conjugate base of a N(4)-bis(aminopropyl)spermidine(1+). +50909267,"Buddlenol A is a lignan isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a member of benzofurans, a dimethoxybenzene, a primary alcohol, an aldehyde and a lignan." +24778679,1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and myristoyl (tetradecanoyl) respectively. It is a phosphatidylcholine 30:0 and a tetradecanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine. +9927340,Beta-L-Fucp-(1->2)-beta-D-Galp is a glycosylgalactose consisting of beta-L-fucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a beta-D-galactose. +49852420,4-hydroxy-L-threonine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-threonine; major species at pH 7.3. It is a tautomer of a 4-hydroxy-L-threonine. +49859629,(S)-3-hydroxydecanoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydecanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxydecanoyl-CoA. +12073,"3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate." +443279,"6,8-di-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin." +99278,Gly-Glu is a dipeptide formed from glycyl and L-glutamic acid residues. It has a role as a metabolite. It is a conjugate acid of a Gly-Glu(1-). +145692,S-methyl-L-methionine is a sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion. +39793,VX nerve agent is a organic thiophosphate that is the ethyl ester of S-{2-[di(propan-2-yl)amino]ethyl} O hydrogen methylphosphonothioate. A toxic nerve agent used in chemical warfare. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic thiophosphate and a tertiary amino compound. +138911117,"19-O-acetylhoerhammericine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-O-acetylhoerhammericine." +70697896,"14-hydro-15-hydroxyajugachin A is a diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide." +9261,Pyrazine is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine. +3033,"Diclofenac is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-)." +118796869,Beta-citryl-Glu-Glu is a dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a beta-citryl group. It derives from a citric acid and a Glu-Glu. +70697758,"Saponaceol A is a tetracyclic triterpenoid isolated from Tricholoma saponaceum. It has a role as a plant metabolite. It is a triterpenoid, a tetracyclic triterpenoid, a tetrol, a methyl ester and a secondary carboxamide." +124069,"Dihydrosanguinarine is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine." +72551520,"(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA." +57288566,Gln-Phe is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-phenylalanine. It derives from a L-glutamine and a L-phenylalanine. +12773793,(R)-econazole nitrate is an organic nitrate salt prepared from equimolar amounts of (R)-econazole and nitric acid. It contains a (R)-econazole. It is an enantiomer of a (S)-econazole nitrate. +90472060,"Lixisenatide is a forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has a role as a glucagon-like peptide-1 receptor agonist, a hypoglycemic agent and a neuroprotective agent. It is a polypeptide and a peptidyl amide." +82170,L-glucitol is the L-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-glucitol. +91666417,"(Kdo)2-lipid A 1-diphosphate (E. coli) is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having a diphosphate in place of the phosphate group at position 1 It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A 1-diphosphate(7-) (E. coli)." +471,"Taxifolin is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a pentahydroxyflavanone, a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a quercetin." +11092114,"Novamethymycin is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a macrolide antibiotic and an enone. It is a conjugate base of a novamethymycin(1+)." +5281056,"(S)-timolol maleate is the maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous)." +10001590,"Brasixanthone C is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones and a peroxol." +126456508,"(S)-2,4-dihydroxy-3-oxobutanoic acid is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 3 as well as two hydroxy substituents at positions 2 and 4 (the S-enantiomer). It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a (S)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoic acid." +22873403,Allyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol. It derives from an allyl alcohol and an UTP. +68625832,"2-O-palmitoyl-alpha,alpha-trehalose is a monoacyl alpha,alpha-trehalose in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid." +86289565,2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It derives from a 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It is a conjugate acid of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-). +14504290,N-hexadecanoyltaurine is a fatty acid-taurine conjugate derived from hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyltaurine(1-). +72551556,"19-HETE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 19-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 19-HETE." +25202002,Thiomorpholine-3-carboxylic acid zwitterion is zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid. +68592,"Metronidazole hydrochloride is a hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It contains a metronidazole(1+)." +194428,2-deoxy-scyllo-inosamine is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+). +52921647,"Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe is a methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is a methyl glycoside, a hexasaccharide derivative and a glucosamine oligosaccharide." +10508510,Stevastelin B is a 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle. +118797925,"1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and octadecanoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an octadecanoic acid." +12991809,"11,20-dihydroxysugiol is an abietane diterpenoid that is 11-hydroxysugiol in which one of the hydrogens of the methyl group attached to a ring junction has been replaced by a hydroxy group. It has a role as an antioxidant and a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols, a primary alcohol and a cyclic terpene ketone. It derives from a ferruginol, an 11-hydroxysugiol and an 11,20-dihydroxyferruginol." +49791954,L-saccharopinate(1-) is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an alpha-amino-acid anion and a tricarboxylic acid anion. It is a conjugate base of a L-saccharopine. +70697852,"Salvin B is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 3, 6 and 24 (the 3alpha,6alpha stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triol. It derives from a hydride of an ursane." +70680303,"Alpha-KDN-(2->3)-beta-D-Galp-(1->4)-D-Glcp is a linear trisaccharide consisting of alpha-KDN, beta-D-galactose and D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope." +23427221,"Cystodytin H is an alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an enamide, an enone, an organic heterotetracyclic compound, an alkaloid ester and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid, an elaidic acid and a cystodytin D." +71728353,"Thr-Pro-Tyr is a tripeptide composed of L-threonine, L-proline, and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-proline and a L-tyrosine." +82622,"Benzene-1,2-disulfonic acid is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively." +14605198,"Lactiflorin is an organic heteropentacyclic compound with formula C23H26O10, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, a cyclic ketal, a cyclic ketone and a bridged compound." +11333,Lactulose is a synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has a role as a laxative and a gastrointestinal drug. +5459361,1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has a role as an epitope. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-). +9835868,"Palmitoleoyl ethanolamide is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitoleic acid. It has a role as an anti-inflammatory agent. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(monounsaturated fatty acyl)ethanolamine and a N-acylethanolamine 16:1. It derives from a palmitoleic acid." +79014,"D-glyceraldehyde is the D-enantiomer of glyceraldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glyceraldehyde." +23393,2-(chloromethyl)pyridine is an organochlorine compound that is pyridine substituted at position 2 by a chloromethyl group. It is a member of pyridines and an organochlorine compound. It is a conjugate base of a 2-(chloromethyl)pyridinium. +5280880,Prostaglandin A2 is a prostaglandins A. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin A2(1-). +16083184,"8-lavandulylkaempferol is a tetrahydroxyflavone that is kaempferol substituted by a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of flavonols and a tetrahydroxyflavone. It derives from a kaempferol." +45480635,"Alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap2Ac is a linear tetrasaccharide derivative consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl-alpha-L-rhamnose at the reducing end." +86289395,Beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc(1->3)-beta-D-Gal-(1->4)-D-Glc is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is an amino pentasaccharide and a glucosamine oligosaccharide. +25245528,CDP-alpha-D-glucose(2-) is a CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is a CDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a CDP-alpha-D-glucose. +9547947,"4-deoxy-beta-L-threo-hex-4-enopyranuronic acid is a hexuronic acid that is 3,4-dihydro-2H-pyran-6-carboxylic acid substituted by a hydroxy group at each of the positions 2, 3, and 4 (the 2S,3R,4S-diastereoisomer). It is a conjugate acid of a 4-deoxy-beta-L-threo-hex-4-enopyranuronate." +9543633,"(9Z,12Z)-octadeca-9,12-dien-6-ynoic acid is a straight-chain polyunsaturated fatty acid composed of eighteen carbons and containing two double bonds, both with Z-geochemistry, at positions 9 and 12 as well as a triple bond at position 6. It is a polyunsaturated fatty acid, an acetylenic fatty acid, an olefinic fatty acid, a long-chain fatty acid and a straight-chain fatty acid." +123642,"Lofentanyl is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide." +251890,"Beta-colubrine is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 2 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine." +135398645,"(6R)-5,10-methylenetetrahydrofolic acid is the (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a (6R)-5,10-methylenetetrahydrofolate(2-)." +70680262,"Cimifoetiside A is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a diol, a bridged compound, an oxacycle, a tertiary alcohol and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane." +5283584,N-icosanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-icosanoyl derivative of sphingosine. It derives from a sphingosine and an icosanoic acid. It is a conjugate acid of a N-eicosanoylsphingosine 1-phosphate(2-). +52921580,L-selenocystathionine zwitterion is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3. It is a tautomer of a L-selenocystathionine. +40468156,"(S)-warfarin(1-) is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (S)-warfarin. It is an enantiomer of a (R)-warfarin(1-)." +10606580,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-2,5-anhydro-D-Man is a branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (2->3), (1->4), (1->3), (1->4) and (1->6), to the N-acetyl-glucosaminyl residue of which is linked also (1->6) an alpha-sialyl-(2->3)-beta-D-galactosyl disaccharide unit, while to the 2,5-anhydro-D-mannose residue at the reducing end is also linked (1->4) a further alpha-sialyl(2->3)-beta-D-galactosyl disaccharide unit. Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from a the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It has a role as an epitope." +9547215,"Bufalin is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a bufanolide." +71464637,"Leu-Thr-Ala is a tripeptide composed of L-leucine, L-threonine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-alanine." +6857424,4-(beta-D-glucosyloxy)benzoate is a benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is a conjugate base of a 4-(beta-D-glucosyloxy)benzoic acid. +15402,"Nereistoxin is toxin isolated from marine segmented worm, Lumbriconereis heterodopa. It is also the active insecticide of the proinsecticide thiocyclam. It has a role as a toxin and an insecticide." +25105079,1-O-(alpha-D-galactopyranosyl)-N-[8-(4-methoxyphenyl)octanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-methoxyphenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +667528,"(R)-etodolac is the R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It is an enantiomer of a (S)-etodolac." +93542,"Fluthiacet-methyl is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet." +6443680,"20-hydroxylipoxin B4 is a member of the class of lipoxins that is lipoxin B4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin B4. It is a conjugate acid of a 20-hydroxylipoxin B4(1-)." +86289898,"Ibho#18 is an omega-hydroxy fatty acid ascaroside that is bhos#18 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#18 and a (3R)-3,11-dihydroxyundecanoic acid." +54738,"2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is a member of pyridines, a member of imidazolines, an imidazolone and a pyridinemonocarboxylic acid." +9793905,S-allylcysteine is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a tautomer of a S-allylcysteine zwitterion. +23256526,"1alpha-hydroxytestosterone is a C19-steroid that is testosterone carrying an additional hydroxy substituent at the 1alpha-position It is a 17beta-hydroxy steroid, a 3-oxo steroid, a C19-steroid, a 1-hydroxy steroid and an androstanoid. It derives from a testosterone." +84298,"Asperuloside is a iridoid monoterpenoid glycoside isolated from Galium verum. It has a role as a metabolite. It is an iridoid monoterpenoid, a beta-D-glucoside, a monosaccharide derivative, an acetate ester and a gamma-lactone." +25203006,Laricitrin(1-) is the conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3. It is a conjugate base of a laricitrin. +445070,"Farnesol is a farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has a role as a plant metabolite, a fungal metabolite and an antimicrobial agent. It is a farnesane sesquiterpenoid, a primary alcohol and a polyprenol." +53359577,"(+)-(8S,8'R)-4-hydroxy-3,3',4',5'-tetramethoxylignan is a lignan that is 2,3-diemthylbutane substituted by a 3,4,5-trimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a member of methoxybenzenes." +132274122,Aztreonyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of aztreonam by the epsilon-amino group of the L-lysine molecule. It contains an aztreonyl group. It derives from an aztreonam. +51351753,"Cis-tetradec-3-enoyl-CoA is a tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group. It is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a cis-tetradec-3-enoyl-CoA(4-)." +122198192,"Viscumneoside IV is a viscumneoside that is rhamnacine (3',7-dimethylquercetin) in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucoside and in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by formal condensatio with the pro-R carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a 3-hydroxy-3-methylglutaric acid and a rhamnacene." +91845040,Beta-D-Galf-(1->3)-D-Galf is a glycosylgalactose consisting of beta-D-galactofuranose and D-galactofuranose residues joined in sequence by a (1->3) glycosidic bond It derives from a D-galactofuranose and a beta-D-galactofuranose. +70680342,"Beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino trisaccharide comprised of two N-acetyl-beta-D-glucosamine residues linked (1->4) and (1->6) to N-acetyl-alpha-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +25244827,Aerobactinate(3-) is a tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is a conjugate base of an aerobactin. +45259182,2-oxophytanate is conjugate base of 2-oxophytanic acid. It is a 2-oxo monocarboxylic acid anion and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a 2-oxophytanic acid. +40454626,N-carbamoyl-D-phenylglycine(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. It derives from a D-alpha-phenylglycine. It is a conjugate base of a N-carbamoyl-D-phenylglycine. +71297467,"Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino nonasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide." +86289172,"(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate is a hexatriacontapentaenoate that is the conjugate base of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid." +445344,Octanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of an octanoyl-CoA(4-). +25457,2-dodecylbenzenesulfonic acid is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite. +40490690,"(5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid." +673,"N,N-dimethylglycine is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion." +6335802,"Rubidium-87 atom is the stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2." +6971246,Crotonate is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is a conjugate base of a crotonic acid. +439544,"N,N'-diacetylchitobiose is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine." +5496506,"L-erythro-sphingosine is a (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry. It is a conjugate base of a L-erythro-sphingosine(1+). It is an enantiomer of a sphingosine." +25245232,Pseudouridine 5'-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of pseudouridine 5'-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pseudouridine 5'-phosphate. +70678631,"Carboxynorspermidine is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxynorspermidine(2+). It derives from a hydride of a bis(3-aminopropyl)amine." +25178260,"3-hydroxymethyl-4-methyl-furan-2(5H)-one is a butenolide that is furan-2(5H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a butenolide and a primary alcohol." +17154,4-amino-2-chlorobenzoic acid is 4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is an aminobenzoic acid and a member of monochlorobenzenes. +440082,"2,4'-dihydroxyacetophenone is a dihydroxyacetophenone that is ethanone substituted by a hydroxy group at position 2 and a 4-hydroxyphenyl group at position 1. It is a member of phenols, a primary alpha-hydroxy ketone and a dihydroxyacetophenone." +25244519,Crocetin(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is a conjugate base of a crocetin. +6923347,N-acetyl-D-tryptophanate is the conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3. It derives from a D-tryptophanate. It is a conjugate base of a N-acetyl-D-tryptophan. It is an enantiomer of a N-acetyl-L-tryptophanate. +46173323,5-guanidino-3-methyl-2-oxopentanoic acid zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid. +4453098,"Indoxyl sulfate(1-) is an aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an indoxyl sulfate." +9742,3-fluoroaniline is a derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. It is a primary arylamine and a fluoroaniline. +135398638,"Hypoxanthine is a purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has a role as a fundamental metabolite. It is an oxopurine, a purine nucleobase and a nucleobase analogue. It derives from an adenine." +6857431,Arsenite(1-) is an arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. It is an arsenite ion and a monovalent inorganic anion. It is a conjugate base of an arsenous acid. It is a conjugate acid of an arsenite(2-). +24778955,"1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:7 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an oleic acid." +46878430,4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-) is tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate. +6437847,"13-HPODE is an HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroperoxy group is at position 13. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 13-HPODE(1-)." +72199331,Validoxylamine A(1+) is an organic cation resulting from the protonation of the amino group of validoxylamine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a validoxylamine A. +44468060,"Isovitexin 2''-O-arabinoside is an arabinoside, a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It has a role as a metabolite. It derives from an isovitexin." +18987871,2-hydroxyhexadecanal is a hydroxy fatty aldehyde that is hexadecanal in which one of the hydrogens at position 2 has been replaced by a hydroxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy fatty aldehyde and a long-chain fatty aldehyde. It derives from a hexadecanal. +72715841,"(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid." +52924718,"1-docosanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and pentadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid." +2733489,"Fumonisin B2 is a fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). It has a role as an Aspergillus metabolite and a carcinogenic agent. It is a fumonisin, a primary amino compound, a diol and a diester." +7857630,(1R)-1-phenylethanaminium is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1R)-1-phenylethanamine. It is an enantiomer of a (1S)-1-phenylethanaminium. +73973,Sodium selenide is an inorganic sodium salt having selenide as the counterion. It has a role as a reducing agent and a poison. It contains a selenide. +5284648,"3',4',7-trihydroxyisoflavone is a 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'. It has a role as a metabolite, an antineoplastic agent and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It derives from a daidzein." +92109,"Gibberellin A4 is a C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A4(1-)." +11274333,Lomitapide mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of lomitapide and methanesulfonic acid. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It contains a lomitapide(1+). +44229111,2-dehydro-3-deoxy-D-gluconate is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-D-gluconic acid. +119304,"7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid is a imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group. It is an imidazolidine-2,4-dione, a secondary alcohol and a monocarboxylic acid." +70680355,N-hexadecanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +45479508,Menaquinol-9 is a menaquinol having a side chain composed of nine isoprenoid units. It has a role as an electron donor. +129626638,"Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide is a nickel coordination entity obtained by complexation of nickel(II) with pyridinium-3,5-bisthiocarboxylic acid mononucleotide. It has a role as a cofactor. It is a nickel coordination entity, a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-)." +64747,"Fenoprofen calcium is the dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-narcotic analgesic. It contains a fenoprofen calcium (anhydrous)." +86290181,"2-carboxytetracosanoyl-CoA(5-) is the pentaanion of 2-carboxytetracosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxytetracosanoyl-CoA." +643915,Angelic acid is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has a role as a plant metabolite. It derives from an isocrotonic acid. +3032818,"Naproxol is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic." +125708,"Dibromobimane is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two methyl substituents at positions 2 and 6 as well as two bromomethyl substituents at positions 3 and 5. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole." +102803,4-(1-hydroxyethyl)phenol is a member of the class of phenols that is phenol substituted by a 1-hydroxyethyl group at position 4. It has a role as a mouse metabolite. It is a member of phenols and a member of benzyl alcohols. +24779047,"1-eicosanoyl-2-[(11Z,14Z,17Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:3 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z,17Z)-eicosatrienoyl respectively. It derives from an all-cis-icosa-11,14,17-trienoic acid and an icosanoic acid." +5283583,N-octadecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-octadecananoyl (stearoyl) derivative of sphingosine. It derives from a sphingosine and an octadecanoic acid. It is a conjugate acid of a N-octadecanoylsphingosine 1-phosphate(2-). +96215,Imidazol-4-ylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has a role as a mouse metabolite. It is a monocarboxylic acid and a member of imidazoles. It derives from an acetic acid. It is a conjugate acid of an imidazol-4-ylacetate. It is a tautomer of an imidazol-5-ylacetic acid and a 2H-imidazol-4-ylacetic acid. +86289226,"Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino pentasaccharide consisting of a trisaccharide chain of beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and galE mutant of the core oligosaccharide of Neisseria meningitidis." +136181839,Tungsten-bis(molybdopterin guanine dinucleotide)(4-) is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of tungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a W-molybdopterin cofactor. It is a conjugate base of a tungsten-bis(molybdopterin guanine dinucleotide). +15894852,Octylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by an octyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an octylsulfamate. +137333840,Firefly D-sulfoluciferin(2-) is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a firefly sulfoluciferin. It is an enantiomer of a firefly L-sulfoluciferin(2-). +11902902,L-alanyl-L-prolylglycine zwitterion is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Ala-Pro-Gly. Major microspecies at pH 7.3. It is a tautomer of an Ala-Pro-Gly. +54767916,"Ombitasvir is a dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is a member of pyrrolidines, a carbamate ester, an aromatic amide and a dipeptide. It derives from a Val-Pro." +101740002,16-(beta-D-glucopyranosyloxy)hexadecanoic acid is a beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-(beta-D-glucopyranosyloxy)hexadecanoate. +38101,"Carbidopa is the hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug, a dopaminergic agent and an antidyskinesia agent. It is a member of hydrazines, a hydrate, a monocarboxylic acid and a member of catechols. It contains a carbidopa (anhydrous)." +135476782,Bis(molybdopterin guanine dinucleotide)molybdenum is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a bis(molybdopterin guanine dinucleotide)molybdenum(4-). +22049,"Averantin is a tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxyhexyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone." +134160260,"2-hydroxy-3-butenyldesulfoglucosinolate is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. It is a desulfoglucosinolic acid and a secondary allylic alcohol." +25051,"Ancitabine is an organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action. It has a role as a prodrug, an antimetabolite and an antineoplastic agent. It is an organic heterotricyclic compound and a diol. It is a conjugate base of an ancitabine(1+)." +12136681,"Ajugapantin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide." +91826520,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a thirteen-membered glucosamine oligosaccharide that consists of the linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc to which two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man units are attached at positions 3 and 6 of the mannosyl residue. It has a role as an epitope. +91825721,O-pimelylcarnitine is an O-acylcarnitine in which the acyl group specified is pimelyl. It has a role as a metabolite. It derives from a pimelic acid. +56600469,"1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside is a dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside and a dihydroxyanthraquinone." +8178,Triethylene glycol monomethyl ether is a hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a triethylene glycol. +11985121,Ferrocene is a bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has a role as a fuel additive. It is a member of ferrocenes and a bis(eta(5)-cyclopentadienyl)metal(II). +22859864,"N-hydroxy-L-valine is an N-hydroxyamino acid that is derived from L-valine. It is a N-hydroxy-alpha-amino-acid, a member of hydroxylamines and a hydroxy-L-valine. It is a conjugate acid of a N-hydroxy-L-valinate." +23615393,Iminoaspartate is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is a dicarboxylic acid dianion and a C4-dicarboxylate. It is a conjugate base of an iminoaspartic acid and an iminoaspartate(1-). +74539961,Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->3)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds. +46173529,Alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-). +558,5-guanidino-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has a role as a mouse metabolite and a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 5-guanidino-2-oxopentanoate. It is a tautomer of a 5-guanidino-2-oxopentanoic acid zwitterion. +5281787,"Phenethyl caffeate is an alkyl caffeate ester in which 2-phenylethyl is the alkyl component. It has a role as an antineoplastic agent, an anti-inflammatory agent, an immunomodulator, a metabolite, an antioxidant, a neuroprotective agent, an antiviral agent and an antibacterial agent." +16574,"Azaribine is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It derives from a 6-azauridine." +145712510,Beta-D-Galp-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a carbohydrate acid derivative anion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. +7314,Lactobionic acid is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It derives from a lactose. It is a conjugate acid of a lactobionate. +53356710,Beta-D-Galp-(1->6)-D-GlcNAcp is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide. +5312543,"(5Z,11Z,14Z,17Z)-icosatetraenoic acid is an icosatetraenoic acid in which the four double bonds have Z configuration and are located at positions 5, 11, 14 and 17. It has a role as a plant metabolite. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoate." +86289308,"2,3',4,6-tetrahydroxybenzophenone(1-) is a phenolate anion that is the conjugate base of 2,3',4,6-tetrahydroxybenzophenone, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3. It is a conjugate base of a 2,3',4,6-tetrahydroxybenzophenone." +9856673,Asp-His is a dipeptide composed of L-aspartic acid and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-histidine. +134160280,"Beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2 is a branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside." +9798973,"BAY 41-2272 is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a pyrazolopyridine, a member of monofluorobenzenes, an aminopyrimidine and a member of cyclopropanes." +23649245,"Pavinetant is a member of the class of quinolines that is the amide obtained by formal condensation of the carboxy group of 3-[(methanesulfonyl)amino]-2-phenylquinoline-4-carboxylic acid with the amino group of (1S)-1-phenylpropan-1-amine. A neurokinin-3 receptor antagonist that has been trialled as a potential drug for treatment of schizophrenia and menopausal symptoms. It has a role as a neurokinin-3 receptor antagonist and an antipsychotic agent. It is a member of quinolines, a secondary carboxamide, a sulfonamide and an aromatic amide." +1549427,D-Ala-Gly-Gly is a tripeptide composed of one D-alanine and two glycine residues joined in sequence. It has a role as a metabolite. +49867889,"Wybutosine 5'-monophosphate is a ribonucleotide that is the 5'-monophosphate derivative of wybutosine. It is a ribonucleotide, a methyl ester, a carbamate ester and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate." +52925990,1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-). +24778655,1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively It has a role as a Papio hamadryas metabolite. +21862984,3-acetylazepan-2-one is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam. +135563720,Andrastin D(1-) is an enolate anion resulting from the deprotonation of the enol of andrastin D.Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin D. +66655952,"D-glucosyl indole-3-carboxylate is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid." +6449989,"2-aminobut-2-enoic acid is a non-proteinogenic alpha-amino acid. It derives from a 2-butenoic acid. It is a conjugate acid of a 2-aminobut-2-enoate. It is a tautomer of a 2-aminobut-2-enoic acid zwitterion, a 2-iminobutanoic acid and a 2-iminobutanoic acid zwitterion." +46891781,"1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine." +441782,"2,8-dihydroxy-3,4,7-trimethoxydibenzofuran is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and hydroxy groups at positions 2 and 8. It has a role as a plant metabolite. It is a member of dibenzofurans, an aromatic ether and a polyphenol. It derives from a hydride of a dibenzofuran." +104799,"Diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is an organic phosphonate, a member of N-nitrosoureas and an organochlorine compound." +22887034,1-O-glyceryl beta-D-galactofuranoside is a D-galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a glycerol. +441074,"Quinidine is a cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 inhibitor, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a drug allergen. It derives from a hydride of a cinchonan." +182278,"Demethoxyaschantin is a member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a furofuran, a lignan, a dimethoxybenzene and a member of benzodioxoles." +446640,N-(indol-3-ylacetyl)glycine is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is a N-acylglycine and an indoleacetic acid amide conjugate. +53356211,"(-)-(7'S,8S,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7',9-epoxylignan-9'-ol-7-one is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a polyphenol, an aromatic ketone and a primary alcohol." +14052,"Ethambutol is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has a role as an antitubercular agent, an environmental contaminant and a xenobiotic. It is a member of ethanolamines and an ethylenediamine derivative." +53262849,"Lamesticumin C is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes." +24889392,"Quizartinib is a member of the class of phenylureas that is urea in which one of the amino groups has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group while the other has been substituted by a phenyl group substituted at the para- position by an imidazo[2,1-b][1,3]benzothiazol-2-yl group that, in turn, is substituted at position 7 by a 2-(morpholin-4-yl)ethoxy group. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a benzoimidazothiazole, a member of morpholines, a member of isoxazoles and a member of phenylureas." +15983961,"Artemisinic aldehyde is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes." +457,"1-methylnicotinamide is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a nicotinamide." +102571789,"12,20-DiHETE(1-) is an icosanoid anion that is the conjugate base of 12,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from a 12-HETE(1-). It is a conjugate base of a 12,20-DiHETE." +91858899,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Galp is a galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a beta-D-galactopyranosyl-(1->4)-D-galactopyranose." +135886639,"Ent-Photinus luciferin(1-) is a monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ent-Photinus luciferin. It is an enantiomer of a Photinus luciferin(1-)." +156852,"10-hydroxycoronaridine is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has a role as a plant metabolite and a phytoestrogen. It is an organic heteropentacyclic compound, a monoterpenoid indole alkaloid, a methyl ester, a tertiary amino compound, a secondary amino compound and an alkaloid ester. It derives from a (-)-coronaridine. It is a conjugate base of a 10-hydroxycoronaridine(1+)." +70678987,Gadobutrol is a gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent. +126843462,"3-carboxy-3-hydroxypropanoyl-CoA(5-) is an omega-carboxyacyl-CoA(5-) obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any 3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3. It is an omega-carboxyacyl-CoA(5-) and a monocarboxylic acid anion. It is a conjugate base of a 3-carboxy-3-hydroxypropanoyl-CoA." +91855144,"Alpha-D-Glcp-(1->4)-beta-D-Xylp is a disaccharide that is beta-D-xylose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylxylose. It derives from a beta-D-xylose." +45266760,4-O-phosphonato-D-erythronate(3-) is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-erythronic acid. +104727,"Aluminium(3+) is an aluminium cation that has a charge of +3. It is an aluminium cation, a monoatomic trication and a monoatomic aluminium." +46931118,FADH2(2-) is the organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a FADH2. +49859723,(5Z)-icosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-icosenoyl-CoA(4-). +91193006,"2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)." +23670843,"Ethyl eosin is an organic potassium salt having 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate as the counterion. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains an ethyl eosin anion." +54678950,4-hydroxy-6-heptylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound. +46891780,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine." +18283,"Stavudine is a nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase It has a role as an antimetabolite, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral agent. It is an organic molecular entity, a nucleoside analogue and a dihydrofuran. It derives from a thymine." +131953103,"9-cis-4-hydroxyretinoate is a retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-hydroxyretinoic acid." +44176409,"Calcium green 1(6-) is a cationic xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye, a fluorescein and an organic anion." +259587,"N-(2,4-dinitrophenyl)proline is a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a member of pyrrolidines and a proline derivative." +102242110,"Lactucopicrin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone, an oxo monocarboxylic acid and a member of phenols. It derives from a lactucin, an oxalic acid and a 4-hydroxyphenylacetic acid." +21363276,"Jeffamine ED-2001 is a diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (l + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins. It has a role as a crystallisation adjutant. It is a jeffamine diamine, a diamine and a polyether." +12306150,"Taraxastane is a triterpene resulting from the migration of a methyl group in ring E of the oleanane precursor. It is a stereoisomer of the triterpene ursane (18alpha,19alpha,20beta-ursane)." +135886616,"2-amino-6-(1-hydroxyethyl)-7-methyl-7,8-dihydropteridin-4-one is a dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2, 6 and 7 by amino, 1-hydroxyethyl and methyl groups respectively. It has a role as a bacterial metabolite. It is a dihydropterin, an aromatic amine and a secondary alcohol." +3082052,5-phospho-D-ribosylamine is a ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre. It is a ribose monophosphate and a ribosylamine. It is a conjugate acid of a 5-phosphonato-D-ribosylaminium(1-). +104787,"DPDPE is a heterodetic cyclic peptide that is a cyclic enkephalin analogue, having D-penicillaminyl residues located at positions 2 and 5, which form the heterocycle via a disulfide bond. It has a role as a delta-opioid receptor agonist." +5274623,"(2R,3S)-dihydrodehydrodiconiferyl alcohol is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2S,3R)-dihydrodehydrodiconiferyl alcohol." +10092532,"Sesterstatin 3 is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a primary alcohol, a scalarane sesterterpenoid, a secondary alcohol and a terpene lactone." +70697868,"Irilone-4'-O-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside] is a glycosyloxyisoflavone that is irilone attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a disaccharide derivative. It derives from an irilone." +135445750,7-methylguanosine is a positively charged methylguanosine in which a single methyl substituent is located at position 7. It has a role as a metabolite. It is a methylguanosine and an organic cation. +5281663,"1,3,5-trihydroxyxanthone is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol." +195255,"Chloroorienticin B is a glycopeptide that is isolated from Amycolatopsis orientalis. It has a role as a bacterial metabolite and an antimicrobial agent. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a conjugate base of a chloroorienticin B(1+)." +5470965,"Cystothiazole A is an organonitrogen heterocyclic antibiotic that is 2,4'-bi-1,3-thiazole substituted by an isopropyl group at position 2' and a 3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl group at position 4 (the 2E,4R,5S,6E stereoisomer). It is isolated from the culture broth of myxobacterium, Cystobacter fuscus, and exhibits antifungal and cytotoxic activity. It has a role as an antifungal agent, an antineoplastic agent and a bacterial metabolite. It is an organonitrogen heterocyclic antibiotic, a member of 1,3-thiazoles, an enol ether, an enoate ester, a biaryl and a methyl ester." +71298212,"Beta-D-Galp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-GalpNAc is a branched amino tetrasaccharide consisting of a linear trisaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-galactosamine residues linked sequentially (1->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (1->3) a further beta-D-galactose residue. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +5280441,"Vitexin is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet It has a role as a platelet aggregation inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an antineoplastic agent and a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of a vitexin-7-olate." +25244029,8-amino-7-oxononanoic acid zwitterion is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of an 8-amino-7-oxononanoic acid. +72551532,"(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA." +70678721,"2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-) is an organophosphate oxoanion that is the tetraanion formed from 2'-(5""-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA." +122164865,2-(2-methylthio)propylmaleate(2-) is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(3-methylthiopropyl)maleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthiopropyl)maleic acid. +53239732,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose. +70678734,"Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)." +14274976,"Cholesteryl all-cis-icosa-8,11,14-trienoate is a cholesterol ester obtained by the formal condensation of cholesterol with all-cis-icosa-8,11,14-trienoic acid. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid." +72193636,"(+)-gallocatechin-(4alpha->6)-(+)-catechin is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (+)-gallocatechin." +24850616,"Locoracemoside B is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a benzoate ester and a monomethoxybenzene." +52923295,"1-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z)-eicosatetraenoyl and (9Z,12Z)-octadecadienoyl respectively. It derives from an arachidonic acid and a linoleic acid." +164673,"3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 7alpha. The 3beta-hydroxy epimer of chenodeoxycholic acid. It has a role as a human metabolite. It is a bile acid, a 7alpha-hydroxy steroid, a 3beta-hydroxy steroid and a dihydroxy-5beta-cholanic acid. It is a conjugate acid of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oate." +135563723,"Andrastin B(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin B. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin B." +132274126,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a branched undecasaccharide derivative consisting of a heptasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker cetuximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while the fucose residue may be absent. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker infliximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while one or both of the fucose and terminal galactose residues may be absent. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative." +25244191,"3-oxopalmitoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxopalmitoyl-CoA." +91972242,"(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-)." +129011080,"Prostaglandin I2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins I and a diol. It derives from a prostaglandin I2." +75919,2-pyridylethylamine is an aminoalkylpyridine that is pyridine substituted by a ethanamino group at position 2. It has a role as a metabolite and a histamine agonist. It is a primary amine and an aminoalkylpyridine. It derives from a pyridine. +60838,"Irinotecan is a member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2- hydrochloride]quinoline-3,14-dione. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a pyranoindolizinoquinoline, a N-acylpiperidine, a carbamate ester, a tertiary alcohol, a tertiary amino compound, a delta-lactone and a ring assembly. It derives from a SN-38. It is a conjugate base of an irinotecan(1+)." +57401109,"Kaempferol 3-O-alpha-L-arabinopyranosyl-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol." +90659807,Beta-D-galactosyl-(1<->1')-N-eicosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid. +135398655,GDP-beta-L-fucose is a GDP-L-fucose in which the anomeric oxygen is on the same side of the fucose ring as the methyl substituent. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of a GDP-beta-L-fucose(2-). +44237396,3-ethylcytosine is a pyrimidone that is cytosine substituted by an ethyl group at position 3. It has a role as a metabolite. It is an aminopyrimidine and a pyrimidone. It derives from a cytosine. +9798666,4-O-trans-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has a role as a metabolite and a hepatoprotective agent. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (+)-quinic acid and a trans-caffeic acid. +126456482,"(24S)-hydroxycholesterol 3,24-disulfate(2-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3,24-disulfate." +71627229,"(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-)." +15730308,"N(1),N(8)-bis-(dihydrocaffeoyl)spermidine is a secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It is a secondary carboxamide, a member of catechols and a secondary amino compound. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid and a spermidine." +5231297,Acebutolol(1+) is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol. +7871,Isopropyl methylphosphonofluoridate is a phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid. It is a phosphinic ester and a fluorine molecular entity. +20055812,"Chasmanine is a diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. It has a role as an antifeedant and a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a diol. It derives from a hydride of an aconitane." +56927868,Phenyl N-formyl-L-methioninate is the alpha-amino acid ester that is the phenyl ester of N-formylated L-methionine. It is an alpha-amino acid ester and a L-methionine derivative. +86132,"2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol is a tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles and a member of cyclopropanes." +139600838,"Cellulose acetate is a glucan derivative obtained through the esterification of cellulose by acetic anhydride or acetic acid, resulting in the substitution of some of the hydroxy groups of cellulose by acetyl groups. It is used in a variety of applications including base material for photographic film, clothing, membrane filters, coatings, food packaging, and as a frame material for eyeglasses. It is a glucan derivative and an acetate ester." +441199,"Cefoxitin is a semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a cephamycin. It is a conjugate acid of a cefoxitin(1-)." +86289643,"Icas#20 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (11R)-11-hydroxylauric acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#20 and an (11R)-11-hydroxylauric acid." +71297235,Beta-D-Manp-(1->4)-D-GlcpNAc is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide and a glucosamine oligosaccharide. +91819877,"Glutathione S-sulfinate is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a sulfinyl group. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It is a conjugate acid of a glutathione S-sulfinate(2-)." +91859643,Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino tetrasaccharide. +13192,"Hexamethylene diisocyanate is a diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. It has a role as a hapten and an allergen." +85782665,Methane clathrate is a clathrate compound that is an ice-like solid that consists of methane which is trapped within the crystal structure of water. It has formula CH4.5.75H2O or 4CH4.23H2O. It contains a methane and a water. +91699,"Triflumizole is a carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monochlorobenzenes, a member of imidazoles, a member of (trifluoromethyl)benzenes, a carboxamidine, an ether, a conazole fungicide and an imidazole fungicide." +70680266,"Caseamemebrol A is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a cyclic ether, an organic heterotricyclic compound and a secondary alcohol." +65755,"Ceftezole is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles." +124202366,"11,12-dihydro-(12R)-hydroxyleukotriene C4(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-(12R)-hydroxyleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-(12R)-hydroxyleukotriene C4." +25209072,"Nygerone A is a member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid, a member of 4-pyridones and a biaryl. It derives from a nygerone B." +122262,"Piperaquine is an aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group. It has a role as an antimalarial. It is a N-arylpiperazine, an organochlorine compound and an aminoquinoline." +91860544,"Alpha-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp." +11701,"2,2-dimethylsuccinic acid is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It derives from a succinic acid." +16722832,"TG101209 is a member of the class of pyrimidines that is 5-methylpyrimidine-2,4-diamine in which the amino group at position 2 is substituted by a p-(4-methylpiperazin-1-yl)phenyl group, while that at position 4 is substituted by a m-(tert-butylsulfamoyl)phenyl group. A Janus kinase 2 (JAK2) inhibitor. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a sulfonamide, a member of pyrimidines, a N-alkylpiperazine, a N-arylpiperazine and a secondary amino compound." +441259,"Deacetylipecoside is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is an isoquinoline alkaloid, a beta-D-glucoside and a methyl ester. It is a conjugate base of a deacetylipecoside(1+)." +21604111,"Salzmannianoside A is a triterpenoid saponin that consists of gypsogenin attached to a alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has a role as a molluscicide, an antifungal agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a monocarboxylic acid. It derives from a gypsogenin." +11966200,Phenoxyacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid. It derives from a phenoxyacetic acid. +44559659,"Wilforic acid C is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, a hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a hydride of a friedelane." +6992098,"L-citrulline zwitterion is zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Daphnia magna metabolite. It is a tautomer of a L-citrulline." +14135862,9-methyldecanal is a saturated fatty aldehyde resulting from the formal oxidation of the hydroxy group of 9-methyldecan-1-ol to the corresponding aldehyde. +185617,"Scutellarin is the glycosyloxyflavone which is the 7-O-glucuronide of scutellarein. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a glycosyloxyflavone, a glucosiduronic acid, a trihydroxyflavone and a monosaccharide derivative. It derives from a scutellarein. It is a conjugate acid of a scutellarin(1-)." +7023107,Gly-His is a dipeptide composed of glycine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-histidine. +24755500,"Meso-tartrate(1-) is a 3-carboxy-2,3-dihydroxypropanoate. It is a conjugate base of a meso-tartaric acid. It is a conjugate acid of a meso-tartrate(2-)." +77074,Patent blue V is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen. +72715830,3-oxohexadecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxohexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a 3-oxohexadecanedioyl-CoA(5-). +5461111,Pentasulfanide is a sulfur hydride. It is a conjugate base of a pentasulfane. It is a conjugate acid of a pentasulfide(2-). +24877,Ferric pyrophosphate is an iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio. It contains a diphosphate(4-). +5634,10-undecenoic acid is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has a role as a plant metabolite and an antifungal drug. It is a conjugate acid of a 10-undecenoate. +25208515,"Dendrocandin E is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3', 4 and 4' and a methoxy group at position 5. It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene." +145712503,"(3S)-citryl-CoA(6-) is hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-citryl-CoA." +10880921,"Corianin is a sesquiterpene lactone containing an epoxide group and two tertiary hydroxy groups that has been isolated from the fruits of Coriaria ruscifolia and Coriaria japonica. It has a role as a plant metabolite. It is a bridged compound, a diol, a sesquiterpene lactone, a tertiary alcohol, an organic heteropentacyclic compound and an epoxide." +54698088,4-hydroxy-6-pentadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound. +102424,2-dehydro-L-idonic acid is a ketoaldonic acid. It derives from a L-idonic acid and a L-gulonic acid. It is a conjugate acid of a 2-dehydro-L-idonate. +134160259,"Cholesteryl (5Z,8Z,11Z)-icosatrienoate is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid." +76961882,"(R)-eberconazole is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (R)-enantiomer of eberconazole. It is a conjugate base of a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole." +5282148,"Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) is a glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. It is a member of 4'-methoxyisoflavones, a glycosyloxyisoflavone and a beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate." +129626777,"N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine is an N-oleoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-)." +132472355,"(8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion and a docosanoid anion. It is a conjugate base of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid." +454064,"3-oxotetradecanoic acid is a C14, long-chain fatty acid carrying an oxo- group at position 3. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a tetradecanoic acid." +11349622,"Kweichowenol B is a benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester and a triol. It derives from a hydride of a cyclohexene." +102571758,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide." +93073,Camphenilone is a cyclic terpene ketone that is norcamphor carrying two methyl substituents at position 3. It is a bridged compound and a cyclic terpene ketone. +3082425,Schizokinen is a hydroxamic acid resulting from the formal condensation of the primary amino group of N-(3-aminopropyl)-N-hydroxyacetamide (2 mol eq.) with the carboxy groups at positions 1 and 3 of citric acid. It is a siderophore produced by Bacillus megaterium and Anabaena species. It has a role as a siderophore and a bacterial metabolite. It is a hydroxamic acid and a 2-hydroxy carboxylic acid. It derives from a citric acid. +21680226,Octopaminium is the conjugate acid of octopamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an octopamine. +90659797,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid. +449356,"(2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol is a dihydroxypyrrolidine that consists of 5-hydroxymethylpyrrolidine-3,4-diol bearing a 4-aminophenyl substituent at position 2 (the 2S,3S,4R,5R-diastereomer). It derives from an aniline." +86289569,1-palmityl-2-acetyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a conjugate acid of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-). +5312529,"All-cis-icosa-11,14,17-trienoic acid is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a fatty acid 20:3 and an omega-3 fatty acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoate." +16211038,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp is a tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. +71581230,"(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA." +33576,ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an ADP. It is a conjugate acid of an ADP-D-ribose(2-). +53481916,"2-glyceryl 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate is a 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite, a mitogen, a PPARalpha agonist and a human urinary metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from a 14,15-EET." +21607154,Globostellatate D(1-) is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxy group of globostellatic acid D. It is a conjugate base of a globostellatic acid D. +4369582,"1-O-dodecanoyl-2-O-pentacosanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position. It has a role as an epitope." +132282045,Poly-cis-polyprenyl diphosphate is any polyprenol diphosphate in which all of the tetrasubstituted C=C double bonds have cis configuration. It is a conjugate acid of an all-cis-polyprenyl diphosphate(3-). +853433,Isoeugenol is a phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has a role as an allergen and a sensitiser. It derives from a guaiacol. +13969554,"20(29)-lupene-1beta,3alpha-diol is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3alpha-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane." +46878471,Cob(II)yrinate(6-) is hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a cob(II)yrinic acid. +56928081,"Palmitoyllipid A is a member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has a role as a bacterial metabolite. It is a member of lipid As, a dodecanoate ester, a tetradecanoate ester and a hexadecanoate ester. It is a conjugate acid of a palmitoyllipid A(4-)." +9920413,"Ascopyrone P is a 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a deoxyketohexose and an anhydrohexose. It is a conjugate acid of an ascopyrone P(1-)." +46878517,"3',4',5'-O-trimethyltricetin(1-) is the conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',4',5'-O-trimethyltricetin." +46906072,Ac-Asp-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide. +23724672,"Lipoyl-AMP is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate, a member of dithiolanes and an acyclic mixed acid anhydride. It derives from an adenosine 5'-monophosphate, a lipoic acid and an octanoic acid. It is a conjugate acid of a lipoyl-AMP(1-)." +20580278,"Platinum(II) octaethylporphyrin is a platinum(II) porphyrin compound having eight ethyl substituents in the 2-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome." +12403,"Henicosane is an alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius. It has a role as a pheromone, a plant metabolite and a volatile oil component." +11578610,"Cyantraniliprole is a carboxamide that is chlorantraniliprole in which the chlorine atom attached to the phenyl ring has been replaced by a cyano group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as onions, potatoes and tomatoes. It is highly toxic to honeybees. It has a role as a ryanodine receptor agonist. It is a pyrazole insecticide, a nitrile, an organochlorine compound, an organobromine compound, a member of pyridines and a secondary carboxamide." +71296154,"11-oxo-ent-cassa-12,15-dien-2beta,3beta-diol is a diterpenoid that is 11-oxo-ent-cassa-12,15-diene carrying two additional alpha-hydroxy substituents at positions 2 and 3. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene." +139291704,"4S(5)-epoxy-17R-hydroxydocosahexaenoic acid is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid." +8094,"Heptanoic acid is a C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has a role as a plant metabolite. It is a medium-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptanoate." +119058219,"(+)-DCA-CL is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, an aldehyde, a lignan and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CL(1-). It is an enantiomer of a (-)-DCA-CL." +60846,"Valsartan is a monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a biphenylyltetrazole, a monocarboxylic acid amide and a monocarboxylic acid." +446475,"N(2)-(2-carboxyethyl)-L-arginine is an alpha-N-substituted L-arginine, a member of guanidines and an amino dicarboxylic acid. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine dizwitterion." +70765,1-methylhypoxanthine is a methylhypoxanthine that is hypoxanthine with the methyl group at position 1. It has a role as a human urinary metabolite and a rat metabolite. +10400473,"8-epihelenalin is a sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a secondary alcohol and a sesquiterpene lactone." +104625,Gamma-carboxy-L-glutamic acid is a non-proteinogenic L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group. It is a tricarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-carboxy-L-glutamic acid zwitterion. +121225526,"11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-) is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3." +91820327,"1-(beta-D-xylopyranosyl)cytosine is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-xylosyl residue. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a N-glycosyl compound and a nucleobase-containing molecular entity. It derives from a cytosine and a beta-D-xylose." +52924899,"1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion." +4369270,Digitoxigenin is a 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22). It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide. +4636,"Oxymetazoline is a member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a member of phenols, a carboxamidine and a member of imidazolines. It is a conjugate base of an oxymetazoline(1+)." +139600844,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-) is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc. The major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. +25010752,(E)-9-(methylsulfanyl)nonanal oxime is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration. It is a 9-(methylsulfanyl)nonanal oxime and an omega-(methylsulfanyl)-(E)-alkanal oxime. +6999103,N-acetyl-L-glutaminate is an N(2)-acetylglutaminate that has L-configuration; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-glutamine. It is an enantiomer of a N-acetyl-D-glutaminate. +91849410,"Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->2), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->2) a fifth D-mannose residue." +11607311,"Kaempferol 7-O-(2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranoside) is a glycosyloxyflavone that consists of kaempferol attached to a 2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid." +70788990,"Curamycin A is a polyketide antibiotic produced by Streptomyces curacoi. It has a role as an antimicrobial agent and a bacterial metabolite. It is an organochlorine compound, a member of phenols, an ortho ester, an acetate ester, a methyl ketone, a polyketide, a cyclic acetal, a glycoside, a polysaccharide derivative and a tertiary alpha-hydroxy ketone." +129626668,"16-oxoresolvin D2(1-) is a docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, an oxo fatty acid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 16-oxoresolvin D2." +45266898,"N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylammonium chloride is an organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride. It is a carbohydrazide, a dicarboxylic acid diamide, an organoammonium salt and a hydrochloride." +5280883,Prostaglandin G2 is a prostaglandins G. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a prostaglandin G2(1-). +7514,N-methylcyclohexylamine is a secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has a role as a human xenobiotic metabolite. +52951629,"Pedunculosumoside C is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has been isolated from the whole plant of Ophioglossum pedunculosum and exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a beta-D-glucoside, a disaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol." +5281984,"Gibberellin A9 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A9(1-)." +4705,"PD-153035 is a member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, an aromatic amine, a secondary amino compound, a member of bromobenzenes and an aromatic ether. It is a conjugate base of a PD-153035(1+)." +46878513,N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine is a chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate base of a N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+). +26818,Urobilinogen is a member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has a role as a human metabolite. +44587245,"Hookerianamide I is a steroid alkaloid that is 5alpha-pregnane substituted by a N-methylamino group at position 20 and a beta-N-methylbenzamido group at position 3. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an antiplasmodial drug and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a member of benzamides. It derives from a hydride of a 5alpha-pregnane." +91666431,"N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine." +46878360,"Dorzolamide hydrochloride is the hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a hydrochloride and an organoammonium salt. It contains a dorzolamide." +5447130,"Nitrofurazone is a semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections. It has a role as an antibacterial drug. It is a semicarbazone and a nitrofuran antibiotic." +70698327,"Versicolorone(1-) is an organic anion that is the conjugate base of versicolorone, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versicolorone tricyclic form." +11954133,"9-hydroxy-3,4-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 6 and 7. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran." +5094,"Ronidazole is a carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a member of imidazoles, a carbamate ester and a C-nitro compound." +443451,"Gibberellin A14 is a C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a dicarboxylic acid, a C20-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A14(2-)." +2214,"Apocynin is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone." +11072889,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecadienoyl (linoleoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol (16:0/18:2). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)." +222284,"Sitosterol is a member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has a role as a sterol methyltransferase inhibitor, an anticholesteremic drug, an antioxidant, a plant metabolite and a mouse metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane." +6963957,"(S)-glaucine(1+) is an organic cation that is the conjugate acid of (R)-glaucine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-glaucine." +49867926,"XL765 is a sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an antineoplastic agent and a mTOR inhibitor. It is a sulfonamide, a quinoxaline derivative, an aromatic amine, a member of benzamides and an aromatic ether." +91972227,(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate is a C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid. +70698312,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked (1->4), (1->2), (1->6), (1->4) and (1->4), with an alpha-D-mannose linked (1->3) to the beta-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide." +11282394,"Aspalathin is a member of the class of dihydrochalcones that is the 2-C-beta-D-glucopyranide of phloroglucinol and which is substituted at position 4 by a 3-(3,4-dihydroxyphenyl)propanoyl group. A metabolite of red bush, Aspalathus linearis (and present in the herbal tea made from the leaves), aspalathin exhibits significant hypoglycemic activity. It has a role as a hypoglycemic agent, an EC 1.17.3.2 (xanthine oxidase) inhibitor, an antioxidant and a plant metabolite. It is a C-glycosyl compound, a catechol, a member of dihydrochalcones, a polyphenol and a polyketide." +71627152,"Fellutamide C is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide." +71627163,15-oxo-beta-bilirubin(2-) is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 15-oxo-beta-bilirubin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 15-oxo-beta-bilirubin. +5460062,"N-(3,4-dichlorophenyl)malonamate is a monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. It derives from a malonamate. It is a conjugate base of a N-(3,4-dichlorophenyl)malonamic acid." +129626678,"(5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid." +70698258,"Combretic acid A is a pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid, an acetate ester and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane." +25244014,L-seryl-AMP(1-) is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-seryl-AMP. +124202378,"Resolvin T1(1-) is a docosanoid anion that is the conjugate base of resolvin T1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T1." +5280505,"Latia luciferin is an apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at position 2. It has a role as an animal metabolite and a luciferin. It is an apo carotenoid sesquiterpenoid and a formate ester." +12598086,Amidotrizoic acid dihydrate is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has a role as a radioopaque medium. It contains an amidotrizoic acid. +122706645,(25R)-3-oxocholest-4-en-26-oyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. +25200785,"Ent-kaur-16-en-19-oate is a monocarboxylic acid anion that is the conjugate base of ent-kaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-kaur-16-en-19-oic acid." +91859035,"Alpha-L-Fucp-(1->2)-alpha-L-Arap-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide." +52924930,"1-pentadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as pentadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It derives from an octadecanoic acid and a pentadecanoic acid." +5280493,"Leukotriene C4 is a leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a bronchoconstrictor agent, a human metabolite and a mouse metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene C4(2-)." +16681438,"Eurysterol B sulfonic acid is a steroid sulfate that is 5alpha-cholestane with a double bond at position 22, hydroxy groups at positions 5 and 6, a bridged oxolane between positions 8 and 19 and a sulfate group at position 3. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a steroid sulfate, a bridged compound, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, a diol and a cyclic ether. It is a conjugate acid of a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane." +70678927,Eritoran(4-) is an organophosphate oxoanion that is the tetraanion obtained by the deprotonation of all the phosphate OH groups of eritoran. It is a conjugate base of an eritoran. +91820490,"3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate." +5372201,"Pipercallosine is an alkaloid enamide that is (2E,4E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, an enamide, a member of benzodioxoles and a secondary carboxamide. It derives from a 2-methylpropanamine." +13842,N-(hydroxymethyl)urea is a member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a hydroxymethyl group. +1775,"Phenytoin is a imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5. It has a role as an anticonvulsant, a teratogenic agent, a drug allergen and a sodium channel blocker. It derives from a hydantoin." +3935589,"Metanil yellow is an organic sodium salt having 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used in one variant of Masson's trichrome to stain collagen yellow in contrast to the red muscle, but is not in common used. It has a role as a histological dye. It contains a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate." +89600975,4-methylpentanoyl-CoA is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. It is a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from an isocaproic acid. It is a conjugate acid of a 4-methylpentanoyl-CoA(4-). +3000226,"Fusidic acid is a steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum. It has a role as a protein synthesis inhibitor, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an Escherichia coli metabolite. It is a 3alpha-hydroxy steroid, an 11alpha-hydroxy steroid, a sterol ester, a steroid acid, an alpha,beta-unsaturated monocarboxylic acid and a steroid antibiotic. It is a conjugate acid of a fusidate. It derives from a hydride of a 5alpha-cholestane." +71297726,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide." +53355457,"Ananolignan K is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a metabolite and a plant metabolite. It is an acetate ester, a benzoate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle." +25245574,All-trans-decaprenyl diphosphate(3-) is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is a conjugate base of an all-trans-decaprenyl diphosphate. +92786,"Brexanolone is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as a human metabolite, an antidepressant, a GABA modulator, an intravenous anaesthetic and a sedative." +46878556,3-O-alpha-abequopyranosyl-alpha-D-mannopyranose is a glycosylmannose consisting of alpha-D-mannopyranose having an alpha-abequopyranosyl residue attached at the 3-position. It has a role as an epitope. +6324633,"Mastoparan is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, leucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, isoleucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the vespid wasp, Vespula lewisii and causes degranulation of mast cells. It has a role as an antimicrobial agent. It is a member of mastoparans and a peptidyl amide." +3824,Kebuzone is a pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and a methyl ketone. It derives from a phenylbutazone. +51432351,Tobramycin(5+) is an organic cation obtained by protonation of the five amino groups of tobramycin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tobramycin. +126559187,"6-de(cyclopropylamino)-6-(3-fluoroazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +20849233,"11,12-EET(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EET(1-). It derives from an arachidonate. It is a conjugate base of an 11,12-EET." +72193832,"(R)-3-hydroxytriacontanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytriacontanoic acid [(R)-3-hydroxymelissic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a (R)-3-hydroxytriacontanoyl-CoA(4-)." +70547,N-acetyltryptamine is a tryptamine compound having an acetyl substituent attached to the side-chain amino function. It is a member of acetamides and a member of indoles. It derives from a tryptamine. +5496796,UDP-N-acetyl-alpha-D-muramoyl-L-alanine is a UDP-N-acetylmuramoyl-L-alanine(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-). +439279,Alpha-D-mannose 1-phosphate is a D-mannose 1-phosphate with an alpha-configuration at the anomeric position. It is a D-mannose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-mannose. It is a conjugate acid of an alpha-D-mannose 1-phosphate(2-). +136181840,Mo(V)-molybdopterin cytosine dinucleotide(2-) is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is a conjugate base of a Mo(V)-molybdopterin cytosine dinucleotide. +131708300,N-(omega-hydroxytriacontanoyl)sphingosine is an N-acylsphingosine that has omega-hydroxytriacontanoyl as the acyl group. A bioactive sphingolipid found in the stratum corneum layer of mammalian epidermis. It is a N-acylsphingosine and an omega-hydroxy-ultra-long chain fatty acylceramide. It derives from an omega-hydroxytriacontanoic acid. +7671,Formanilide is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It derives from a formamide. +72551454,"3-O-(trans-4-coumaroyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 4. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a trans-4-coumaric acid and a beta-D-glucose." +11893572,Met-Pro is a dipeptide formed from L-methionine and L-proline residues. It has a role as a metabolite. It derives from a L-methionine and a L-proline. +25245769,Biliverdin(2-) is dicarboxylate anion of biliverdin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a biliverdin. +71581146,"(R)-3-hydroxyhexanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexanoyl-CoA." +11382599,"Lochnericine is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a methyl ester, an epoxide and an Aspidosperma alkaloid. It is a conjugate base of a lochnericine(1+)." +70789065,N-octacosanoylicosasphinganine is a C20 dihydroceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 dihydroceramide and a N-(ultra-long-chain-acyl)-sphingoid base. +88843433,S-polyprenyl-L-cysteine is an S-hydrocarbyl-L-cysteine in which the hydrocarbyl component can be any polyprenyl group. It is a tautomer of a S-polyprenyl-L-cysteine zwitterion. +70698348,Chanoclavine-I aldehyde(1+) is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I aldehyde. +476856,"Meso-dihydroguaiaretic acid is a lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols." +21631105,"Oxypaeoniflorin is a monoterpene glycoside with formula C23H28O12, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a cyclic acetal, a lactol, a bridged compound, a beta-D-glucoside, a 4-hydroxybenzoate ester and a monoterpene glycoside." +6419721,D-cysteine zwitterion is a cysteine zwitterion. It is a conjugate base of a D-cysteinium. It is a conjugate acid of a D-cysteinate(1-). It is an enantiomer of a L-cysteine zwitterion. It is a tautomer of a D-cysteine. +122391281,"(7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (7Z,11Z,13Z,15E,19Z)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate." +56927867,"Gitoxigenin 3-acetate is a steroid ester that is the 3-acetyl derivative of gitoxigenin. It is a 14beta-hydroxy steroid, a 16beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin." +118796916,Valienol 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is a conjugate base of a valienol 1-phosphate. +439213,2-amino-2-deoxy-D-glucopyranose is a D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-glucopyranose. +101143062,"11-oxo-ETE is an oxoicosatetraenoic acid that is (5Z,8Z,12E,14Z)-icosatetraenoic acid bearing a single oxo substituent located at position 12. It has a role as a human metabolite. It is an oxoicosatetraenoic acid and an enone. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-oxo-ETE(1-)." +241,"Benzene is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes." +118797963,(24R)-24-[(alpha-L-ascarosyl)oxy]-2-methylpentacosanoic acid is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (24R)-2-methylpentacosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid. +117064919,(R)-oleoylcarnitine hydrochloride is a quaternary ammonium salt obtained by combining (R)-oleoylcarnitine with one molar equivalent of hydrogen chloride. It has a role as a human metabolite. It is a quaternary ammonium salt and an organic chloride salt. +9546813,"1,2-di-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid." +5280665,"1,2-di-O-sinapoyl-beta-D-glucose is an O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions. It derives from a beta-D-glucose and a trans-sinapic acid." +52931171,N-nonadecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in whihc the acyl group specified is nonadecanoyl. It has a role as a mouse metabolite. It derives from a nonadecanoic acid. +25016410,"Bipinnatone A is a member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a farnesyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of dihydrochalcones and a polyphenol." +90489019,"4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile.HCl is a hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has a role as a 5-hydroxytryptamine 2A receptor agonist. It contains a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+)." +135405047,"(6R)-5,10-methenyltetrahydrofolic acid is the 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (6R)-5,10-methylenetetrahydrofolic acid. It is a conjugate acid of a (6R)-5,10-methenyltetrahydrofolate." +10820,P-cumic acid is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate. +20146209,2-ethylhydracrylate is a hydroxy fatty acid anion that is the conjugate base of 2-(hydroxymethyl)butanoic acid. It has a role as a human metabolite. It is a conjugate base of a 2-ethylhydracrylic acid. +71768075,"5'-hydroxy-asperentin-8-O-methylether is a member of the class of isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is an aromatic ether, a member of isocoumarins, a member of phenols and a member of pyrans. It derives from an asperentin." +46926286,"N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid is an L-alanine derivative obtained by formal condensation of one of the carboxy groups of fumaric acid with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a dicarboxylic acid monoamide, a non-proteinogenic L-alpha-amino acid and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a conjugate acid of a N(3)-fumaroyl-(S)-2,3-diaminopropanoate." +444305,L-tartaric acid is a tartaric acid. It is a conjugate acid of a L-tartrate(1-). It is an enantiomer of a D-tartaric acid. +49803313,"Gilteritinib is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a member of pyrazines, a primary carboxamide, an aromatic amine and a member of oxanes." +5360741,Djalonensone is a benzochromenone that is alternariol in which the hydroxy group at position 9 has been converted into the corresponding methyl ether. A natural product found in Chaetomium globosum. It has a role as an antifungal agent and a fungal metabolite. It is a benzochromenone and an aromatic ether. It derives from an alternariol. +24011714,(R)-methcathinone is a 2-methylamino-1-phenylpropan-1-one that has (R)-configuration. It is a conjugate base of a (R)-methcathinone(1+). It is an enantiomer of a (S)-methcathinone. +130796,Picrocrocin is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It derives from a beta-cyclocitral. +44123565,(R)-2-hydroxybutanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (R)-2-hydroxybutanoyl-CoA. +5283157,"20-HETE is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 20. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy monocarboxylic acid and a HETE. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 20-HETE(1-)." +46209920,"Cytoglobosin E is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +46926145,"Norsolorinic acid anthrone is a polyketide that is anthrone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a member of anthracenes, a cyclic ketone and a polyketide. It derives from an anthrone. It is a conjugate acid of a norsolorinate anthrone(2-) and a norsolorinic acid anthrone(1-)." +58957760,"N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. It is a N(2)-acyl-L-glutamine, a primary carboxamide, a tertiary alcohol and a secondary carboxamide. It derives from a 3-hydroxy-3-methylhexanoic acid. It is a conjugate acid of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate." +7016562,D-proline betaine is an amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It derives from a D-prolinium. It is an enantiomer of a L-proline betaine. +70679006,Ciguatoxin ABCDE ring fragment is a polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound. +44263831,"(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It derives from a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-)." +73201,Pinostrobin is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5 and a methoxy group at position 7 respectively. It has a role as a plant metabolite and an antidote. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone. +16212630,"ATTO 495-2(1+) is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion." +6922778,"3,4,5-trimethoxydihydrocinnamate is a monocarboxylic acid anion that is the conjugate base of 3,4,5-trimethoxydihydrocinnamic acid, formed by proton loss from the carboxy group. It derives from a propionate. It is a conjugate base of a 3,4,5-trimethoxydihydrocinnamic acid." +45266767,"Cis-3,4-didehydroadipoyl-CoA(5-) is pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA." +440915,Gibberellin A44 diacid is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A44 (2-) (diacid form). +122198196,6-hydroxyindole sulfate is a member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of indoles. It is a conjugate acid of a 6-hydroxyindole sulfate(1-). +53239756,"Alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +5282379,"Isotretinoin is a retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has a role as a keratolytic drug, an antineoplastic agent and a teratogenic agent." +25201808,Pratensein(1-) is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is a conjugate base of a pratensein. +10184653,"Afatinib is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of furans, an organofluorine compound, an enamide, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a secondary carboxamide." +56927753,Beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide. +10340706,"Fukanefuromarin B is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid." +129011025,Coenzyme F430(5-) is the penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430. The major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a coenzyme F430. +81176,6-guanidinohexanoic acid is a member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6. It has a role as a metabolite. +6957591,"Trovafloxacin(1+) is an organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a trovafloxacin." +53355986,"Chaetoviridin I is an azaphilone found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an enone, an organochlorine compound, an organic heterotetracyclic compound and a secondary alcohol." +18772482,"Cyenopyrafen is a member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by p-tert-butylphenyl and cyano groups, while the hydrogens at position 2 have been replaced by pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the E isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding enol), it was formerly used for the control of mites in fruit, vegetables and tea. It has a role as a proacaricide and an agrochemical. It is a nitrile, a pivalate ester and a member of pyrazoles." +91825667,"Avilamycin A precursor is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has a role as a bacterial metabolite. It is a benzoate ester, a cyclic acetal, a dichlorobenzene, an oligosaccharide derivative, an ortho ester, an oxaspiro compound, a member of phenols and a tertiary alpha-hydroxy ketone." +114821,"Sulfamethoxazole hydroxylamine is a sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a sulfonamide and a member of isoxazoles. It derives from a sulfamethoxazole and a sulfanilamide." +13628864,"4,8-dimethylnonanoic acid is a medium-chain fatty acid, nonanoic acid with methyl branches at C-4 and C-8. It is a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 4,8-dimethylnonanoate." +70697904,"Mediomycin A is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is a polyene antibiotic, a primary amino compound, an amino acid and an organic sulfate." +91825646,"9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a 3-oxo-Delta(1),Delta(4)-steroid, a 9-hydroxy steroid and a steroid acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane." +5312830,9(S)-HODE is a 9-HODE in which the 9-hydroxy group has S-stereochemistry. It is a conjugate acid of a 9(S)-HODE(1-). It is an enantiomer of a 9(R)-HODE. +90659902,"3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine." +5282385,"Tetrahydrozoline nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness of eyes due to minor eye irritations. It has a role as a vasoconstrictor agent, an ophthalmology drug and a sympathomimetic agent. It contains a tetryzoline(1+)." +91820083,"CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid is a CMP-sugar having 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid. It is a conjugate acid of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-)." +53239776,Alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. +71306376,"Arabidopside D is an arabidopside that is arabidopside B in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid." +20715918,"1-(4-tert-butylcarbamoylpiperazin-1-ylcarbonyl)-3-(3-guanidinopropyl)-4-oxoazetidine-2-carboxylic acid is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively. It is a member of guanidines, an azetidinecarboxylic acid, a N-carbamoylpiperazine and a beta-lactam." +8452,Cyclopentanone is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product. +91861338,Alpha-L-Fucp-(1->2)-alpha-L-Galp is a disaccharide that is alpha-L-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside It is a glycoside and a glycosylgalactose. It derives from an alpha-L-fucose and an alpha-L-galactose. +68490,"2-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone." +3681,Batilol is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent. +24755501,D-tartrate(1-) is a tartrate(1-). It is a conjugate base of a D-tartaric acid. It is a conjugate acid of a D-tartrate(2-). It is an enantiomer of a L-tartrate(1-). +49852317,5'-adenylyl sulfate(2-) is an organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 5'-adenylyl sulfate. +5280680,"(2Z)-5-isopropyl-2-methylhexa-2,5-dienal is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2Z-stereoisomer)." +72193662,"4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and an isovitexin." +86289887,"Ibha#10 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a bhas#10, a (3R,8R)-3,8-dihydroxynonanoic acid and an icas#10." +24778686,1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid. +168166,Docosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It derives from a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-). +52937684,"Platensimycin A3 methyl ester is a polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a tertiary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin." +439288,2-deoxy-D-ribofuranose 5-phosphate is the furanose form of 2-deoxy-D-ribose 5-phosphate. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 5-phosphate(2-). +5283565,N-octadecanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid. +644357,TNP-ATP(5-) is an organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. It derives from an ATP(4-). It is a conjugate base of a TNP-ATP. +123921,Octaethyleneglycol monododecyl ether is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It derives from an octaethylene glycol. +5318,"1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organic sulfide, a dichlorobenzene and a member of monochlorobenzenes." +24779360,1-hexadecanoyl-2-methyl-sn-glycero-3-phosphocholine is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has a role as a mouse metabolite. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and a hexadecanoic acid. +135563673,N-hexanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexanoic acid (caproic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoyl-(2S)-hydroxyglycinate. +26033,"Pyrazophos is a member of the class of pyrazolopyrimidines that is the ethyl ester of 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid. A profungicide (by hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxypyrazolopyrimidine fungicide), it is used to control Erysiphe, Helminthosporium and Rhynchospium in cereals. It has a role as a phospholipid biosynthesis inhibitor, an insecticide, an antifungal agrochemical and a profungicide. It is a pyrazolopyrimidine, an organic thiophosphate and an ethyl ester. It derives from an ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate." +11292824,"2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide is a monocarboxylic acid amide resulting from the condensation of the carboxy group of p-chloromandelic acid propargyl ether with the amino group of 2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethylamine. It is a monocarboxylic acid amide, a terminal acetylenic compound, an aromatic ether and a member of monochlorobenzenes." +12253,N-ethylacetamide is a member of the class of acetamides that is the N-ethyl derivative of acetamide. It has a role as a metabolite. +443638,"Apiforol is a tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has a role as a metabolite." +7650930,N-[4-(indol-3-yl)butanoyl]-L-cysteinate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-[4-(indol-3-yl)butanoyl]-L-cysteine. +126843448,"Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2N3 is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 3 tetrasaccharide) consisting of two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units linked (1->3). It has a role as an antigen. It is a beta-D-glucoside, a tetrasaccharide derivative and an azide." +44123412,"Trans,trans-2,4-hexadienoyl-CoA(4-) is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans,trans-2,4-hexadienoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans,trans-2,4-hexadienoyl-CoA." +136238698,6beta-[(p-hydroxybenzylidene)amino]penicillanic acid is penicillanic acid carrying a (p-hydroxybenzylidene)amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten. +38356814,"Glycosmisate is a monocarboxylic acid anion that is the conjugate base of glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2R,3S)-glycosmisic acid." +132274121,Amoxicilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. It contains an amoxicilloyl group. It derives from an amoxicillin. +70698318,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc6S is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a galactosamine oligosaccharide and an oligosaccharide sulfate." +20054845,"Avilamycin A is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has a role as a bacterial metabolite and an antimicrobial agent. It is an ortho ester, an oxaspiro compound, a cyclic acetal, a benzoate ester, an oligosaccharide derivative, a dichlorobenzene, a member of phenols and a tertiary alpha-hydroxy ketone." +45266782,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a tetrasaccharide comprising four mannosyl residues joined by alpha(1->2) linkages. It has a role as an epitope. It is a (1->2)-alpha-D-mannooligosaccharide and a mannotetraose. +25201295,N-acetyl-L-histidinate is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a histidinate derivative. It is a conjugate base of a N-acetyl-L-histidine. +51710,"Oxmetidine is a 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist. It has a role as an anti-ulcer drug and a H2-receptor antagonist. It is a member of imidazoles, a pyrimidone and a member of benzodioxoles." +91850823,"Alpha-L-IdopA2S-(1->3)-D-GalpNAc is an amino disaccharide consisting of 2-O-sulfo-alpha-L-idopyranuronic acid and 2-acetamido-D-galatopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a carbohydrate acid derivative and a member of acetamides. It derives from a N-acetyl-D-galactosamine and a 2-O-sulfo-alpha-L-idopyranuronic acid." +5322022,"Tricin 7-O-beta-D-glucoside is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite, a radical scavenger and a xenobiotic metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin." +129626718,Beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp-(1->3)-beta-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside. +51351742,3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap is a branched tetrasaccharide derivative consisting of beta-L-rhamnose having a 3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an oligosaccharide phosphate and a tetrasaccharide derivative. +6720,"Pentachloronitrobenzene is a C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a member of pentachlorobenzenes and an aromatic fungicide." +7261,"2,4-diaminotoluene is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has a role as a metabolite. It derives from a p-toluidine." +54686377,"Viridicatumtoxin is a tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has a role as an antimicrobial agent, a fungal metabolite, an EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor and an antineoplastic agent. It is an organic polycyclic compound, a polyketide, an enone, an enamide, an enol, a spiro compound, an aromatic ether, a polyphenol, an aromatic ketone, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a tertiary alpha-hydroxy ketone and a primary carboxamide." +51351714,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp is a amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide. +104321,Decarboxysuprofen is a thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has a role as an epitope. It is a member of thiophenes and an aromatic ketone. +24883454,"(1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid is a tricarboxylic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate." +71075,"Synthalin is a hydrochloride resulting from the reaction of decamethylenediguanidine with 2 mol eq. of hydrogen chloride. It has a role as a hypoglycemic agent, a nephrotoxin and a hepatotoxic agent. It is a hydrochloride and a guanidinium salt. It contains a synthalin A(2+)." +45266889,"3,5,6-trimethyleugenol is a derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. It derives from a eugenol." +5488822,"Icariside II is a glycosyloxyflavone that is 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone in which the hydroxy group at position 3 has been converted into its alpha-L-rhamnopyranoside. It has a role as a plant metabolite, an anti-inflammatory agent, an antineoplastic agent and an apoptosis inducer. It derives from an alpha-L-rhamnopyranose." +9215,"Acridine is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene and a member of acridines." +134160345,7-methyloctanoyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 7-methyloctanoyl-CoA. Major species at pH 7.3. It is a conjugate base of a 7-methyloctanoyl-CoA. +64139,"Efavirenz is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a benzoxazine, an acetylenic compound, an organochlorine compound, an organofluorine compound and a member of cyclopropanes." +51351655,5-deoxy-alpha-D-ribose 1-phosphate(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is a conjugate base of a 5-deoxy-alpha-D-ribose 1-phosphate. +44140566,"Alexa Fluor 610-X is a fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome. It is an organic heteropentacyclic compound and an organoammonium salt. It contains a triethylammonium ion and an Alexa Fluor 610-X(2-)." +5888,"Estra-1,3,5(10)-trien-3-ol is a 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has a role as an estrogen. It is a 3-hydroxy steroid and a member of phenols. It derives from a hydride of an estrane." +50909880,"Alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysine dicyclohexylammonium salt is an organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has a role as a hapten." +56927756,"5H-imidazo[2,1-b][1,3]oxazine is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine." +5283169,15(R)-HETE is an optically active form of 15-HETE having 15(R)-configuration. It is a conjugate acid of a 15(R)-HETE(1-). It is an enantiomer of a 15(S)-HETE. +5289418,"SU5402 is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a fibroblast growth factor receptor antagonist. It is a monocarboxylic acid, a member of pyrroles and a member of oxindoles. It derives from a 3-methyleneoxindole." +5320315,Oroxylin A is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6. It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a monomethoxyflavone and a dihydroxyflavone. It is a conjugate acid of an oroxylin A(1-). +6992869,Ile-Gly is a dipeptide formed from L-isoleucine and glycine residues. It has a role as a metabolite. It is a tautomer of an Ile-Gly zwitterion. +14258195,"CPuMP is a nucleoside 3',5'-cyclic phosphate that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is replaced by hydrogen It is a 3',5'-cyclic purine nucleotide and a nucleoside 3',5'-cyclic phosphate." +122164874,"(12R)-hydroxy-10,11-dihydroleukotriene E4 is a leukotriene with formula C23H39NO6S that results from the metabilism of leukotriene B4 by human keratinocytes. It has a role as a human xenobiotic metabolite. It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a diol. It is a conjugate acid of a (12R)-hydroxy-10,11-dihydroleukotriene E4(1-)." +9972600,Gln-Tyr is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tyrosine. It derives from a L-glutamine and a L-tyrosine. +3286,"Ethion is an organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant." +20841696,Brilliant cresyl blue is an organic tetrachlorozincate salt having 3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium as the counterion. Used for the staining of reticulocytes and platelets. It has a role as a histological dye and a fluorochrome. It contains a brilliant cresyl blue(1+). +56927679,"S-glycyl-L-cysteine is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine. It is a glycine derivative, a L-cysteine derivative and a thioester." +3401347,Serinium is an alpha-amino-acid cation that is the conjugate acid of serine. It has a role as a fundamental metabolite. It is a conjugate acid of a serine. +25099191,"ACT-132577 is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist, a drug metabolite and a xenobiotic metabolite. It is an aromatic ether, an organobromine compound, a member of pyrimidines and a member of sulfamides. It derives from an ethylene glycol." +90659835,3-aminopropyl beta-D-galactopyranosiduronate is a carbohydrate acid derivative anion in which the anionic species formed by proton loss from the carboxy function of beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl beta-D-galactopyranosiduronic acid. +21881347,"(9E)-12-hydroxyoctadec-9-enoate is a hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9E)-12-hydroxyoctadec-9-enoic acid." +23663963,Egualen sodium is an organic sodium salt having 3-ethyl-7-isopropylazulene-1-sulfonate as the counterion. Used for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an organosulfonate salt and an organic sodium salt. It contains an egualen(1-). +5365682,"(9Z,12Z)-octadecadien-1-ol is a long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:2." +5497114,Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has alpha anomeric configuration. It has a role as an epitope. +5283156,"12(R)-HETE is a HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It is a conjugate acid of a 12(R)-HETE(1-). It is an enantiomer of a 12(S)-HETE." +54710080,"Aspyridone A is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide." +23682811,"Sodium globostellatate D is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate D(1-)." +49791949,7''-O-phosphohygromycin B(1+) is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of a 7''-O-phosphohygromycin B. +5748558,"Quercetin 7,3',4'-trimethyl ether is a trimethoxyflavone that is the 7,3',4'-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavone, a member of flavonols, a trimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin." +876,"Methionine is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It derives from a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion." +46224564,Tuberculosinyl diphosphate(3-) is a organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate. It is a conjugate base of a tuberculosinyl diphosphate. +7097402,Phenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1-carboxylic acid. +57339275,2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion is an amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid. +442152,"Abyssinone I is a monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has a role as a plant metabolite and an apoptosis inhibitor. It is a monohydroxyflavanone and a member of phenols. It derives from a hydride of a 2H-chromene." +70678645,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp in which the configuration at the anomeric carbon of the glucose residue is beta. It has a role as an epitope. +10448,3-methylthiopropanol is an alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has a role as a Saccharomyces cerevisiae metabolite. It is an aliphatic sulfide and a methyl sulfide. It derives from a propan-1-ol. +442835,"Dihydroanhydropodorhizol is a member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has a role as a plant metabolite. It is a lignan, a butan-4-olide, a member of methoxybenzenes and a member of benzodioxoles." +129397,N-(3-acetamidopropyl)pyrrolidin-2-one is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has a role as a human urinary metabolite. It is a member of acetamides and a member of pyrrolidin-2-ones. +84290,N-octanoylglycine is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate. +5321949,"Tianshic acid is an olefinic fatty acid that is (9E)-octadec-9-enoic acid substituted by hydroxy groups at positions 8, 11 and 12. It has been isolated from Allium fistulosum and Ophiopogon japonicus. It has a role as a plant metabolite and an antifungal agent. It is an olefinic fatty acid and a hydroxy monounsaturated fatty acid." +52923798,"1-octadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-38:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid." +9570092,2-methyl-2-(methylsulfanyl)propanal oxime is the oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb. It is an aliphatic aldoxime and a methyl sulfide. +6424189,Guaiacylglycerol-beta-guaiacyl ether is a glycerol ether in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage. It derives from a guaiacol. +9949656,"Delta(6)-trans,Delta(8)-cis-leukotriene B4 is a leukotriene composed of (6E,8Z,10E,14Z)-icosatetraenoic acid having 5S- and 12R-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid." +2969,"Decanoic acid is a C10, straight-chain saturated fatty acid. It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, a plant metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a decanoate. It derives from a hydride of a decane." +98856,Benzo[c]phenanthren-3-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a xenobiotic metabolite. +68406,Octacosan-1-ol is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 28:0 and an ultra-long-chain primary fatty alcohol. It derives from a hydride of an octacosane. +7048686,Sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion that is the dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sn-glycerol 3-phosphate. +129626645,"Cholesteryl (11Z,14Z,17Z)-icosatrienoate is a cholesteryl ester obtained by formal condensation of the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid with the 3-hydroxy group of cholesterol. It derives from an all-cis-icosa-11,14,17-trienoic acid." +42640125,"Dianversicoside D is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a gypsogenic acid. It derives from a hydride of an oleanane." +6918314,"Vilazodone is a 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonergic agonist and a serotonin uptake inhibitor. It is a member of indoles, a nitrile, a N-arylpiperazine, a N-alkylpiperazine, a member of 1-benzofurans and a monocarboxylic acid amide. It is a conjugate base of a vilazodone(1+)." +6925664,(R)-2-trans-abscisate is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is a conjugate base of a (R)-2-trans-abscisic acid. It is an enantiomer of a (S)-2-trans-abscisate. +42640126,"Dianversicoside E is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane." +9970764,"11beta,13-dihydrolactucin is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin." +135873312,Precursor Z(1-) is the anion resulting from the removal of the proton from the phosphate group of precursor Z. It is a conjugate base of a precursor Z. It is a conjugate acid of a precursor Z(2-). +56935875,"(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10. It is a conjugate acid of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid." +135563722,Andrastin C(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin C. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin C. +6475570,"17-dimethylaminolobohedleolide is a cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, a monocarboxylic acid and a tertiary amine." +76956996,"Methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. It derives from a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate." +129626826,"19-hydroxyprostaglandin I2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin I2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin I2(1-). It is a conjugate base of a 19-hydroxyprostaglandin I2." +107908,Phosphite(3-) is a trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is a trivalent inorganic anion and a phosphite ion. It is a conjugate base of a hydrogenphosphite. +72193717,"(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a 3-hydroxy fatty acyl-CoA, a (S)-3-hydroxyacyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-)." +24148538,"Vindolinine is a monoterpenoid indole alkaloid with formula C21H24N2O2, isolated from several plant species. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester and an organic heteropentacyclic compound." +448051,"({[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It derives from a uracil and a phosphonic acid." +129626682,"Pyridinestrone-3-carboxylic acid is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has a role as a bacterial metabolite. It is an aza-steroid, a steroid acid and a 17-oxo steroid. It is a conjugate acid of a pyridinestrone-3-carboxylate." +70678754,"Cyclodepsipeptide 2 is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a member of phenols, a member of formamides and a member of benzamides." +126517,"1,5-anhydro-D-fructose is an organic heterocyclic compound, a cyclic ketone, a member of 3-pyrones, a cyclic ether, a triol and an anhydrohexose." +101682087,Resibufagenin is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide. +31116,"Ergocristine is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman." +86289529,Wogonin(1-) is the flavonoid oxoanion formed by deprotonation of the 7-hydroxy function of wogonin. Major structure at pH 7.3. It is a conjugate base of a wogonin. +145944413,"Julichrome Q6 is a member of the class of anthracenes that is 3,8,9-trihydroxy-3-methyl-3,4-dihydroanthracen-1(2H)-one which is substituted at position 4 by a 1-acetoxyetyl group and in which the acetoxy-bearing carbon has R configuration while the remaining two chiral centres have S configuration. A putative precursor in the biosynthesis of julichrome Q6-6. The corresponding 8-glucuronide has been isolated from a soil-derived strain of Streptomyces sp. It has a role as a fungal metabolite. It is a member of anthracenes, a carbotricyclic compound, an acetate ester, a tertiary alcohol, a member of phenols, a cyclic ketone and a polyketide." +7029,"Diethylpropion is an aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It is a tertiary amine and an aromatic ketone. It derives from a propiophenone." +151080,"1-methylcyclopropene is a member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has a role as a plant growth regulator and an agrochemical. It is a member of cyclopropenes and a cycloalkene." +9543317,4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is an acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA. +132282122,Oscr#10-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#10-CoA; major species at pH 7.3. It is a conjugate base of an oscr#10-CoA. +6920149,(R)-indole-3-lactate is the conjugate base of (R)-indole-3-lactic acid. It derives from a propionate. It is a conjugate base of a (R)-indole-3-lactic acid. +33613,Amoxicillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of an amoxicillin(1-). +54675853,"2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy groups of 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid; major species at pH 7.3. It derives from an octa-2,4-dienoate. It is a conjugate base of a 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid." +442904,"2',6'-dimethoxy-4'-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone." +129011757,"(13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine is a quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8. It derives from a (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine." +6971284,N-(carboxylatomethyl)-D-alanine is the conjugate base of N-(carboxymethyl)-D-alanine having anionic carboxy groups and a cationic amino group; major species at pH 7.3. It is a conjugate base of a N-(carboxymethyl)-D-alanine. +26058,"2,2,4,6,6-pentamethylheptane is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4." +441140,"Griseofulvin is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has a role as an antibacterial agent and a Penicillium metabolite. It is an organochlorine compound, a member of 1-benzofurans, an oxaspiro compound, an antibiotic antifungal drug and a benzofuran antifungal drug." +46926229,"3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is a conjugate base of a 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA." +70678726,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp." +46906031,"Amino{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino}methaniminium is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of a (5S)-5-methyl-L-arginine." +641297,Methyl 4-methoxycinnamate is an alkyl cinnamate obtained by the formal condensation of carboy group of 4-methoxycinnamic acid with methanol. It is a monomethoxybenzene and an alkyl cinnamate. +642034,"Penta-2,4-dienoic acid is a pentadienoic acid with the double bonds at positions 2 and 4. It is a pentadienoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a penta-2,4-dienoate." +71627273,"Trans-2-tetracosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-tetracosenoic acid. It is a trans-2-enoyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-tetracosenoyl-CoA(4-)." +44251425,"1,2-dioleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine." +11233,"3,3-dimethylhexane is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups." +46224589,5-(6-aminohexanamido)isatin is isatin bearing a 6-aminohexanamido group at C-5. It is an indoledione and a monocarboxylic acid amide. It derives from an isatin. +52921686,N-acetyl-D-fucosaminyl undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage. It is a conjugate acid of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-). +439224,"Carnosine is a dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine zwitterion." +12611206,"24-ethylcholesta-4,22-dien-3-one is a 3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from Croton gratissimus. It has a role as a metabolite." +10100,"Dextropropoxyphene is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene." +439389,O-acetyl-L-homoserine is the O-acetyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite. It is an O-acetylhomoserine and an acetyl-amino acid. It derives from a L-homoserine. It is an enantiomer of an O-acetyl-D-homoserine. It is a tautomer of an O-acetyl-L-homoserine zwitterion. +16211496,"Vanadyl sulfate hydrate is a hydrate derived from vanadyl sulfate (number of water molecules is not specified). It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate." +10353878,Leu-Thr is a dipeptide composed of L-leucine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-threonine. +91858998,"D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-GalpNAc is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It derives from a D-Galp-(1->4)-D-GlcpNAc." +62878,"Paroxetine hydrochloride is the hydrochloride salt of paroxetine. It is an antidepressant drug. It has a role as an antidepressant, an anxiolytic drug, a hepatotoxic agent, a P450 inhibitor and a serotonin uptake inhibitor. It contains a paroxetinium(1+)." +1549344,Gly-Phe zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Phe. It has a role as a human metabolite. It is an enantiomer of a Gly-Phe. +86289133,DTDP-beta-L-evernitrose is a dTDP-sugar having beta-L-evernitrose as the sugar component. It is a dTDP-sugar and a C-nitro compound. It derives from an evernitrose. It is a conjugate acid of a dTDP-beta-L-evernitrose(2-). +446355,(S)-alpha-methyl-4-carboxyphenylglycine is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has a role as a metabotropic glutamate receptor antagonist. +35717,"N-acetyl-D-galactosamine is the D-enantiomer of N-acetylgalactosamine. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-acetyl-D-hexosamine and a N-acetylgalactosamine." +15923256,N-acetyl-L-methionyl-L-leucine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-leucine. It is a dipeptide and an acetamide. +51351709,"Cis-muurola-4(14),5-diene is a carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound." +5323,"Sulfadimethoxine is a sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent, an antimicrobial agent, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline, an aromatic ether and a sulfonamide antibiotic. It derives from a sulfanilamide." +86289132,DTDP-beta-L-evernitrose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernitrose. +134160274,5'-GGTTGGTGTGGTTGG-3' is a nucleic acid (single-stranded DNA) aptamer consisting of nine deoxyguanosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence G-G-T-T-G-G-T-G-T-G-G-T-T-G-G. One of a family of aptamers that bind to and lead to the neutralization of autoantibodies (AABs) that are directed against G-protein-coupled receptors (GPCR-AABs). +7014867,"4,4'-disulfanyldibutanoate is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is a conjugate base of a 4,4'-disulfanyldibutanoic acid." +10445608,Phe-Thr is a dipeptide composed of L-phenylalanine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-threonine. +71668299,"12(R)-HPETE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HPETE." +46173394,4-phospho-(KDO)-lipid IVA(7-) is the lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3. It derives from a (KDO)-lipid IVA(5-). +9543168,Arsonoacetic acid anion is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid. It is a conjugate base of an arsonoacetic acid. +70697730,"1-O-acetyl-4R,6S-britannilactone is a sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpene lactone, an acetate ester and an organic heterobicyclic compound." +6917907,"Leptomycin B is a leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid." +11066670,"(R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antitubercular agent. It is a member of isochromanes and a member of phenols. It derives from a 3,4-dihydroisocoumarin." +11629889,4-phospho-D-threonic acid is a 4-phosphothreonic acid derived from D-threonic acid. It derives from a D-threonic acid. It is a conjugate acid of a 4-O-phosphonato-D-threonate(3-). It is an enantiomer of a 4-phospho-L-threonic acid. +91825640,O-pimelyl-L-carnitine is an O-acyl-L-carnitine that is L-carnitine having a pimelyl group as the acyl substituent. It is an O-acyl-L-carnitine and an O-pimelylcarnitine. +152915,2-hydroxytricosanoic acid is a 2-hydroxy fatty acid that is tricosanoic acid substituted by a hydroxy group at position 2. It has a role as a marine metabolite and an animal metabolite. It derives from a tricosanoic acid. It is a conjugate acid of a 2-hydroxytricosanoate. +122706103,"Shinorine is a mycosporine-like amino acid that is the ketimine resulting from the formal condensation of the amino group of L-serine with the keto group of (5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one and in which the hydrogen at position 3 of the cyclohexenone moiety has been replaced by the amino group of glycine. It is an active ingredient found in environmentally friendly sunscreen creams. It has a role as an ultraviolet filter and an antioxidant. It is a mycosporine-like amino acid, a ketimine and a dicarboxylic acid." +4837,"Piperazine is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has a role as an anthelminthic drug. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of piperazines. It is a conjugate base of a piperazinium(2+)." +68368,Nebularine is a purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. It has a role as a fungal metabolite. It is a purine ribonucleoside and a purines D-ribonucleoside. It derives from a beta-D-ribose. +10391774,"Rubiarbonone A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, an acetate ester, a diol and a pentacyclic triterpenoid." +637563,Anethole is a monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has a role as a plant metabolite. +27200,Thiamphenicol is a sulfone and a monocarboxylic acid amide. It has a role as an immunosuppressive agent and an antimicrobial agent. +71448891,4-(2-carboxyphenyl)-4-oxobutanoyl-CoA is a member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has a role as an Escherichia coli metabolite. It derives from a 2-succinylbenzoic acid. It is a conjugate acid of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-). +52921570,Gibberellin A3 O-beta-D-glucoside is a beta-D-glucoside. It derives from a gibberellin A3. It is a conjugate acid of a gibberellin A3 O-beta-D-glucoside(1-). +25058955,"(7R,8R)-alpha-diversonolic ester is a member of the class of xanthones that is methyl 2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a methyl group at position 6 and an oxo group at position 9 (the 1R,2R stereoisomer). It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, a member of xanthones, a methyl ester, a secondary alcohol and a tertiary alcohol." +121232657,1-azelaoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. +70678748,"Integracin B is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, a benzoate ester and a secondary alcohol." +131953111,"All-trans-4-oxo-16-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-16-hydroxyretinoic acid." +6569946,"Aureothin is a C-nitro compound that is (3Z)-3-[(2E)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]tetrahydrofuran which is substituted by a 6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl group at position 5. It is isolated from the soil bacterium, Streptomyces thioluteus and exhibits antitumor, antifungal, and insecticidal activities. It has a role as an antifungal agent, an antibacterial agent, an antineoplastic agent, an antiparasitic agent, a bacterial metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a C-nitro compound, a member of oxolanes, a member of 4-pyranones, an olefinic compound and a ketene acetal. It derives from a deoxyaureothin." +5280570,Beta-D-glucosylsphingosine is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is a D-glucosylsphingosine and a beta-D-glucoside. It is a conjugate base of a beta-D-glucosylsphingosine(1+). +5377880,"4,4'-diapophytoene is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene." +86289310,Nocardicin A(2-) is a dicarboxylic acid dianion that is the major structure of isonocardicin A at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nocardicin A(1-) and a nocardicin A. +24685,Propham is a carbamate ester that is the isopropyl ester of phenylcarbamic acid. It is a selective herbicide used for the control of annual grasses and some broad-leaf weeds and is also a growth regulator for control of sprouting in stored potatoes. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester and a member of benzenes. +10229,9-phenanthrol is a phenanthrol that is phenanthrene in which a hydrogen attached to a carbon in the central ring has been replaced by a hydroxy group. It has a role as a TRPM4 channel inhibitor. It derives from a hydride of a phenanthrene. +91858588,"Beta-L-Fucp-(1->4)-[alpha-D-Glcp-(1->3)]-alpha-D-Galp is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp and a beta-L-Fucp-(1->4)-alpha-D-Galp." +1004,"Phosphoric acid is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion." +72551574,"19-HEPE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 19-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an (omega-1)-hydroxy fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 19-HEPE." +99188,"Tetrangulol is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has a role as a bacterial metabolite. It is a member of tetraphenes, a member of phenols and a member of p-quinones." +76969562,(S)-benproperine trihydrogen phosphate is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate. +4266,"Muscimol is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has a role as a fungal metabolite, a GABA agonist, a psychotropic drug and a oneirogen. It is a member of isoxazoles, a primary amino compound and an alkaloid." +52921671,Alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively. +122846,"Nothramicin is an anthracycline antibiotic isolated from the culture broth of Nocardia sp. MJ896-43F17. It exhibits significant antimycobacterial activity against several drug-resistant Mycobacterium smegmatis strains. It has a role as an antimycobacterial drug. It is an anthracycline antibiotic, an aminoglycoside, a deoxy hexoside, an aromatic ether and a tertiary amino compound." +18730,Fluorescein 5-isothiocyanate is the 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques. +11515538,"N-(9Z,12Z,15Z)-octadecatrienoylglycine is an N-acylglycine in which the acyl group is specified as (9Z,12Z,15Z)-octadecatrienoyl (linolenoyl). It is a N-acylglycine and a fatty amide. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadecatrienoylglycinate." +13961955,"(1S,2R,1'S,2'R)-doxacurium is the (1S,2R,1'S,2'R)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium." +46173187,Alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-). +90659803,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +91666399,N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-). +71082,D-ornithine is the D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle. It has a role as a mouse metabolite. It is an ornithine and a D-alpha-amino acid. It is a conjugate base of a D-ornithinium(1+). It is an enantiomer of a L-ornithine. +134490,"L-2,4-diaminobutyric acid is a 2,4-diaminobutyric acid that has S-configuration. It has a role as a plant metabolite. It derives from a butyric acid. It is a conjugate base of a L-2,4-diazaniumylbutyrate. It is a conjugate acid of a L-2,4-diaminobutyrate. It is an enantiomer of a D-2,4-diaminobutyric acid." +91859589,"Beta-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Glcp and a beta-D-Galp-(1->4)-alpha-D-Galp." +86289219,"Neomethymycin(1+) is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomethymycin." +91850990,Alpha-L-Fucp-(1->3)-D-Galp is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose. +11636030,N-tridecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has a role as a mouse metabolite. It derives from a tridecanoic acid. +91435,"Lactate is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid." +356063,5-ethoxydihydro-2(3H)-furanone is a butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone. +122045,D-arabinonic acid is an arabinonic acid. It is a conjugate acid of a D-arabinonate. It is an enantiomer of a L-arabinonic acid. +16061287,"1,1'-dihydroxy-3,4-didehydrolycopene is a carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'. It has a role as a marine metabolite. It is a carotenol, a diol and a tertiary alcohol." +14601092,"Quizalofop-P-tefuryl is a tetrahydrofurylmethyl ester resulting from the formyl condensation of the carboxy group of quizalofop-P with the hydroxy group of tetrahydrofurfuryl alcohol. It has a role as a proherbicide and an agrochemical. It is a quinoxaline herbicide, a tetrahydrofurylmethyl ester, an aromatic ether and an organochlorine compound. It derives from a quizalofop-P and a tetrahydrofurfuryl alcohol." +5281387,"Ophiobolin A is a sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18. It is an oxaspiro compound, an enal, a cyclic ketone, a tertiary alcohol and a sesterterpenoid. It derives from a hydride of an ophiobolane." +9809542,"Ginsenoside F1 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and an apoptosis inhibitor. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +1550734,"(2E,4Z)-hexa-2,4-dienoic acid is one of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively." +656506,Glucobrassicin is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is an indolylmethylglucosinolic acid and an indolyl carbohydrate. It is a conjugate acid of a glucobrassicin(1-). +71768068,"Chaetoglobosin L is a macrocycle isolated from Chaetomium globosum and has been shown to exhibit antifungal and cytotoxic activity. It has a role as a metabolite, an antineoplastic agent, an antifungal agent and a Chaetomium metabolite. It is a macrocycle, a cyclic ether, an oxo monocarboxylic acid and an enol." +52921667,Alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively. +135886644,"21-phosphorifampicin is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a phosphate monoester. It derives from a rifampicin. It is a conjugate acid of a 21-phosphorifampicin(2-)." +61388,Pyranine is an organic sodium salt. It has a role as a fluorochrome. It contains a pyranine(3-). It derives from a hydride of a pyrene. +119435,"(R)-dichlorprop is the R- (active) enantiomer of dichlorprop. It is used as a herbicide for killing annual and broad leaf weeds. It has a role as an agrochemical, an EC 1.11.1.6 (catalase) inhibitor, a synthetic auxin and a phenoxy herbicide. It is a conjugate acid of a (R)-dichlorprop(1-). It is an enantiomer of a (S)-dichlorprop." +11954215,N-formyl-D-kynurenine is a formamide that is the D-enantiomer of N-formylkynurenine. It is a D-alpha-amino acid and a member of formamides. It is a tautomer of a N-formyl-D-kynurenine zwitterion. +71668309,Aklanonate is an oxo monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group of aklanonic acid. It is a conjugate base of an aklanonic acid. It is a conjugate acid of an aklanonate(2-). +86583477,"9(10)-EpOME(1-) is a monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a 9(10)-EpOME." +7020,Xanthone is the parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9. It has a role as an insecticide. +5460841,Tryptophanyl radical cation is an alpha-amino-acid radical cation. It derives from a tryptophan. It is a conjugate acid of a tryptophanyl radical. +24778808,1-octadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively. It derives from an octadecanoic acid and a dodecanoic acid. +5530,"2-phenylcyclopropan-1-amine is a member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a primary amine and a member of benzenes." +25108624,N-succinyl-Leu-Tyr-7-amido-4-methylcoumarin is coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7. It has a role as a peptidomimetic. +135398007,"Methyl (1S,2S,16E)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.0(3,11).0(5,10)]octadeca-3(11),5(10),6,8-tetraene-2-carboxylate is a two-electron reduction of this compound results in CHEBI:9260 It is a methyl ester, a monoterpenoid indole alkaloid and an organic heterotetracyclic compound." +5315941,"Civetone is a macrocycle that is cycloheptadecanone with an unsaturation at position 9 (the 9Z-stereoisomer). It has been found in African Civets. It has a role as a pheromone, a fragrance and an animal metabolite. It is a cyclic ketone and a macrocycle." +72551501,"(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-)." +70678809,"3,5,7-trioxododecanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3,5,7-trioxododecanoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-), an oxo-fatty acyl-CoA and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3,5,7-trioxododecanoyl-CoA." +517347,Sodium glycolate is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has a role as a keratolytic drug. It contains a glycolate. +91828258,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is an amino oligosaccharide and a glucosamine oligosaccharide." +25171699,"3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +62440,4-(2-nitrobutyl)morpholine is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has a role as an antimicrobial agent and an allergen. +24779545,1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). +24778840,1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and eicosanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid. +359,"Phloroglucinol is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite." +129626651,"(9S,10R)-epoxyoctadecanoate is a 9,10-epoxyoctadecanoate that is the conjugate base of (9S,10R)-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-epoxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxyoctadecanoate." +70697889,"Azadiradionolide is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butenolide." +10353049,5-aminosalicyluric acid is an N-acylglycine in which the acyl group is specified as 5-amino-2-hydroxybenzoyl. It has a role as a metabolite. It derives from a salicyluric acid. +656593,"Butropium is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an aromatic ether, a carboxylic ester, a quaternary ammonium ion and a bridged compound." +5283548,"Ditrans,polycis-undecaprenyl phosphate is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-undecaprenyl phosphate(2-)." +12358430,"Kaempferol 3-O-beta-D-allopyranoside is a glycosyloxyflavone that is kaempferol attached to a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a monosaccharide derivative, a trihydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-allose and a kaempferol." +23657882,"5beta-cyprinol sulfate is a steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. It is a steroid sulfate, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It derives from a 5beta-cyprinol." +86583352,"Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a branched pentasaccharide phosphate made up from a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester." +73777241,"Pyflubumide is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether." +132282493,"Oscr#36(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#36, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#36." +656737,(2S)-2-hydroxytetradecanoic acid is a 2-hydroxymyristic acid having 2S-configuration. It is a 2-hydroxymyristic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (2S)-2-hydroxytetradecanoate. It is an enantiomer of a (2R)-2-hydroxytetradecanoic acid. +5282602,"18-methylicosanoic acid is a methyl-branched fatty acid that is arachidic acid substituted by a methyl group at position 18. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an icosanoic acid." +3084658,Phosphonate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphonic acid. It is a conjugate acid of a phosphonate(2-). +1031,Propan-1-ol is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite. +119182,"Clofarabine is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines." +22624897,ZM 323881 hydrochloride is a hydrochloride obtained by combining ZM 323881 with one molar equivalent of hydrochloric acid. It has a role as a vascular endothelial growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a ZM 323881(1+). +8193,"Dodecan-1-ol is a fatty alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has a role as a cosmetic, a pheromone, an insect attractant, a pesticide and a plant metabolite. It is a primary alcohol, a fatty alcohol and a member of dodecanols. It derives from a hydride of a dodecane." +4369238,"Trans,trans-2,4-hexadienoyl-CoA is a trans,trans-2,3,4,5-tetradehydroacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans,trans-2,4-hexadienoic acid. It is a trans,trans-2,3,4,5-tetradehydroacyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (2E,4E)-hexa-2,4-dienoic acid. It is a conjugate acid of a trans,trans-2,4-hexadienoyl-CoA(4-)." +10475842,"Cratoxyarborenone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones." +70695,Diazoethane is a diazo compound in which the diazo group is attached to an ethylidene group. It has a role as a metabolite. +45109803,"D-fructofuranose 2,6-bisphosphate is a ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. It derives from a D-fructofuranose." +10680,Flavone is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide. +14680579,"3',4'-dihydroxyisoflavone is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 3' and 4'. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It derives from an isoflavone." +86289891,"Ibha#22 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#22, an icas#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid." +11731091,"Chondrochloren A is a monocarboxylic acid amide with formula C27H40ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is an enone, a diol, a secondary alcohol, an ether, a monocarboxylic acid amide, a member of monochlorobenzenes and a member of phenols." +45266843,"Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." +86289633,"(8Z,11Z)-icosadienoate(1-) is an icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3. It is a conjugate base of an (8Z,11Z)-icosadienoic acid." +16129623,[epicatechin-(4beta->8)]5-epicatechin is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan. +126456524,5-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 5-hydroxyoctadecanoic acid. It is a conjugate acid of a 5-[(9Z)-hexadecenoyloxy]octadecanoate. +91847132,"6-PEA-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)alpha-D-GlcpN is an amino tetrasaccharide consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannopyranosyl residue, two alpha-D-mannopyranosyl residues, and a 2-amino-alpha-D-glucose residue linked together in sequence by (1->2), (1->6) and (1->4) glycosidic bonds. It is an oligosaccharide phosphate and an amino tetrasaccharide." +86583375,"1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It is a tautomer of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine." +167250,Dimethylarsinate is the arsenic oxoanion that is the conjugate base of dimethylarsinic acid. It derives from an arsinate. It is a conjugate base of a dimethylarsinic acid. +11957576,LY-310762 hydrochloride is a hydrochloride resulting from the formal reation of equimolar amount of LY-310762 with hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It contains a LY-310762(1+). +23616890,"L-lyxonate is a lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a L-lyxonic acid. It is an enantiomer of a D-lyxonate." +8458,4-nitrotoluene-2-sulfonic acid is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound. +22298942,Zymosterol intermediate 2 is a 3-oxo steroid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-cholestane. +24778935,1-[(9Z)-octadecenoyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from an oleic acid and a palmitoleic acid. +6407,Trichloroacetaldehyde is an organochlorine compound that consists of acetaldehyde where all the methyl hydrogens are replaced by chloro groups. It has a role as a mouse metabolite. It is an organochlorine compound and an aldehyde. It derives from an acetaldehyde. +71581160,"(17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA(4-)." +24814493,"(4betaH)-5alpha-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(10),11(13)-guaiadien-12,6alpha-olide is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a gamma-lactone, an enoate ester, an organic heterotricyclic compound and a tertiary alcohol. It derives from a tiglic acid." +70678559,"Alpha-cryptoxanthin is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene." +192301,"9-mercaptodethiobiotin is a member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas, an imidazolidinone and a thiol. It derives from a (4R,5S)-dethiobiotin." +92136115,"(S)-lorglumide(1-) is a monocarboxylic acid anion that is the conjugate base of (S)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-lorglumide. It is an enantiomer of a (R)-lorglumide(1-)." +86583506,Mitomycin B(1-) is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin B. +638701,"(2S,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has S configuration at positions 2 and 4. It is an enantiomer of a (2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine." +4049425,Orthoperiodate(3-) is a trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid It is an orthoperiodate ion and a trivalent inorganic anion. It is a conjugate base of an orthoperiodate(2-). It is a conjugate acid of an orthoperiodate(4-). +65275,"6-O-methylguanine is a methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA. It has a role as a mutagen." +25240360,"1-hexadecanoyl-2-octadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1." +51358136,"Luteolin-7-O-alpha-L-rhamnoside is a glycosyloxyflavone that is luteolin substituted by a alpha-L-rhamnosyl residue at position 7 via a glycosidic linkage. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, an alpha-L-rhamnoside and a trihydroxyflavone. It derives from a luteolin." +90657146,16-sinapoyloxypalmitic acid is a carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. It is a monocarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a 16-sinapoyloxypalmitate. +3665457,Arsenate(1-) is an arsenate ion resulting from the removal of one proton from arsenic acid. It is a conjugate base of an arsenic acid. It is a conjugate acid of an arsenate(2-). +5459797,"(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid is a C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. It is a long-chain fatty acid, a polyunsaturated fatty acid, an epoxy fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a trideca-2,6-dienoic acid. It is a conjugate acid of a (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate." +42609815,"DCTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCTP. It is a conjugate acid of a dCTP(4-)." +185995,"2''-O-(beta-D-glucosyl)isovitexin is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin." +86289778,Oscr#18 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 11-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid. It is a conjugate acid of an oscr#18(1-). +118987317,N-hexacosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid. +441848,"Bryotoxin A is a bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a bufadienolide glycoside, a monosaccharide derivative, a steroid aldehyde, a 19-oxo steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a bufanolide." +71296191,Bedaquiline(2+) is an ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bedaquiline. +5839,"Aldosterone is a pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a C21-steroid hormone, a steroid aldehyde, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a mineralocorticoid. It derives from a hydride of a pregnane." +7991,Valeric acid is a straight-chain saturated fatty acid containing five carbon atoms. It has a role as a plant metabolite. It is a short-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a valerate. +146672110,"4,5-dehydro-D-glucuronic acid is a member of the class of glucoronic acids that is beta-D-glucuronic acid which has been dehydrogenated to introduce a double bond between positions 4 and 5. It is a member of glucuronic acids and an alpha,beta-unsaturated monocarboxylic acid." +108058,"Nimbin is a limonoid found in Azadirachta indica. It has a role as a plant metabolite and a pesticide. It is an acetate ester, a limonoid, a member of furans, a cyclic terpene ketone, an enone, a tetracyclic triterpenoid and a methyl ester." +23336300,2-formylglutaric acid is the 2-formyl derivative of glutaric acid. It is a dicarboxylic acid and an aldehyde. It derives from a glutaric acid. It is a conjugate acid of a 2-formylglutarate(2-). +138911107,Glu-Glu-Arg is a tripeptide composed of two L-glutamic acid and one L-arginine residues joined in sequence. It derives from a L-glutamic acid and a L-arginine. +440022,"3''-adenylylstreptomycin is a streptomycin phosphate, a nucleotide-oligosaccharide, an adenosine 5'-phosphate, an aldehyde, a member of guanidines and a purine ribonucleoside 5'-monophosphate. It derives from a streptomycin. It is a conjugate base of a 3''-adenylylstreptomycin(2+)." +73399,"(+)-pinoresinol is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has a role as a hypoglycemic agent, a plant metabolite and a phytoestrogen." +66895,"Prontosil is a diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. It has a role as an antimicrobial agent and an antibacterial drug. It is a member of azobenzenes and a sulfonamide. It derives from a sulfanilamide." +49852425,"9(S)-HPODE(1-) is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(S)-HPODE. It is an enantiomer of a 9(R)-HPODE(1-)." +46173153,Phosphoethanolamine-Kdo2-lipid A(6-) is hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a phosphoethanolamine-Kdo2-lipid A. +70678625,"3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}primulagenin A is a triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a primulagenin A." +51041755,"Comazaphilone F is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +86289654,1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine. +132282458,Oscr#24-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. It is a conjugate base of an oscr#24-CoA. +145864717,"Alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6SO3Na-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-O{[2-(C14H29)]C16H32} is a neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring." +12328,Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser. +24906252,"Dapagliflozin propanediol monohydrate is a hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a dapagliflozin and a (S)-propane-1,2-diol." +5288450,"L-idopyranose 6-monomycolate is a monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose It has a role as an epitope. It derives from an alpha-L-idopyranose and a (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid." +51042629,Plakortone P is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound. +23652017,"Tensyuic acid D is a tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester. It derives from a tensyuic acid B." +6950389,"(S)-2-hydroxy-3-methylbutyrate is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has a role as a human metabolite. It is a conjugate base of a (S)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyrate." +56627468,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +56599469,"7beta,15alpha,22-trihydroxyhopane is a hopanoid that is hopane substituted by hydroxy groups at positions 7, 15 and 22 respectively (the 7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol." +135402056,"1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a tertiary amino compound and a nitroso compound. It derives from a hydride of a triazane." +22103887,"1,3-dihydroxybutan-2-one is a primary alpha-hydroxy ketone that is butan-2-one substituted by a hydroxy group at positions 1 and 3. It is a primary alpha-hydroxy ketone and a secondary alpha-hydroxy ketone. It derives from a butane-1,3-diol and a butan-2-one." +5495544,"3',4',5,7-tetrahydroxy-3-methoxyflavone-7-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside is a glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative and a trihydroxyflavone." +176458,"Cyanidin 3-O-beta-D-galactoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside(1-)." +4794,2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid is a non-proteinogenic alpha-amino acid that is 2-aminobutanoic acid which is substituted at position 4 by a hydroxy(methyl)phosphoryl group. It is a member of phosphinic acids and a non-proteinogenic alpha-amino acid. +8109,3-ethoxy-1-propanol is a hydroxyether that is propan-1-ol substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a member of propan-1-ols and a hydroxyether. +16070008,"9,11,14-octadecatrienoate is any octadecatrienoate having double bonds at positions 9, 11 and 14. It is a conjugate base of a 9,11,14-octadecatrienoic acid." +5854255,"(2E)-9-hydroxynon-2-enoic acid is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid." +6451798,"Trilobatin is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has a role as an anti-inflammatory agent, a sweetening agent, an antioxidant and a plant metabolite. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin." +70678911,"Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide." +54549908,"3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl beta-D-galactosyl-(1->4)-beta-D-glucoside is a glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative. It derives from a lactose." +45266822,N-acetyl-D-galactosamine-6-phosphocholine is a galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. It is a member of phosphocholines and a galactose phosphate. It derives from a N-acetyl-D-galactosamine. +9548631,"2,5-didehydro-D-gluconate is conjugate base of 2,5-didehydro-D-gluconic acid. It derives from a D-gluconate. It is a conjugate base of a 2,5-didehydro-D-gluconic acid." +11957553,1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride is a hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+). +3415,"Phosphonoformic acid is phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug, a sodium-dependent Pi-transporter inhibitor and a HIV-1 reverse transcriptase inhibitor. It is a one-carbon compound, a member of phosphonic acids and a carboxylic acid. It derives from a phosphonic acid and a formic acid. It is a conjugate acid of a phosphonatoformate and a phosphonoformate(2-)." +86289748,Lactose 6-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is a conjugate base of a lactose 6'-phosphate. +3779,"Isoprenaline is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol." +5460677,D-ribonic acid is the D-enantiomer ribonic acid. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a D-ribonate. It is an enantiomer of a L-ribonic acid. +5282102,"Kaempferol 3-O-beta-D-glucoside is a kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has a role as a trypanocidal drug and a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a beta-D-glucoside." +126456454,"Alpha-D-Glc-(1->6)-beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 40 lipopolysaccharide (LPS) core region." +91860615,"Alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and-beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine." +866,"Lysine is a diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a diamino acid and a polar amino acid. It contains a 4-aminobutyl group. It derives from a hexanoic acid. It is a conjugate base of a lysinium(1+). It is a conjugate acid of a lysinate." +173952,"Asperphenamate is a carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has a role as an antineoplastic agent. It is a L-phenylalanine derivative, a member of benzamides and a carboxylic ester. It derives from a N-benzoyl-L-phenylalanine and a N-benzoyl-L-phenylalaninol." +439973,Urate D-ribonucleotide is a purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position. It derives from a 5'-xanthylic acid. +91828230,Prenyl-FMNH2 is a flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has a role as a cofactor and an Escherichia coli metabolite. It is an organic heterotetracyclic compound and a flavin mononucleotide. It derives from a FMNH2 and a D-ribitol 5-phosphate. It is a conjugate acid of a prenyl-FMNH2(2-). +2998,Nonivamide is a capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays. It has a role as a lachrymator. It is a capsaicinoid and a member of phenols. +86290130,"Omega-hydroxy-15-methylpalmitic acid is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of isoheptadecanoic acid. It is a branched-chain saturated fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an isoheptadecanoic acid. It is a conjugate acid of an omega-hydroxy-15-methylpalmitate." +5002,"Quetiapine is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic." +25164091,Alpha-linolenoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid. It has a role as a human metabolite and a mouse metabolite. It is an alpha-linolenoyl bioconjugate and an octadecatrienoyl-CoA. It derives from an alpha-linolenic acid. It is a conjugate acid of an alpha-linolenoyl-CoA(4-). +283,Formate is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid. +46926335,"6-O-phosphonato-D-glucono-1,5-lactone(2-) is dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 6-O-phosphono-D-glucono-1,5-lactone." +5318597,"Isomangiferin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol." +86289150,"1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a phosphatidylinositol 36:4(1-) obtained by deprotonation of the phosphate OH group of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol." +16069589,"Hapalindole U is a hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole." +50909869,Ciguatoxin HIJKLM ring fragment is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. +21120798,"Hederagenin 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane." +54584211,"Jasplakinolide D is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide, an organobromine compound and a member of indoles." +6955053,(S)-6-hydroxynicotinium(1+) is the conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-6-hydroxynicotine. It is an enantiomer of a (R)-6-hydroxynicotinium. +3023,"Dibenzothiophene is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent." +151282,Gly-Met is a dipeptide formed from glycine and L-methionine residues. It has a role as a metabolite. It is a tautomer of a Gly-Met zwitterion. +118797946,N-heptadecanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d34:1). It derives from a 14-methylhexadecasphingosine and a heptadecanoic acid. +1474,"2,2'-bipyridine is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has a role as a ligand." +441101,"DTDP-4-dehydro-2,6-dideoxy-beta-L-glucose is a dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-L-glucose." +71728442,"(8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid." +11954135,"4-hydroxy-2',3,5,5'-tetrachlorobiphenyl is a member of the class of hydroxybiphenyls that is biphenyl-4-ol substituted by chloro groups at positions 2', 3, 5 and 5' respectively. It is a dichlorobenzene and a member of hydroxybiphenyls." +9546812,"1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid." +123132024,"All-trans-4-hydroxyretinoate is a hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-trans-4-hydroxyretinoic acid." +53478294,"1-arachidonoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where arachidonoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a 1-arachidonoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-arachidonoyl-sn-glycerol." +72193704,"2-methyl-5-methylenefuran-3,4-dione is an alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran. It is a member of furans and an alpha-diketone. It is a tautomer of a 4-hydroxy-5-methyl-2-methylenefuran-3-one." +25200961,"Delphinidin 3,3',5-tri-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3,3',5-tri-O-glucoside." +54675773,"5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid is a pyridone that is 6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 2-carboxyethyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate." +132282115,Bkos#9 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxy-3-oxopentanoic acid with ascarylopyranose (the alpha anomer). It is an omega-hydroxy fatty acid ascaroside and a 3-oxo monocarboxylic acid. It is a conjugate acid of a bkos#9(1-). +70679163,N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +12221355,1-bromo-4-cyclopropylbenzene is a member of the class of bromobenzenes that is bromobenzene substituted by a cyclopropyl group at position 4. It has a role as a metabolite. It is a member of bromobenzenes and a member of cyclopropanes. +10260428,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino hexasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues joined in sequence with (1->2)-, (1->3)-, (1->3)-, (1->4)- and (1->4)-linkages, respectively. It has a role as an epitope. It is a galactosamine oligosaccharide and an amino hexasaccharide." +6537200,Glucoerucin is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoerucin(1-). +24500,Disodium hydrogenarsenate is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-). +45266765,"2-hydroxy-3-methylhexadecanoyl-CoA(4-) is tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylhexadecanoyl-CoA." +5281544,"Oleuropein is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a plant metabolite, a radical scavenger, an anti-inflammatory agent, an antineoplastic agent, an antihypertensive agent, a NF-kappaB inhibitor, an apoptosis inducer, an antioxidant and a nutraceutical. It is a secoiridoid glycoside, a beta-D-glucoside, a methyl ester, a member of catechols, a diester and a member of pyrans." +70698347,"4-{[6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-yl]oxy}-4-oxobutanoic acid is a dicarboxylic acid monoester that is succinic acid monoesterified with 6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-ol It is a primary amino compound, a dicarboxylic acid monoester, an aromatic ketone and a hemisuccinate. It derives from a succinic acid. It derives from a hydride of a norbornane." +7427,"Alpha,alpha-trehalose is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite." +441007,ADP-L-glycero-D-manno-heptose is an ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-L-glycero-D-manno-heptose(2-). +76720,"Furan-2,5-dicarboxylic acid is a member of the class of furans carrying two carboxy substituents at positions 2 and 5. It has a role as a human urinary metabolite. It is a member of furans and a dicarboxylic acid. It is a conjugate acid of a furan-2,5-dicarboxylate." +135442972,"Meso-tetrakis(N-methyl-4-pyridyl)porphine tetrakis(p-toluenesulfonate) is an organosulfonate salt that is the tetrakis(p-toluenesulfonate) salt of meso-tetrakis(N-methyl-4-pyridyl)porphine. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and a photosensitizing agent. It contains a meso-tetrakis(N-methyl-4-pyridyl)porphine(4+)." +25201664,2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-) is trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-(alpha-D-mannosyl)-3-phosphoglyceric acid. +6335986,"Cefpodoxime is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid." +91848832,"Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-D-Galp is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at posiitons 2 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp." +123913,Gly-Gln is a dipeptide formed from glycine and L-glutamine residues. It has a role as a metabolite and a protective agent. It is a tautomer of a Gly-Gln zwitterion. +53356741,"Ins-1-P-Cer(d20:0/2-OH-26:0) is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid." +25200736,Delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-) is anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is a conjugate acid of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-). +91855883,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of a beta-D-galactopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine and a N-acetyllactosamine. +71296196,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)." +637517,Elaidic acid is a 9-octadecenoic acid and the trans-isomer of oleic acid. It has a role as a food component. It is a conjugate acid of an elaidate and an Octadec-9-enoic acid anion. It derives from a hydride of a trans-octadec-9-ene. +441434,Verbascose is a pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a pentasaccharide and a raffinose family oligosaccharide. It derives from a stachyose. +123608,"5-aminolevulinic acid hydrochloride is a hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as an antineoplastic agent, a photosensitizing agent, a dermatologic drug and a prodrug. It contains a 5-ammoniolevulinic acid." +656822,"Sennoside is a diastereoisomeric mixture containing sennoside A and sennoside B that is used as a laxative and cathartic. Its components are found in senna (Senna alexandrina, also known as Cassia angustifolia), where sennoside A and sennoside B are present in equal amounts, and in rhubarbs (Rheum rhabarbarum), where sennoside A predominates. It has a role as a laxative and a cathartic. It contains a sennoside A and a sennoside B." +7699,"Benzonatate is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has a role as an antitussive and an anaesthetic. It is a benzoate ester, a substituted aniline and a secondary amino compound. It derives from a 4-(butylamino)benzoic acid and a nonaethylene glycol monomethyl ether." +75778,Stearyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of stearyl alcohol. It has a role as a cosmetic and a coral metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octadecan-1-ol. +46878398,"N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) is tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a N(6)-(1,2-dicarboxyethyl)-AMP." +25244913,UDP-N-acetyl-alpha-D-galactosamine(2-) is a UDP-N-acetyl-D-galactosamine(2-) in which the anomeric centre of the galactosamine moiety has alpha-configuration; major species at pH 7.3. It is an UDP-N-acetyl-D-galactosamine(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine. +11829598,"D-lyxono-1,4-lactone is an aldonolactone obtained by cyclocondensation of the carboxy group and the 4-hydroxy group of D-lyxonic acid. It has a role as a plant metabolite. It derives from a D-lyxonic acid." +51351801,Beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position. It is an amino trisaccharide and a glucosamine oligosaccharide. +13804,"CDP-choline is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It derives from a CDP. It is a conjugate base of a CDP-choline(1+)." +440139,"6-acetamido-3-aminohexanoic acid is a member of the class of beta-amino acids that is the N(6)-acetyl derivative of 3,6-diaminohexanoic acid. It is a beta-amino acid and a member of acetamides. It derives from a hexanoic acid. It is a conjugate acid of a 6-acetamido-3-aminohexanoate. It is a tautomer of a 6-acetamido-3-aminohexanoic acid zwitterion." +54730540,3-geranyl-4-hydroxybenzoate(1-) is a hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3. It is a conjugate base of a 3-geranyl-4-hydroxybenzoic acid. +5319943,"Multinoside A is a glycosyloxyflavone that is quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a tetrahydroxyflavone and a disaccharide derivative. It derives from a quercetin." +171251,"S-adenosyl-3-thiopropylamine is a thioadenosine that is adenosine in which the hydroxy group at C-5' is replaced by a 3-aminopropyl group. It is a thioadenosine, an organic sulfide and a primary amino compound." +86160,"Spiroxamine is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has a role as a sterol biosynthesis inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a dioxolane, a tertiary amino compound and a spiroketal." +102475,"L-leucine 2-naphthylamide is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-leucine derivative." +719318,"3-fluoro-D-tyrosine is a member of the class of monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3. It is a D-tyrosine derivative, a member of monofluorobenzenes and a D-alpha-amino acid." +132282460,Oscr#25-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#25. It derives from an oscr#25. It is a conjugate acid of an oscr#25-CoA(4-). +8713,2-aminothiophenol is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol. +69925,Triphenylsilanol is an organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups. It derives from a hydride of a silanol. +45266696,5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole. +71581085,L-enduracididine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of L-enduracididine. It is a conjugate acid of a L-enduracididine. +53321436,Cajanol is a hydroxyisoflavanone that is (3S)-isoflavanone substituted by hydroxy groups at positions 5 and 4' and methoxy groups at positions 7 and 2' respectively. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a (3S)-isoflavanone. +16212225,"Flufenacet ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is a member of monofluorobenzenes, an organosulfonic acid and an aromatic amide." +2750,"Ciglitazone is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has a role as an insulin-sensitizing drug and an antineoplastic agent. It is a thiazolidinone and an aromatic ether." +53262900,"Ananolignan F is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite and a neuroprotective agent. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle." +11966202,2-benzoylsuccinyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid. +10231869,Po-Pro-1 is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-1(2+). +68445225,"1,2-dioctanoyl-3-beta-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octanoyl. It derives from an octanoic acid." +5283566,N-icosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It derives from an icosanoic acid. +70679064,N-(2-hydroxytetracosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +3330,"Carbonyl cyanide p-trifluoromethoxyphenylhydrazone is a hydrazone that is hydrazonomalononitrile in which one of the hydrazine hydrogens is substituted by a p-trifluoromethoxyphenyl group. It has a role as an ionophore and an ATP synthase inhibitor. It is a hydrazone, a nitrile, an organofluorine compound and an aromatic ether. It derives from a hydrazonomalononitrile." +70679212,"Beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is an amino pentasaccharide and a glucosamine oligosaccharide." +72193695,O-(alpha-D-glucosyl) poly(glycerol phosphate) is a glycopolymer composed of a poly(glycerol phosphate) backbone which is randomly glycosylated by alpha-D-glucosyl residues at the secondary hydroxy positions. It is a conjugate acid of an O-(alpha-D-glucosyl) poly[glycerol phosphate(1-)]. +2314,"Bendiocarb is a carbamate ester and a member of benzodioxoles. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid." +91847228,"Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp is an amino trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-alpha-D-galactopyranosyl groups, respectively. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-alpha-D-Galp." +54672084,"Diplotrin A is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It derives from a flavone." +24826,"Iron(3+) sulfate is a compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2. It has a role as a catalyst, a mordant and an astringent. It is a metal sulfate and an iron molecular entity. It contains an iron(3+)." +5354677,"O-acetylferulic acid is a phenyl acetate obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid. It is a member of cinnamic acids, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid." +119205,"(-)-matairesinol is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone." +33294,"Iprobenfos is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical." +45480612,"Beta-D-Glcp(1->6)-alpha-D-GlcpNAc-(1->3)-alpha-L-QuipNAc-(1->3)-beta-D-GlcpNAc is a linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has a role as an epitope." +6918837,"Panobinostat is a hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a hydroxamic acid, a member of cinnamamides, a secondary amino compound and a methylindole. It is a conjugate base of a panobinostat(1+)." +16118969,"19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside is a triterpenoid saponin that is 19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a tetrol. It derives from a 19alpha-hydroxyasiatic acid. It derives from a hydride of an ursane." +54892,"Quinapril is a member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the alanyl residue has been substituted by a 1-ethoxycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a member of isoquinolines, a dicarboxylic acid monoester, an ethyl ester and a tertiary carboxamide." +439201,"Bradykinin is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a tautomer of a bradykinin(2+)." +5365699,(Z)-hex-3-en-1-yl methyl carbonate is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable-like flavour additives. It has a role as a flavouring agent. It is a carbonate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol. +51041986,"4'-O-methylrobinetinidol 3'-O-beta-D-glucopyranoside is a monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 3'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin, a monosaccharide derivative, a beta-D-glucoside, a methoxyflavan and a flavan glycoside. It derives from a robinetinidol." +17581,"Chloroneb is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide." +44187,Cefoperazone is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug. +91825743,"4beta,24S-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 4beta and 24S. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 3beta-sterol, a cholestanoid, a 4-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid." +20843337,Glucoputranjivin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucoputranjivin(1-). +122198288,"(R)-PGA2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has R-configuration). It is a prostanoid, a glutathione conjugate and an organic sulfide. It derives from a prostaglandin A2. It is a conjugate acid of a (R)-PGA2-S-glutathione conjugate(2-)." +8082,"Piperidine is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. It is a saturated organic heteromonocyclic parent, an azacycloalkane, a secondary amine and a member of piperidines. It is a conjugate base of a piperidinium." +5283852,"Alpha-muricholic acid is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of an alpha-muricholate." +5459967,N-formyl-L-glutamate(2-) is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formyl-L-glutamic acid. +72375,"Methyl blue free acid is an arenesulfonic acid, the disodium salt of which is the histological dye 'methyl blue' (used for staining collagen in Masson's trichrome and Mallory's method for connective tissue). It is an arenesulfonic acid, an imine, an aromatic amine and a secondary amino compound. It is a conjugate acid of a methyl blue(2-)." +146014742,"N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a pentasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a pentasaccharide derivative and a member of biotins." +90658253,"13-deoxycarminomycin(1+) is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a 13-deoxycarminomycin." +3724,"Iodixanol is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium." +71296222,"2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)." +53357351,"6beta-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-R hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol." +132472361,"A-234 nerve agent is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(ethoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is a carboxamidine, a fluorine molecular entity and an organic phosphoramidate." +98449,"1-amino-1-phenylmethyl phosphonic acid is a member of the class of phosphonic acids that is phosphonic acid having a amino(phenyl)methyl group attached to the phosphorus. It is a member of benzenes, a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid." +129900393,"Dihydroisopentenyldehydrorhodopin is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol." +287180,"Rosoxacin is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has a role as an antibacterial drug and an antiinfective agent. It is a quinolone antibiotic, a quinolinemonocarboxylic acid and a member of pyridines." +24778715,"1-hexadecanoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid." +10358881,"Stepharanine is a berberine alkaloid with formula C19H18NO4 that is isolated from several species of Stephania. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a berberine alkaloid, an organic heterotetracyclic compound and an organic cation." +5280938,"Leukotriene F4 is a leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents. It has a role as a human metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene F4(2-)." +15385486,"7,4'-dihydroxy-8,3'-dimethoxyflavanone is a dihydroxyflavanone having the two hydroxy groups located at the C-4' and -7 positions and two additional methoxy substituent at the C-3' and 8-positions. It has a role as a metabolite. It is a dihydroxyflavanone, a dimethoxyflavanone, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones." +72193719,3-oxododecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxododecanedioic acid. It is a conjugate acid of a 3-oxododecanedioyl-CoA(5-). +13846629,"Poly[d(TC)] is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages." +86289272,"(2E,9E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9E)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9E)-octadecadienoyl-CoA(4-)." +91972260,Ketomycolate type-3 (XIII'') is the conjugate base of ketomycolic acid type-3 (XIII''). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and a distal oxo group in the meromycolic chain. +232426,17beta-hydroxy-2alpha-methylestr-4-en-3-one is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by a beta-hydroxy group at position 17 and an alpha-methyl group at position 2. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane. +53356515,"Prenylterphenyllin B is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene." +52940136,(+)-artemisinate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3. It is a conjugate base of a (+)-artemisinic acid. +12437,"1,1,3,3-tetramethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite." +71768117,1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-). +25201008,"(4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate is conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one." +75783,Sirius red F3B is an organic sodium salt resulting from the formal condensation of Sirius red F3B (acid form) with six equivalents of sodium hydroxide. A polyazo dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It contains a Sirius red F3B(6-). +10377,Olivetol is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite. +5281640,"Isogentisin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3 and a methoxy group at position 7. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether." +136187650,O-5''-beta-D-mannosylqueuosine is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-mannosyl residue attached at position 5''. It is a beta-D-mannoside and a 7-deazaguanine ribonucleoside. It derives from a queuosine. +91540,Gitoxin is a cardenolide glycoside that is gitoxigenin in which the 3beta-hydroxy group has been glycosylated with tridigitoxose. It derives from a gitoxigenin. +61592,Ethyl 3-methylthiopropionate is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and an organosulfur compound. It derives from a 3-(methylthio)propionic acid. +333703,Indole-4-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde. +3080857,"3-(5-oxoisoxazolin-2-yl)-L-alanine is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion." +45266821,"E. coli strain F653 LPS core oligosaccharide 1 is a branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653." +16682,"Asparagusic acid is a sulfur-containing carboxylic acid, a dithiolanecarboxylic acid and a member of dithiolanes. It is a conjugate acid of an asparagusate. It derives from a hydride of a 1,2-dithiolane." +671217,(S)-2-(methoxymethyl)pyrrolidine is a member of the class of pyrrolidines in which the only substituent is a methoxymethyl group at position 2 (the S-enantiomer0. It is a member of pyrrolidines and an ether. +3301,"Ethylenediamine is an alkane-alpha,omega-diamine in which the alkane is ethane. It has a role as a GABA agonist. It derives from a hydride of an ethane." +643989,"Manganese(II) chloride tetrahydrate is a hydrate that is the tetrahydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride." +10483308,"Oleoyl neocryptotanshinone is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a diterpenoid, a fatty acid ester, a carbotricyclic compound and a member of p-quinones. It derives from an oleic acid." +6436542,Arachidyl oleate is a wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. It derives from an oleic acid and an icosan-1-ol. +136181834,"(3Z,5S)-3-(1-oxidoethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione(1-) is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione." +15983949,"NADPH(4-) is tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADPH." +25171916,"2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid, and at the 3-position with palmitoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +14163574,"11beta,13-dihydro-8-deoxylactucin is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of 8-deoxylactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin." +126456493,"16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 16alpha-hydroxy steroid, a 17-oxo steroid, a beta-D-glucosiduronic acid and a secondary alpha-hydroxy ketone. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-)." +16590,"Diallyl disulfide is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite." +25201642,"1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-) is octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate." +53477823,"2,6-dimethylheptanoyl carnitine is an O-acylcarnitine that is the 2,6-dimethylheptanoyl derivative of carnitine. It has a role as a human urinary metabolite and a human blood serum metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester." +10121152,"Beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc is a branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +2799722,"ANA-12 is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has a role as a tropomyosin-related kinase B receptor antagonist, an antidepressant and an anxiolytic drug. It is a secondary carboxamide, a member of caprolactams and a member of 1-benzothiophenes. It derives from a 2-aminohexano-6-lactam and an anthranilic acid." +445835,"Vancomycin aglycone is a peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has a role as a metabolite. It is a peptide antibiotic, a heterodetic cyclic peptide, a cyclic ether and a polyphenol. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone zwitterion." +670477,N-(2-ethyl-6-methylphenyl)-2-chloroacetamide is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2-ethyl-6-methylaniline. It is an aromatic amide and an organochlorine compound. It derives from a chloroacetic acid. +56928003,"5-{N-[4-(4-cyanostyryl)phenyl]-N-methylamino}pentanoic acid is a tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group. It is a monocarboxylic acid, a tertiary amino compound and a nitrile." +6540,Tris(2-butoxyethyl) phosphate is a trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl. It has a role as an environmental contaminant and a flame retardant. +10056458,6-hydroxypaclitaxel is a taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has a role as an antineoplastic agent. It is a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a paclitaxel. +16747,"(+)-trans-chrysanthemic acid is a trans-chrysanthemic acid in which both stereocentres have R configuration. It derives from a (R,R)-chrysanthemal. It is a conjugate acid of a (R,R)-chrysanthemate. It is an enantiomer of a (-)-trans-chrysanthemic acid." +5280389,Sterigmatocystin is an organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins. It has a role as a metabolite. +135398639,IMP(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IMP. +72715798,"A41030A is a cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol. It is a conjugate acid of an A41030A(1-)." +25913,1-pentadecene is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a mammalian metabolite. +134814703,Equisetin(1-) is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has a role as a quorum sensing inhibitor. It is a conjugate base of an equisetin. +10972,N-acetylglycine is an N-acylglycine where the acyl group is specified as acetyl. It has a role as a human metabolite. It is a N-acetyl-amino acid and a N-acylglycine. It is a conjugate acid of a N-acetylglycinate. +50994306,"Cornusalterin G is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and an ether." +135526609,"Entecavir hydrate is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It contains an entecavir (anhydrous)." +17198,"Acetosyringone is a member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug, a non-narcotic analgesic, a peripheral nervous system drug and a plant metabolite. It is a member of acetophenones, a dimethoxybenzene and a member of phenols." +249,"Betaine aldehyde is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse metabolite and a human metabolite." +91666324,Alginate is the ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3. It is a carbohydrate acid anion and an ionic polymer. It is a conjugate base of an alginic acid. +72385,Tergitol NP-9 is a tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4. It has a role as a nonionic surfactant and a contraceptive drug. +135885212,DY-681(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome. +442342,"Davidigenin is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', and 4' respectively. It has a role as an anti-allergic agent, an anti-asthmatic agent, an antioxidant and a metabolite. It is a polyphenol and a member of dihydrochalcones. It derives from a dihydrochalcone." +21158437,Leukotriene A4(1-) is the leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene A4. +12909789,"N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide is a hydrobromide salt prepared from N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)." +53465642,"Ajugaciliatin F is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an organic heterotricyclic compound, an acetate ester, a butenolide, an organochlorine compound and a tertiary alcohol." +8671,Pentacene is an acene that consists of five ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of pentacenes. +25188420,N-formylmaleamic acid is the N-formyl derivative of maleamic acid. It derives from a maleic acid. It is a conjugate acid of a N-formylmaleamate. +119236,Trichloroacetate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. It derives from an acetate. It is a conjugate base of a trichloroacetic acid. +246728,"3-octanone is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite and a biomarker. It derives from a hydride of an octane." +181670,2-aminophenyl hydrogen sulfate is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a substituted aniline. It derives from a 2-aminophenol. It is a conjugate acid of a 2-aminophenyl sulfate. +525,Malic acid is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a malate(2-) and a malate. +16740916,D-glucopyranuronate is a carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-glucopyranuronic acid. +90659133,(beta-Asp-Arg)n zwitterion is a zwitterion derived from (beta-Asp-Arg)n. Major microspecies at pH 7.3. It is a tautomer of a cyanophycin macromolecule. +12570,2-propylphenol is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite. +52952013,"1,3-diacetylvilasinin is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a member of furans, a pentacyclic triterpenoid, a secondary alcohol and a limonoid." +6992007,D-octopine dizwitterion is a D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine. +21142052,"(2S)-5-hydroxy-7-methoxy-6,8-dimethylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone." +5311066,"Desonide is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone." +44602442,Deacetyllaurenobiolide is a germacranolide derived from laurenobiolide by deacetylation. It has a role as an allergen and a metabolite. It derives from a laurenobiolide. +11871584,Tetrahydroalstonine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydroalstonine. The major microspecies at pH 7.3. It is a conjugate acid of a tetrahydroalstonine. +20849089,"Ursocholate is a cholanic acid anion that is the conjugate base of ursocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ursocholic acid." +25010768,"Tetrahomomethionine is a sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a tetrahomomethionine zwitterion." +442759,"2-hydroxychrysophanol is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. It derives from a chrysophanol." +129011102,"4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)." +54778,"Clomazone is a oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an oxazolidinone." +14282052,"2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol." +164642,"Trans-4-hydroxy-L-proline betaine is an amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline zwitterion." +5351619,"Ergothioneine is a L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a fungal metabolite, a plant metabolite, a xenobiotic metabolite and a chelator. It is an amino-acid betaine, a L-histidine derivative and a sulfur-containing amino acid. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form." +9843787,"(2S,3R)-glycopyrronium bromide is a glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2R,3S)-glycopyrronium bromide." +24768591,"Regorafenib hydrate is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib." +91860709,Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAcp-(1->4)]-beta-D-Galp is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have each been glycosylated by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GlcpNAc-(1->4)-D-Galp. +1547484,"Cinnarizine is a N-alkylpiperazine. It has a role as an antiemetic, a histamine antagonist, a calcium channel blocker, a muscarinic antagonist, an anti-allergic agent and a H1-receptor antagonist." +441489,"Hentriacontane-14,16-dione is a beta-diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups. It derives from a hydride of a hentriacontane." +15297619,1-O-(alpha-D-glucopyranosyl)-N-tetracosanylphytosphingosine is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-glucose. +129626818,"7-oxotaurolithocholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurolithocholic acid." +65554,"17,21-dihydroxy-5beta-pregnane-3,11,20-trione is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a 4,5-dihydrocortisone." +135398571,Tetrahydropteroyltri-L-glutamate(4-) is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a tetrahydropteroyltri-L-glutamic acid. +129011100,"4-methoxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxyestrone. It is a conjugate acid of a 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-)." +5462244,N-acetyl-D-muramic acid is the pyranose form of N-acetylmuramic acid. It derives from a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose. +45266600,"Choloyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a choloyl-CoA." +102571780,20-hydroxylipoxin A4(1-) is a lipoxin anion that is the conjugate base of 20-hydroxylipoxin A4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin A4(1-). It is a conjugate base of a 20-hydroxylipoxin A4. +92871,"16,17-didehydropregnenolone is a 3beta-hydroxy steroid that is pregnenolone with a double bond between positions 16 and 17. It is a 3beta-hydroxy steroid, a 20-oxo steroid and an enone. It derives from a pregnenolone." +6328,Iodomethane is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes. +5363137,"5,6-epoxyretinoic acid is a retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid. It has a role as an antineoplastic agent, a human xenobiotic metabolite, a rat metabolite and an EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It is a retinoid and an epoxide. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 5,6-epoxyretinoate." +5394,"Temozolomide is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has a role as an antineoplastic agent, a prodrug and an alkylating agent. It is an imidazotetrazine, a monocarboxylic acid amide and a triazene derivative." +15391342,2'-O-methylphaseollinisoflavan is a methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (-)-phaseollinisoflavan. +44593371,"Lysikokianoside 1 is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a secondary alcohol." +53232,"Lovastatin is a fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a polyketide, a statin (naturally occurring), a member of hexahydronaphthalenes, a delta-lactone and a fatty acid ester. It derives from a (S)-2-methylbutyric acid and a mevastatin." +10076166,N-carbobenzyloxy-glycylglycyl-L-arginine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-carbobenzyloxy-glycylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide. +10098804,"TMC-1D is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a cyclic ketone, an enol, a polyene antibiotic, a secondary alcohol, a tertiary alcohol, an enone, an enamide and a secondary carboxamide." +56598867,"Lobophytumin C is a diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a carbobicyclic compound." +368,"Sym-homospermidine is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+)." +70678584,Dermatan anion is a carbohydrate acid derivative anion obtained from dermatan by deprotonation of the carboxylic acid groups of the repeating units; the major species at pH 7.3. It is a conjugate base of a dermatan. +44147549,"2-hydroxy-5-methyl-cis,cis-muconic semialdehyde is a muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid." +119058164,S-butyryl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a S-butyryl-4'-phosphopantetheine(2-). +25074470,"Triptorelin is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone. It has a role as a gonadotropin releasing hormone agonist, an antineoplastic agent and a contraceptive drug." +45266565,Crotonoyl-CoA(4-) is tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a crotonoyl-CoA. +24970669,4-CDP-2-C-methyl-D-erythritol(2-) is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol. +6224,Sodium citrate is the trisodium salt of citric acid. It has a role as a flavouring agent and an anticoagulant. It contains a citrate(3-). +90659889,"2,6-dimethylheptanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,6-dimethylheptanoyl-CoA; major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2,6-dimethylheptanoyl-CoA." +10951899,Bistratamide J is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. +56679786,"Egonolpropanoate is a fatty acid ester obtained by the formal condensation of egonol with propionic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from a propionic acid and an egonol. It derives from a hydride of a 1-benzofuran." +610479,"Tolfenamic acid is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an aminobenzoic acid, an organochlorine compound and a secondary amino compound. It derives from an anthranilic acid." +119058134,"[6)-[alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1." +134692112,S-methylthio glutathione(1-) is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methylthio glutathione. The major microspecies at pH 7.3. It derives from a glutathionate(1-). +46173793,"DTDP-alpha-D-mycaminose is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-alpha-D-mycaminose(1-)." +21600402,Glucotropeolin(1-) is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is a conjugate base of a glucotropeolin. +86289698,"Ascr#27 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,15R)-15-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a (2E,15R)-15-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an ascr#27(1-)." +2227970,"R24 is a member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a 3-chloro-4-methylphenyl group. It has been found to stimulate the immune defences of the nematode Caenorhabditis elegans, so affording protection from bacterial infection. It has a role as an immunomodulator. It is a member of quinazolines, a primary amino compound, a secondary amino compound, a substituted aniline and a member of monochlorobenzenes." +90658453,2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-octadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:0. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine. +2793719,"5-formyl-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a furoic acid, an arenecarbaldehyde and an aldehydic acid. It is a conjugate acid of a 5-formyl-2-furoate." +91731,"Fluazinam is a member of the class of aminopyridines that is 2-amino-5-(trifluoromethyl)pyridine in which one of the amino hydrogens is replaced by a 3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl group. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a C-nitro compound, a chloropyridine, an aminopyridine, a secondary amino compound, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes." +119058150,"(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid." +72551470,"(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA." +24779063,"1,2-di-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:2 in which the acyl group specified at positions 1 and 2 is (11Z)-eicosenoyl respectively. It derives from an (11Z)-icos-11-enoic acid." +80220,1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine. +11717001,"GDC-0879 is a member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively. It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of pyridines, a member of indanes, a ketoxime and a primary alcohol." +11954205,Glycochenodeoxycholic acid 7-sulfate is a sulfooxy steroid. It derives from a cholic acid. It is a conjugate acid of a glycochenodeoxycholate 7-sulfate(2-) and a glycochenodeoxycholic acid sulfate anion. +5732,"Zolpidem is an imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position. It has a role as a central nervous system depressant, a GABA agonist and a sedative." +72815,"2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone." +546304,N-isovalerylglycine is an N-acylglycine in which the acyl group is specified as isovaleryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isovalerylglycinate. +14037349,"(+)-alpha-barbatene is a carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is a sesquiterpene and a carbotricyclic compound." +53356754,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/24:0)." +440863,Propanoyl-AMP is a purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with propionic acid. It has a role as a mouse metabolite. It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate acid of a propanoyl-AMP(1-). +7462,Alpha-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene. +9543250,Urea-1-carboxylate is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a urea-1-carboxylic acid. +71728382,"1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 36:1 that is the conjugate base of 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine." +6441567,Tiglylglycine is an N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group. It has a role as a metabolite. It derives from a glycine. +45266825,"Beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap is a branched amino pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end." +122164844,"20-oxoleukotriene E4 is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and an aldehyde. It derives from a leukotriene E4. It is a conjugate acid of a 20-oxoleukotriene E4(1-)." +5152,"2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine." +90658133,Cis-3-octenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-3-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a cis-3-octenoyl-CoA(4-). +5146,Salicyl alcohol is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It derives from a phenol and a benzyl alcohol. +60606,"Clopidogrel is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thienopyridine, a member of monochlorobenzenes and a methyl ester. It derives from a ticlopidine." +135874854,"Tetrahydromonapterin is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins." +135423438,"Nintedanib is a member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a vascular endothelial growth factor receptor antagonist, a fibroblast growth factor receptor antagonist and an angiogenesis inhibitor. It is an aromatic ester, a methyl ester, a member of oxindoles, an enamine, an aromatic amine, an aromatic amide and a N-alkylpiperazine. It is a conjugate base of a nintedanib(1+)." +70697994,"Brugunin A is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an organic heterotricyclic compound, an oxacycle, a dimethoxybenzene and a member of phenols." +5289145,"1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (11Z)-octadec-9-enoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid." +25127,"Parbenate is a benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. It is a benzoate ester, a tertiary amino compound and an ethyl ester." +91819842,4-methylpent-2-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 4-methylpent-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-methylpent-2-enoyl-CoA. +13539,"2-hydroxypropyl methacrylate is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has a role as a polymerisation monomer. It derives from a propane-1,2-diol and a methacrylic acid." +101543,3'-UMP is a pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite. It is a pyrimidine ribonucleoside 3'-monophosphate and a uridine phosphate. It is a conjugate acid of a 3'-UMP(2-). +24798717,"2-hydroxy-3-methylhexadecanoic acid is a branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3. It is a long-chain fatty acid, a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a hexadecanoic acid." +24586,Nickel sulfate is a metal sulfate having nickel(2+) as the metal ion. It has a role as an allergen. It contains a nickel(2+). +17513,"Acadesine is a 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has a role as a platelet aggregation inhibitor and an antineoplastic agent. It is an aminoimidazole, a nucleoside analogue and a 1-ribosylimidazolecarboxamide." +5281245,"Lycoxanthin is a carotenol that is carotenol psi,psi-carotene substituted by a hydroxy group. It derives from a hydride of a lycopene." +439745,"3-oxohexobarbital is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5." +3010410,5-fluorocytidine 5'-monophosphate(2-) is a 5-fluorocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. +121225551,"(R)-demethyl-4-deoxygadusol is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a member of cyclohexenones, an enone and a tetrol. It is a conjugate acid of a (R)-demethyl-4-deoxygadusol(1-). It derives from a hydride of an alicyclic compound." +185893,"Dotriacontanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a dotriacontane." +3565,"Harmalol is a harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an algal metabolite. It derives from a hydride of a harman." +21577087,"23,24-dihydrocucurbitacin E is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin and a tertiary alpha-hydroxy ketone." +177995,"Hydramacrophyllol A is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (S)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a gamma-lactone, an isobenzofuranone, a member of phenols and a secondary alcohol." +3333,"Felodipine is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a dihydropyridine, a dichlorobenzene, an ethyl ester and a methyl ester." +4883,"Practolol is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It is a propanolamine, a member of ethanolamines, a secondary alcohol, a member of acetamides and a secondary amino compound." +51042207,Plakortolide Q is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound. +11197,"Tetracosanoic acid is a C24 straight-chain saturated fatty acid. It has a role as a volatile oil component, a plant metabolite, a human metabolite and a Daphnia tenebrosa metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetracosanoate." +101575888,"5-hydroxyvomicine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a hemiaminal." +46937142,"S-palmitoyl-L-cysteine is a palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is a palmitoyl-L-cysteine, a S-palmitoyl amino acid and a S-(long-chain fatty acyl)-L-cysteine." +5282032,"10-deoxymethymycin is a macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has a role as a metabolite. It is a glycoside, a macrolide antibiotic and a monosaccharide derivative. It derives from a 10-deoxymethynolide. It is a conjugate base of a 10-deoxymethymycin(1+)." +35021040,"Prostaglandin A3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin A3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin A3." +9546798,"1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion." +102256096,"Methyl 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate is methyl ester of 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate, an octanoic acid, which is terminally substituted by [3]-ladderane, a structure consisting out of three fused butane rings and one fused hexane ring. Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl octanoate." +20439360,"1-iminohexane-2,3,4,5-tetrol is a tetrol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4 and 5. It is a tetrol and an aldimine. It derives from a hydride of a hexane." +70680329,"Alpha-KDN-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide." +11115853,Cyclosporin A metabolite M21 is a cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. It has a role as a drug metabolite. +71581050,UDP-alpha-D-apiose(2-) is a UDP-D-apiose(2-) in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate base of an UDP-alpha-D-apiose. +86289681,"N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a tetradecanoic acid. It is a conjugate acid of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)." +91856538,"Alpha-L-Fucp-(1->3)-[beta-D-Galp6S-(1->4)-beta-D-GlcpNAc 6S-(1->3)-beta-D-Galp-(1->4)]-D-Glc-OH 2NAc 6S is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate, an amino pentasaccharide and a member of acetamides." +23426095,"10,13-dimethyltetradecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a methyl substituent at positions 10 and 13. It is a marine metabolite isolated from the Caribbean Sponges Calyx podatypa and Agelas dispar. It has a role as an animal metabolite and a marine metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid." +18634901,"4-methylumbelliferyl alpha-L-arabinoside is an alpha-L-arabinopyranoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside, a member of coumarins and a monosaccharide derivative. It derives from a 4-methylumbelliferone." +86290059,"N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-selenocysteine residues. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-)." +25206503,Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is an amino trisaccharide and a galactosamine oligosaccharide. +3083543,"5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-amine. It is an aromatic amide, a member of pyrazoles, an organochlorine compound and a member of 1-benzofurans." +11355722,Indole-3-carbonyl nitrile is a member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of indoles. +92136104,(Z)-N-hydroxy-11-methyldodec-2-enamide is a hydroxamic acid resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the nitrogen of hydroxylamine. +57404370,"(3E,7E)-dolabella-3,7-dien-18-ol is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has a role as a plant metabolite. It is a diterpenoid, a tertiary alcohol and a carbobicyclic compound." +44581669,"2,3-dihydro-3beta-O-sulfate withaferin A is a withanolide that is 2,3-dihydrowithaferin A substituted by a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a steroid sulfate, a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A." +25061460,Beta-D-GlcpNAc-(1->3)-beta-D-Galp is an amino disaccharide comprising N-acetyl-beta-D-glucosamine linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. +49852446,AcTyr(5'P->O)UpO(CH2)6NH2 is an L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage. It is a uridine bisphosphate and a L-tyrosine derivative. +145944424,"Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-beta-D-GlcN-O[CH2]6SH is a linear pentasaccharide derivative consisting of four alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative." +12332,Hexanamide is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It derives from a hexanoic acid. +86289913,"15(R)-HPETE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 15(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HPETE. It is an enantiomer of a 15(S)-HPETE(1-)." +6918732,"(4S)-4-hydroxy-L-isoleucine is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion." +56834069,(+-)-chartaceone C is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-2-en-1-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as a plant metabolite and an antiviral agent. It is a dihydroxyflavanone and a dicarboxylic acid. +94169,Isomaltitol is a glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. It is an O-acyl carbohydrate and a glycosyl alditol. It derives from a beta-D-glucose and a D-glucitol. +61240,"1-methyl-2-acetylpyrrole is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone." +11727234,"Kermesic acid is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices. It has a role as an animal metabolite and a dye. It is a tetrahydroxyanthraquinone and a monocarboxylic acid. It is a conjugate acid of a kermesate." +146170799,"6-[(1,5-dideoxy-D-ribityl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (1,5-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil." +44223978,"3'-L-alanyl-AMP is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a L-alanyl ester, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +5497103,1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 34:1 and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It derives from a hexadecanoic acid and an oleic acid. +46878544,"(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) is tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA." +1076647,N-benzoyl-L-phenylalanine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide. +53356750,"Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0) is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-)." +16189154,"Dafadine C is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a difluorobenzene." +118987310,N-tricosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid. +11101442,"25-hydroxycholest-4-en-3-one is a cholestanoid that is cholest-4-en-3-one which carries a hydroxy group at position 25. It has a role as a bacterial metabolite. It is a 3-oxo-Delta(4) steroid, a cholestanoid and a 25-hydroxy steroid. It derives from a cholest-4-en-3-one." +49852333,Fe4S2O2 iron-sulfur-oxygen cluster is a hybrid iron-sulfur-oxygen cluster in which four iron atoms are linked by two sulfur and two oxygen bridging ligands It has a role as a cofactor. +91826546,Neutral red(1+) is an organic cation obtained by protonation of neutral red free base. It is a conjugate acid of a neutral red base. +5364645,"(3E)-2,6-dimethyloct-3-ene is an alkene that is (3E)-oct-3-ene substituted by methyl groups at positions 2 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite." +91828281,"(25R)-3beta-hydroxycholest-5-en-7-one-26-al is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +70697742,"5,5'-dibutoxy-2,2'-bifuran is a ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of furans, a ring assembly and an ether." +91853124,Alpha-D-Glcp-(1->4)-D-Galp is a glycosylgalactose consisting of alpha-D-glucopyranose and D-galactopyranose joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a D-galactose. +71435294,4-nitrobenzyl hydrogen ethylphosphonate is a C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound and a phosphonic ester. +10096911,"3'-(3-methyl-2-butenyl)-4'-O-beta-D-glucopyranosyl-4,2'-dihydroxychalcone is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 4 and 2', a prenyl group at position 3' and a beta-D-glucopyranosyloxy group at position 4'. Isolated from the stem barks of Maclura tinctoria, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of chalcones, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone." +10260031,Cangrelor tetrasodium is an organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It contains a cangrelor(4-). +24796787,(8-methylnonyl)sulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (8-methylnonyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an (8-methylnonyl)sulfamate. +4940,"Propiomazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 2-(dimethylamino)propyl group at nitrogen atom and a propanoyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a muscarinic antagonist, a histamine antagonist and a sedative. It is a member of phenothiazines, an aromatic ketone and a tertiary amino compound. It derives from a hydride of a 10H-phenothiazine." +9543776,"1-oleoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-icosa-8,11,14-trienoic acid." +5284291,"3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic acid is a C27 bile acid that is 5beta-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3alpha and 7beta. It has a role as a metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a dihydroxy monocarboxylic acid, a bile acid, a 7beta-hydroxy steroid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a 5beta-cholestane." +53468692,"(+)-(7S)-7-O-methylsydonic acid is a sesquiterpenoid that is the 7-O-methyl derivative of (+)-(7S)-sydonic acid. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a monohydroxybenzoic acid, a sesquiterpenoid and an ether. It derives from a (+)-(7S)-sydonic acid." +86289625,"(9Z,12Z)-pentadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-pentadecadienoyl-CoA." +86289644,1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a lysophosphatidylinositol 18:1(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is a lysophosphatidylinositol 18:1(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol. +52921902,"11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a (6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl group. It has a role as a human xenobiotic metabolite. It is a glutathione conjugate and a fatty acid derivative. It is a conjugate acid of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-)." +3033053,"Dezocine is (7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. It has a role as an opioid analgesic. It is a member of phenols and a primary amino compound." +10927,Butanamide is a monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. It is a primary fatty amide and a member of butanamides. +5367744,"3-hexen-2-one is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has a role as a plant metabolite. It is an enone, a methyl ketone and a volatile organic compound." +22137,"4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid carrying additional hydroxy and (2-methoxyphenyl)diazenyl substituents at positions 4 and 3 respectively. The sodium salt is the biological stain 'acid red 4'. It is a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols and an aromatic ether. It is a conjugate acid of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate." +25245832,"Colneleate is an oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group. It is an oxa fatty acid anion, a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colneleic acid." +56663000,"(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5',5''-hexamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a primary alcohol, a secondary alcohol and a furofuran." +70788959,"F-9775A is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 4 and 7, and by methyl groups at the 2, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound." +122391296,"(4aR,10bS)-noroxomaritidine is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, a bridged compound, a cyclic ketone, an enone, an isoquinoline alkaloid, a member of phenols, a tertiary amino compound and an organic heterotetracyclic compound. It is a conjugate base of a (4aR,10bS)-noroxomaritidine(1+). It is an enantiomer of a (4aS,10bR)-noroxomaritidine." +102515460,"3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid." +86289122,6-deoxy-6-sulfo-D-fructofuranose 1-phosphate is a carbohydrate sulfonate that is D-fructofuranose-1-phosphate in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It is a carbohydrate sulfonate and a carbohydrate phosphate. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-). +71768141,Devancoaminyl vancomycin zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is a tautomer of a devancoaminyl vancomycin. +91861913,Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-Manp is an amino trisaccharide that is beta-D-GlcpNAc-(1->6)-alpha-D-Manp in which the acetamidoglucopyranosyl moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc. +5460939,D-histidinate(2-) is the D-enantiomer of histidinate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinate(1-). It is an enantiomer of a L-histidinate(2-). +70678959,"Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear heptasaccharide. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide." +5366669,"N,O-bis(trimethylsilyl)trifluoroacetamide is a silyl ether that is the N,O-bis(trimethylsilyl) derivative of trifluoroacetamide. N,O-bis(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a silyl ether, an organofluorine compound and a N-silyl compound. It derives from a trifluoroacetic acid." +9548623,Glucoconringiin(1-) is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. It derives from an isobutylglucosinolate. It is a conjugate base of a glucoconringiin. +14926651,1-hydroxy-3-methoxyacetone is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. It derives from a dihydroxyacetone and an acetone. +138756151,"Pyrimidine-2,4-dicarbothioic O-acid is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is a monothiocarboxylic acid and a member of pyrimidines." +21607152,Globostellatate B(1-) is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid B. It is a conjugate base of a globostellatic acid B. +44123557,"(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one is a tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is a tetrahydrofuranone, a diol and a secondary alpha-hydroxy ketone." +54675865,1-hydroxy-2-naphthoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-hydroxy-2-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1-hydroxy-2-naphthoic acid. +78432242,3-methylhistidine zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3-methylhistidine. +70269,"6-azathymine is a nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has a role as a Mycoplasma genitalium metabolite and an EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor. It is a cyclic ketone, a member of 1,2,4-triazines and a nucleobase analogue." +90357047,"(S)-fluindapyr is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (R)-fluindapyr." +119058177,S-choloyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid. It has a role as a mouse metabolite. It derives from a cholic acid. It is a conjugate acid of a S-choloyl-4'-phosphopantetheine(2-). +71581141,"(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-)." +86289351,"8-epi-prostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 8-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of an 8-epi-prostaglandin F2alpha." +50986185,"(+)-cubenene is a sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer). It is a sesquiterpene and a carbobicyclic compound." +15965,"Picloram is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has a role as a herbicide and a synthetic auxin. It is an aminopyridine, a pyridinemonocarboxylic acid, a chloropyridine and an organochlorine pesticide. It derives from a picolinic acid." +10627032,"Orbiculin A is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound." +11495,"3,4-dichlorophenoxyacetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has a role as a phenoxy herbicide." +21123007,D-glucose 6-sulfate(1-) is conjugate base of D-glucose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucose 6-sulfate. +56658413,"Rubiarbonol G is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent, an antimicrobial agent and a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester and a triol." +97176,"Canthin-6-one is an indole alkaloid that is 6H-indolo[3,2,1-de][1,5]naphthyridine substituted by an oxo group at position 6. It has a role as a metabolite and an antimycobacterial drug. It is an indole alkaloid, an organic heterotetracyclic compound and an enone." +3477612,Bromohydrin pyrophosphate is an alkyl diphosphate having bromohydrin as the alkyl group. It has a role as a phosphoantigen. It is an alkyl diphosphate and an organobromine compound. +11425005,"Onosmin A is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid." +123826,N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is a N(4)-glycosyl-L-asparagine and a glucosaminylamine. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion. +2082,"Albendazole is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an aryl sulfide and a member of benzimidazoles." +40510980,Octadecanedioate is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of octadecanedioic acid. It is a conjugate base of an octadecanedioic acid. +5282997,3-oxopalmitic acid is an oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexadecanoic acid. +71731823,"Lorlatinib is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether, a nitrile, a member of benzamides, an azamacrocycle, an aminopyridine, a cyclic ether and an organic heterotetracyclic compound." +3736,"Iopromide is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol." +445691,"L-glutamine amide is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is an amino acid amide, a L-glutamine derivative and a dicarboxylic acid diamide." +5460671,"L-pyrrolysine is a N(6)-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N(6)-acyl group. It is a proteinogenic amino acid, a N(6)-acyl-L-lysine and a pyrrolysine. It is a conjugate base of a L-pyrrolysinium. It is a tautomer of a L-pyrrolysine zwitterion." +86289406,Norsolorinic acid anthrone(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of norsolorinic acid anthrone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a norsolorinic acid anthrone. +2968,"Decamethonium is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane." +23640048,"HP_dp04_0001 is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate." +3338044,4-amino-1-methyl-3-propylpyrazole-5-carboxamide is a multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil. It is a member of pyrazoles and a monocarboxylic acid amide. +439284,Alpha-D-glucose 6-phosphate is a D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has a role as a mouse metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 6-phosphate(2-). +5280541,"Trans-hexadec-2-enal is a hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is a trans-2,3-unsaturated fatty aldehyde, a n-alk-2-enal and a hexadecenal." +52925988,1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-). +440321,"N-acetyl-LL-2,6-diaminopimelic acid is an amino dicarboxylic acid. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-acetyl-LL-2,6-diaminopimelate(1-) and a N-acetyl-LL-2,6-diaminopimelate(2-)." +91859286,"Beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-D-GlcpNAc is an aminotrisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by a beta-D-galactopyranosyl group and a beta-D-glucopyranosyl group, respectively. It is an amino sugar, an amino trisaccharide, a member of acetamides, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-Glcp-(1->6)-D-GlcpNAc." +49852378,Streptothricin D acid is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is a conjugate base of a streptothricin D acid (pH 7.3). +673160,"Ethyl vanillin isobutyrate is a member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has a role as a flavouring agent. It is an aromatic ether, a member of benzaldehydes and a carboxylic ester." +2526,Glycerol 2-phosphate is a glycerol monophosphate having the phosphate group at the 2-position. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a glycerol 2-phosphate(2-). +154269,Terephthalate(2-) is a phthalate that is the dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. It is a conjugate base of a terephthalate(1-). +443993,N-acetyl-L-2-aminoadipic acid 6-phosphate is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. It derives from a L-2-aminoadipic acid. It is a conjugate acid of a N-acetyl-L-2-aminoadipate 6-phosphate(3-). +53478060,"1-[(11Z)-octadecenoyl]-2-hexadecanoyl-sn-glycerol is a diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. It is a diacylglycerol 34:1 and a 1,2-diacyl-sn-glycerol. It derives from a cis-vaccenic acid and a hexadecanoic acid." +20414,"2,2,4,4,6,8,8-heptamethylnonane is a branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8." +71581224,N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +122198280,"Leukotriene C3 is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a glutathione derivative and an organic sulfide. It is a conjugate acid of a leukotriene C3(2-)." +9576787,"Triacsin C is a nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has a role as an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor, a vasodilator agent, an apoptosis inhibitor, a bacterial metabolite, an EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor and an antimalarial. It is a nitroso compound, an olefinic compound and a hydrazone." +6442658,"Meso-zeaxanthin is a carotenol that is beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3' (the 3R,3'S-diastereomer). It is rarely found in diet and is believed to be formed at the macula by metabolic transformations of ingested carotenoids. It has a role as an antioxidant, a marine metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It derives from a hydride of a beta-carotene." +24778855,"1-octadecanoyl-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from an octadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid." +86289140,"Gypenoside LXXV is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +7098638,"S-methyl-L-methionine zwitterion is a sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-methyl-L-methionine." +86289173,"(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid." +88881,"Chrysin 5,7-dimethyl ether is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of chrysin. It has a role as a plant metabolite. It derives from a chrysin." +54746220,Olivetolate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is a conjugate base of an olivetolic acid. +70678909,"17alpha(H),21beta(H)-bishomohopanol is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group and in which the stereochemistry at C-17 is inverted to 17alphaH. It is a pentacyclic triterpenoid and a primary alcohol." +6971252,L-alpha-aminobutyrate zwitterion is an L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-alpha-aminobutyric acid. +123802,N-glycoloyl-beta-neuraminic acid is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has a role as a mammalian metabolite and an antigen. +5288393,D-glucarate(2-) is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a D-glucarate(1-). +6337622,"Tin-119 atom is the stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2." +135411330,"Quininib is a styrylquinoline that is trans-2-styrylquinoline in which the the phenyl group has been substituted at position 2 by a hydroxy group. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 It has a role as an angiogenesis inhibitor. It is a styrylquinoline and a member of phenols. It derives from a trans-2-styrylquinoline. It is a conjugate base of a quininib(1+)." +135398611,"(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-) is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate. It is a tautomer of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-)." +32739,"Chlormephos is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor." +71627210,1-heptadecanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphate. +71464608,"Arg-Lys-Cys-Gly is a tetrapeptide composed of L-arginine, L-lysine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-lysine, a L-cysteine and a glycine." +71300448,Gadoterate is a tetracarboxylic acid anion that is the conjugate base of gadoteric acid. It is a conjugate base of a gadoteric acid. +5706673,L-beta-homomethionine is a beta-amino acid that is (3R)-3-aminopentanoic acid in which one of the terminal methyl hydrogens has been replaced by a methylsulfanyl group. It has a role as a Brassica napus metabolite. It is a beta-amino acid and a methyl sulfide. +57339299,"(R)-tetraprenyl-beta-curcumene is a sesquarterpene that is 1,4-cyclohexadiene bearing a methyl substituent at position 1 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 4. It is a cyclohexadiene and a sesquarterpene." +12124,"Metacetamol is a derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug. It has a role as a non-narcotic analgesic. It is a member of acetamides and a member of phenols." +91666429,"N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine." +92775,"Butin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a protective agent and a metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones." +73672,"Isoxaben is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides." +145944429,N-oleoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; major species at pH 7.3. It is a conjugate base of a N-oleoyltaurine. +25244770,Alpha-D-glucosamine 6-phosphate(1-) is a 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate in which the anomeric centre has alpha-configuration. It is a conjugate base of an alpha-D-glucosamine 6-phosphate. +70789062,N-octacosanoylphytosphingosine is a phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylphytosphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. +122903,"Dehydroacetic acid is a pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a pyran-2,4-dione and a ketone." +11089,"Trimellitic anhydride is a 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has a role as an epitope, an allergen and a hapten. It is a cyclic dicarboxylic anhydride, a dioxo monocarboxylic acid and a member of 2-benzofurans. It derives from a phthalic anhydride and a trimellitic acid." +45480603,"Cilastatin sodium is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has a role as a protease inhibitor and an EC 3.4.13.19 (membrane dipeptidase) inhibitor. It contains a cilastatin(1-)." +6857362,L-fuculose is a a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen. It has a role as a human metabolite and an Escherichia coli metabolite. +160597,"(-)-annonaine is an aporphine alkaloid that exhibits anti-cancer, trypanocidal and antiplasmodial activites. It has a role as an antineoplastic agent, a trypanocidal drug and an antiplasmodial drug. It is an oxacycle, an organic heteropentacyclic compound and an aporphine alkaloid. It derives from a hydride of an aporphine." +6602303,Omega-[(methylsulfinyl)alkyl]glucosinolic acid is an alkylglucosinolic acid in which the alkyl substituent can be any omega-(methylsulfanyl)alkyl group. It is an alkylglucosinolic acid and a sulfoxide. It is a conjugate acid of an omega-[(methylsulfinyl)alkyl]glucosinolate. +86289426,Isoliquiritigenin(1-) is a phenolate anion obtained by deprotonation of the hydroxy group located at the position ortho to the carbonyl group of isoliquiritigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an isoliquiritigenin. +6253,"Cytarabine is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It derives from a cytosine." +440654,Lactose 6'-phosphate is a lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. It has a role as a mouse metabolite. It derives from a lactose. It is a conjugate acid of a lactose 6-phosphate(2-). +134716597,"C80 mycolic acid is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a (1R,18Z,33Z)-1-hydroxytetrapentaconta-18,33-dien-1-yl group. (The term C80 refers to the average tail length of a reported naturally occurring range of 72-86 carbon atoms.)" +119058184,"20-HETrE is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 20 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 20-HETrE(1-)." +86289701,Ascr#30 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (16R)-16-hydroxymargaric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (16R)-16-hydroxymargaric acid. It is a conjugate acid of an ascr#30(1-). +86290195,"9-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a conjugate base of a 9-PAHSA." +132282475,"Oscr#30(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#30, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#30." +124202364,"11,12-dihydro-12-oxoleukotriene C4(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-12-oxoleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-12-oxoleukotriene C4." +49852344,Poly-ADP-D-ribose is a biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds. Branching may also occur. It is a biomacromolecule and a polysaccharide derivative. It contains an ADP-D-ribose. +12447,"Rosanilin is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the major constituents of Basic fuchsin, together with pararosanilin, magenta II and new fuchsin. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It contains a rosanilin(1+)." +90659793,Beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0) is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +25201795,5-epi-valiolone is a member of the class of cyclitols that is valiolone in which the stererocentre at position 5 has been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone. +89377,"9,10-dihydroxyoctadecanoic acid is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 9,10-dihydroxystearate." +46878473,"1,4-dihydroxy-2-naphthoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 1,4-dihydroxy-2-naphthoyl-CoA." +10114,"Glycyrrhetinic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane." +6992089,L-asparagine zwitterion is zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-asparagine. +4660280,4-methyl-5-nitrocatechol is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5. It has a role as a bacterial xenobiotic metabolite. It is a member of catechols and a nitrotoluene. +71464617,"Asn-Trp-Asp-Ser is a tetrapeptide composed of L-asparagine, L-tryptophan, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-aspartic acid and a L-serine." +4612,"{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively. It is a member of quinolines, a C-nitro compound, a secondary amino compound and an aromatic primary alcohol." +135567472,"1-O-(4-O-benzyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-benzyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +5282943,"(9E)-12-hydroxyoctadec-9-enoic acid is a hydroxy fatty acid that is (9E)-octadec-9-enoic (elaidic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-hydroxyoctadec-9-enoate." +121232644,1-cyano-8-(methylsulfinyl)heptane is a member of the class of aliphatic nitriles that is octanenitrile in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide. +19009098,"Propionylglycinate is a monocarboxylic acid anion that is the conjugate base of propionylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a propionylglycine." +11722594,"All-cis-8,11,14,17-icosatetraenoic acid is an icosatetraenoic acid having four cis double bonds at positions 8, 11, 14 and 17. It has a role as a fungal metabolite. It is an icosatetraenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-8,11,14,17-icosatetraenoate." +17112,"Glyphosine is a tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has a role as a plant growth retardant. It is a glycine derivative, a member of phosphonic acids and a tertiary amino compound." +13726064,"10,11-trans-dihydroxy-10,11-dihydrocarbamazepine is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide substituted by hydroxy groups at positions 10 and 11. It is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of ureas, a diol and a dibenzoazepine." +71627301,"Aclacinomycin N(1+) is an anthracycline cation that is the conjugate acid of aclacinomycin N, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin N and an aclacinomycin N zwitterion." +91850393,"Delta(4)-beta-D-GlcpA2S-(1->3)-D-GalpNAc6S is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative. It is an oligosaccharide sulfate, an amino disaccharide, a monocarboxylic acid, a member of acetamides and an enol." +10796739,"4-aminopyridine-3-methanol is an aminopyridine that is 4-aminopyridine which is substituted by a hydroxymethyl group at position 3. It is a potassium channel blocker which restores axonal conduction after spinal cord injury. It has a role as a potassium channel blocker. It is an aminopyridine, an aromatic amine and an aromatic primary alcohol. It derives from a 4-aminopyridine." +5312839,"(13Z)-8-hydroxyoctadecene-9,11-diynoic acid is an octadecenediynoic acid that is stearic acid with a cis double bond at position 13, two triple bonds at positions 9 and 11, and a hydroxy group at C-8. It has a role as a metabolite. It is an octadecenediynoic acid and a hydroxy fatty acid. It derives from an octadecanoic acid." +91858310,"2-acetamido-2-deoxy-3-O-(beta-D-Galp6S)-D-galactitol is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate." +5943,Tetrachloromethane is a chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. It has a role as a refrigerant and a hepatotoxic agent. It is a chlorocarbon and a member of chloromethanes. +23642849,"Variecolorquinone B is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ester, a member of phenols, a methyl ester and a member of 1,4-benzoquinones." +6957673,"Bentiromide is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has a role as a diagnostic agent, an indicator and a reagent." +94741,Hentriacontan-16-one is a dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has a role as a metabolite and an anticonvulsant. It derives from a hydride of a hentriacontane. +24778898,"1-[(11Z)-octadecenoyl]-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and a cis-vaccenic acid." +101164969,S-[(2-phenylethyl)carbamothioyl]glutathione is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a (2-phenylethyl)carbamothioyl group. It is a glutathione conjugate and a dithiocarbamic ester. It derives from a phenethyl isothiocyanate. It is a conjugate acid of a S-[(2-phenylethyl)carbamothioyl]glutathione(1-). +56928005,"Symphytine oxide is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a but-2-enoate ester and a tertiary amine oxide. It derives from a symphytine." +24779030,1-icosanoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 where the acyl substituents at positions 1 and 2 are icosanoyl and palmitoyl respectively. It is a phosphatidylcholine 36:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a 1-icosanoyl-sn-glycero-3-phosphocholine and an icosanoic acid. +11192029,"Chaetoglobosin R is a cytochalasan alkaloid found in Chaetomium globosum.( Compound class : cytochalasan alkaloid) It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone." +10659145,"2'-deoxymeranzin hydrate is a member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a tertiary alcohol." +4973,Heme b is a metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron. It is the most abundant of the heme compounds. It is a heme and a metalloprotoporphyrin. +5460209,Gibberellin A19 is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-). +49787007,Slaframine is an indolizidine alkaloid that is octahydroindolizine substituted by an amino group at position 6 and an acetyloxy group at position 1. It has a role as a metabolite and a mycotoxin. It is an indolizidine alkaloid and an acetate ester. +5326637,"1,8-dihydroxy-4-nitroxanthen-9-one is a member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. It has a role as a protein kinase inhibitor. It is a member of xanthones, a polyphenol and a C-nitro compound." +126456499,17alpha-estradiol 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 17-O-(beta-D-glucuronide). +53355898,"Chaetoviridin H is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol." +9228,"1,3-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles." +70679131,N-icosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +71627175,"AOPE is a dialkylglycerophosphoethanolamine in which the amino group of 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine (DHPE) carries an (aminooxy)acetyl functionality. It has a role as a microarray analysis reagent. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine." +11039295,"Capsanthin 5,6-epoxide is a epoxycarotenol that is capsanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It is a carotenone and an epoxycarotenol. It derives from a capsanthin." +70679134,N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +11686,Dimethylmalonic acid is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor. +25203640,Glyphosate(2-) is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is a conjugate base of a glyphosate and a glyphosate(1-). +7311726,Sarcosine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is a tautomer of a sarcosine. +24779336,1-octadecyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:0 in which the acyl groups specified at positions 1 and 2 are octadecyl and docosanoyl respectively. It is a phosphatidylcholine O-40:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid. +9884534,Beta-D-Galp-(1->3)-D-Gal-OH is a glycosyl alditol resulting from the formal condensation of beta-D-galactopyranose with the hydroxy group at position 3 of galactitol. It is a beta-D-galactoside and a glycosyl alditol. It derives from a galactitol. +57398931,"3beta-acetoxy-15alpha,22-dihydroxyhopane is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol, an acetate ester and a pentacyclic triterpenoid." +193686,"Stepharine is an isoquinoline alkaloid with formula C18H19NO3 that is isolated from several species of Stephania. It has a role as a plant metabolite. It is an aromatic ether, a secondary amino compound, an azaspiro compound, an enone, an isoquinoline alkaloid and an organic heterotetracyclic compound." +5460800,4-hydroxy-L-glutamate(1-) is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid It derives from a L-glutamate(1-). It is a conjugate base of a 4-hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(2-). +86289160,"(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate is a tetracosapentaenoate that is the conjugate base of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid." +56833859,"Bruceolline K is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, a monosaccharide derivative, a beta-D-glucoside and an organic heterotricyclic compound." +135511711,"(Sp)-8-Br-cGMPS is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoguanine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, an organobromine compound and a member of purines. It derives from a 3',5'-cyclic GMP." +51683,"Swainsonine is an indolizidine alkaloid isolated from the plant Swainsona canescens with three hydroxy substituents at positions 1, 2 and 8. It has a role as an antineoplastic agent, an immunological adjuvant, an EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor and a plant metabolite." +5460307,"Fumarate(2-) is a C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) It has a role as a metabolite, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a butenedioate and a C4-dicarboxylate. It is a conjugate base of a fumarate(1-)." +2723949,Thioacetamide is a thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur. It has a role as a hepatotoxic agent. It derives from an acetamide. +11966136,5-hydroxypentanoyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid. It derives from a pentanoyl-CoA and a 5-hydroxypentanoic acid. It is a conjugate acid of a 5-hydroxypentanoyl-CoA(4-). +86583372,"5'-CGAAAGUCCGAUCGGCGUAAUGUCA-3' RNA fragment is an RNA fragment comprised of six cytidine, seven guanosine, seven adenosine and five uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-A-A-A-G-U-C-C-G-A-U-C-G-G-C-G-U-A-A-U-G-U-C-A. It has a role as an epitope." +2179,"Amsacrine is a sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a sulfonamide, a member of acridines and an aromatic ether." +3414,Phosphonatoformate is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-). +197559,"1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane is a fluoroalkane that is hexadecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It has a role as a nonionic surfactant. It is a fluorohydrocarbon and a fluoroalkane. It derives from a hydride of a hexadecane." +49831411,"Aripiprazole lauroxil is a dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has a role as a H1-receptor antagonist, a second generation antipsychotic, a serotonergic agonist and a prodrug. It is a dodecanoate ester, a quinolone, a dichlorobenzene, a N-arylpiperazine, a N-alkylpiperazine, an aromatic ether and a delta-lactam." +13996685,"Astragaloside I is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside, a member of oxolanes and a pentacyclic triterpenoid. It derives from a cycloastragenol." +51351706,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man6GlcNAc2 branched octasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +70678574,"Chondroitin 4'-sulfate anion is the organosulfate oxoanion that is the conjugate base of chondroitin 4'-sulfate. It is an organosulfate oxoanion, a carboxylic acid anion and a polyanionic polymer. It is a conjugate base of a chondroitin 4'-sulfate." +126843447,"Alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-GlcpO[CH2]5NH2 is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative." +5282290,"1-palmitoyl-2-oleoyl phosphatidylethanolamine is a phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate." +5886,NADP(+) is a NAD(P)(+) and a NADP. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADP zwitterion and a NADP(3-). +10393,"2-(4-hydroxyphenyl)ethanol is a phenol substituted at position 4 by a 2-hydroxyethyl group. It has a role as an anti-arrhythmia drug, an antioxidant, a cardiovascular drug, a protective agent and a fungal metabolite. It derives from a 2-phenylethanol." +5281803,"Pratensein is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a pratensein(1-)." +118797952,N-pentacosanoyl-14-methylhexadecasphinganine is a dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a pentacosanoic acid. +10205,"Plumbagin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an immunological adjuvant, an anticoagulant and an antineoplastic agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone." +25233553,Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp is a linear trisaccharide consisting of three D-mannose units joined by beta-(1->2)-linkages (with alpha-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope. +54740337,"3,4-dihydroxy-5-all-trans-octaprenylbenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid." +56955918,Thiosultap(2-) is a doubly-charged S-alkyl thiosulfate anion obtained by deprotonation of both thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap(1-). +76965276,"(R,R)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,S)-fenoxanil." +25164053,"BoBo-3(4+) is the cationic form of BoBo-3, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation." +91859038,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is an amino tetrasaccharide and a glucosamine oligosaccharide." +54459,"Idazoxan is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of imidazolines." +72193678,"2''-O-(6-feruloylglucosyl)isovitexin is a trihydroxyflavone that is the 6'''-O-feruloyl derivative of isovitexin 2''-O-arabinoside. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from a ferulic acid and an isovitexin." +40466966,Ivabradine(1+) is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine. +11953827,"Oxidized Cypridina luciferin is a member of pyrazines, a member of guanidines and a Cypridina luciferin. It has a role as a member of oxidized luciferins. It is a conjugate base of an oxidized Cypridina luciferin(1+)." +10629256,"Vinflunine is an organic heteropentacyclic compound and an organic heterotetracyclic compound that is vinorelbine in which the tetrahydropyridine moiety of the heterotetracyclic part of the molecule has been redced to the corresponding piperidine, and in which the ethyl group attached to this ring has been replaced by a 1,1-difluoroethyl group. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, an organic heterotetracyclic compound, a semisynthetic derivative, a methyl ester, an acetate ester and a vinca alkaloid. It derives from a vinorelbine." +80762,"Anthracene blue SWR is a hexahydroxyanthraquinone that is anthracene-9,10-dione in which the six hydroxy substituents are located at positions 1, 2, 4, 5, 6 and 8. Used as as a hematoxylin substitute in H&E staining. It has a role as a histological dye." +24778723,"1-hexadecanoyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid." +3464811,Pyridoxal(1+) is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of a pyridoxal. +8186,"Undecanal is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol." +45266815,"(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane is an alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively. It derives from a hydride of a p-menthane." +70698352,Cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-) is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. +12305769,"Alphitonin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2, 4, 6, 3' and 4' respectively. It has been isolated from Alphitonia excelsa. It has a role as a plant metabolite. It derives from an aurone." +40473159,"13,14-dihydro-Delta(12)-prostaglandin J2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-Delta(12)-prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-Delta(12)-prostaglandin J2." +91845076,Alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-D-Galp is a trisaccharide consisting of 2 alpha-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) residues. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp. +39484,"N-methyl-4-phenylpyridinium is a pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin." +45266686,UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-) is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. +56955904,"Halimane is a diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is a diterpene and a terpenoid fundamental parent." +14213211,"2-(2-hydroxy-4-methoxyphenyl)-5-(3-hydroxypropyl)benzofuran is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol." +46224575,Beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp is an oligosaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a trisaccharide derivative. +90657910,(3S)-3-hydroxytetracosanoyl-CoA is a 3-hydroxytetracosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxytetracosanoic acid. It is a conjugate acid of a (3S)-3-hydroxytetracosanoyl-CoA(4-). +92136175,Luxol fast blue MBS(2-) is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of a copper phthalocyanine-disulfonic acid. It is a conjugate base of a Luxol fast blue MBS (acid form). +21145025,2-oxosuccinamate is the conjugate base of 2-oxosuccinamic acid; major species at pH 7.3. It is a conjugate base of a 2-oxosuccinamic acid. +75784,"Sirius red F3B (acid form) is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It is a member of ureas, a member of naphthols, a naphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a Sirius red F3B(6-)." +23663400,"Tazobactam sodium is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It contains a tazobactam(1-)." +121596243,"12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It derives from a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-)." +24755351,"Eucalyptal B is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ether, a member of benzaldehydes and a member of resorcinols." +6448837,"NK154183A is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a cyclic hemiketal and a spiroketal." +86289533,"1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) is a 1-(1Z-alk-1-enyl)-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine." +21145083,L-tyrosine methyl ester 4-sulfate(1-) is a phenyl sulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3. It is a conjugate base of a L-tyrosine methyl ester 4-sulfate. +3256857,5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid is a dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has a role as an epitope. It is a piperidine N-oxide and a dicarboxylic acid monoamide. It derives from a glutaric acid. +9543830,"1-icosanoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as icosanoyl (arachidoyl) and arachidonoyl respectively. It derives from an arachidonic acid and an icosanoic acid." +9930678,"BE-54238A is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heteropentacyclic compound, a member of phenols, a secondary alcohol, a cyclic ether, an organonitrogen heterocyclic compound, an enone, an oxo monocarboxylic acid and an aromatic ketone." +134160283,"2,2'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy]ethane} is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy trisaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an organic disulfide and an oligosaccharide derivative." +24778833,"1-octadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from an octadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid." +24779472,1-nonadecanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. It is a lysophosphatidylcholine 19:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a nonadecanoic acid. +3649549,"5-bromo-4-chloro-3-indolyl octanoate is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It is an octanoate ester, a chloroindole and a bromoindole. It derives from an indoxyl." +91666373,CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol. +8742,"Shikimic acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate." +132472356,"(7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate is a docosanoid anion that is the conjugate base of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid." +71768121,2'-phospho-cyclic ADP-ribose(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2'-phospho-cyclic ADP-ribose. It derives from a cyclic ADP-ribose(2-). It is a conjugate base of a 2'-phospho-cyclic ADP-ribose. +443980,"Flumethasone pivalate is a pivalate ester, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an antipruritic drug. It derives from a flumethasone." +86583483,Tridecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of tridecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a tridecanoyl-CoA. +104741,"Fulvestrant is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an organofluorine compound and a sulfoxide. It derives from a hydride of an estrane." +71627197,"1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate." +247021,"15alpha-hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 15. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as a Daphnia magna metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a 15alpha-hydroxy steroid and an androstanoid. It derives from a testosterone." +22132577,2-chloroquinolin-6-ol is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a chlorine. It is an organochlorine compound and a monohydroxyquinoline. +56927827,"(R)-NADPHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (R)-NADPHX(4-)." +443797,"Premithramycin A2' is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is an aromatic ketone, a cyclic ketone, an enol, an enone, an ether, a polyphenol, a tetracenomycin and a disaccharide derivative." +5319802,"1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone." +71627157,"(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA." +72551569,"(3R,13Z)-3-hydroxyicosenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,13Z)-3-hydroxyicosenoyl-CoA." +5289105,(R)-pantoate is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantoic acid. +86289393,Biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-) is a flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate. +107815,Hydrogenchromate is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a chromic acid. It is a conjugate acid of a chromate(2-). +85689,Hexahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. +446862,"N-(5'-phosphopyridoxyl)-D-alanine is a D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has a role as an epitope. It is a D-alanine derivative, a D-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-D-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-L-alanine." +53239786,Ethyl N-acetylneuraminate is the carboxylic ester that is the ethyl ester of N-acetylneuraminic acid. It is an ethyl ester and a member of acetamides. It derives from a N-acetylneuraminic acid. +73685,"Gallein is a xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. It has a role as a fluorochrome, a histological dye and a G-protein-coupled receptor antagonist. It is a gamma-lactone, a polyphenol, a xanthene dye, an oxaspiro compound, an organic heteropentacyclic compound and a member of 2-benzofurans. It derives from a fluoran." +91825567,"3-deoxysappanone B is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by a hydroxy group at position 7 and a (3,4-dihydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoiosmer). it has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol." +124079388,"1-(alpha-D-mannosyl)-3-keto-(1,27R)-octacosanediol is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative." +10383273,"Benzastatin C is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpent-3-en-1-yl and a methoxymethyl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation and anti-HSV activity. It has a role as a metabolite, a radical scavenger and an anti-HSV agent. It is a quinoline alkaloid, an organochlorine compound, an ether and a member of benzamides." +9869652,"(1S,2S,5R)-AH23848 is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have S-, S- and R-configuration respectively. It is a conjugate acid of a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848." +46931121,"Ditrans,polycis-tetradecaprenyl diphosphate is a tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tetradecaprenyl diphosphate(3-)." +70680351,"Isoheptadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isoheptadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isoheptadecanoic acid. It is a conjugate acid of an isoheptadecanoyl-CoA(4-)." +91853133,"Beta-D-GlcpNAc-(1->4)-[alpha-D-Manp-(1->3)]-D-Manp is an amino trisaccharide consisting of D-mannopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-mannopyranosyl and 2-acetamino-2-deoxy-beta-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->4)-D-Manp and an alpha-D-Manp-(1->3)-D-Manp." +5495,"1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. It is an aryl sulfide and a pyrimidone. It derives from a uracil." +29109,Sulfide(2-) is a divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. It is a conjugate base of a hydrosulfide. +29936,"Iron(3+) is an iron cation and a monoatomic trication. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor." +53262351,"Bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-) is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is a conjugate base of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate." +72973,"Azoxybacilin is a non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is an azoxy compound and a non-proteinogenic alpha-amino acid." +46878463,Dehypoxanthine futalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of dehypoxanthine futalosine. It is a conjugate base of a dehypoxanthine futalosine. +52923944,"1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-36:2). It derives from a linoleic acid." +135539077,"Luminespib is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is a member of isoxazoles, a member of resorcinols, a member of morpholines, a monocarboxylic acid amide and an aromatic amide." +19844,"Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It derives from a vanillic acid." +5281691,"Rhamnetin is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin." +15736,"Bromazine hydrochloride is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as a histamine antagonist, an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a hydrochloride and an organobromine compound." +131953082,"DNP-N-GKbetaA-OH is a tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has a role as a peptide probe." +23724477,"UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-)." +194695,(S)-2-amino-6-oxopimelic acid is an oxo dicarboxylic acid. It derives from a pimelic acid. It is a conjugate acid of a (S)-2-amino-6-oxopimelate. +9543069,2-oxopropyl-CoM(1-) is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is a conjugate base of a 2-oxopropyl-CoM. +721472,N-benzoyl-D-phenylalanine is a D-phenylalanine derivative that is D-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It has a role as an insulin secretagogue and a hypoglycemic agent. It is a D-phenylalanine derivative and a 2-(benzoylamino)-3-phenylpropanoic acid. It is an enantiomer of a N-benzoyl-L-phenylalanine. +444523,Val-Arg is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine. +86289156,1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate. +5283142,"5,6-DHET is a DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite." +49792057,"Man-1-2-Ins-1-P-Cer(d20:0/26:0) is a mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d20:0/26:0)(1-)." +70697800,"Kidjoranin-3-O-beta-digitoxopyranoside is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a methyl ketone, a deoxy hexoside, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +44610678,"Edoxaban tosylate is an organosulfonate salt obtained by combining equimolar amounts of edoxaban and 4-toluenesulfonic acid. Used (in the form of its monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It contains an edoxaban(1+)." +10998327,"Dihydrocanadensolide is a member of the class of furofurans that is tetrahydrofuro[3,4-b]furan-2,4-dione substituted at positions 3 and 6 by methyl and butyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has a role as a fungal metabolite. It is a furofuran and a gamma-lactone." +10062737,L-methionine (R)-S-oxide is the (R)-oxido diastereomer of L-methionine S-oxide. It has a role as an Escherichia coli metabolite. It is an enantiomer of a D-methionine (S)-S-oxide. It is a tautomer of a L-methionine (R)-S-oxide zwitterion. +21145045,2-hydroxy-3-oxoadipate(2-) is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-oxoadipic acid. +91852328,Alpha-L-Fucp-(1->2)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino sugar and an amino hexasaccharide. +45266608,"Malonyl-CoA(5-) is pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a malonyl-CoA." +86583391,"(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid." +101603105,"Gibberellin A15 (lactone form) is a C20-gibberellin that is the lactone form of gibberellin A15. It has a role as a plant metabolite, a fungal metabolite and a bacterial metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid and a lactone." +25010745,(E)-8-(methylsulfanyl)octanal oxime is a 8-(methylsulfanyl)octanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and an 8-(methylsulfanyl)octanal oxime. +118796870,O-(3-hydroxyvaleryl)-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as 3-hydroxyvaleryl. It has a role as a human metabolite. It derives from a 3-hydroxypentanoic acid. +53477584,Soyasaponin I(1-) is the monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin I. +3372845,Cyclohexylsulfamate is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a cyclohexylsulfamic acid. +92136165,"2-methylhexenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 2-methylhexenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexenoyl-CoA." +6454686,4-hydroxy-3-all-trans-decaprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-decaprenylbenzoate. +91845940,Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->4)]-alpha-D-Manp is a mannotriose that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->4)-alpha-D-Manp and an alpha-D-Manp-(1->2)-alpha-D-Manp. +86583490,2-carboxylauroyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 2-carboxylauric acid. It is a conjugate acid of a 2-carboxylauroyl-CoA(5-). +7408,1-phenylethylamine is a phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has a role as a human metabolite. +54684453,Enol-oxaloacetate is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It derives from a butenedioate. It is a conjugate acid of an enol-oxaloacetic acid. +56955905,Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide. +129626609,"5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 3'-O-sulfate is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide, a member of phenols and an aryl sulfate. It derives from a gamma-valerolactone." +5281321,"Cucurbitacin I is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin and a tertiary alpha-hydroxy ketone." +70678920,"DTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-) is a dTDP-4-amino-4,6-dideoxy-D-galactose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose." +124079380,Beta-D-galactosyl-(1<->1')-N-(docosanoyl)hexadecasphingosine is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-hexadecasphingosine. It has a role as a marine metabolite. It derives from a hexadecasphing-4-enine and a docosanoic acid. +208908,"Lapatinib is an organofluorine compound, an organochlorine compound, a member of quinazolines and a member of furans. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It derives from a monofluorobenzene." +5281406,"Daphnoretin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a hydroxycoumarin and an aromatic ether. It derives from a coumarin." +16220066,"U0126.EtOH is an addition compound obtained by combining equimolar amounts of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile (U0126) and ethanol. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It contains an U0126." +131801205,"(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-) is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA." +16126794,"Isoorientin 2''-O-rhamnoside is a tetrahydroxyflavone that consists of isoorientin substituted by a rhamnosyl moiety at position 2"". It has a role as an antifeedant and a plant metabolite. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from an isoorientin." +61743,Dec-9-enoic acid is a decenoic acid having the double bond at position 9. It has a role as a metabolite. It is a conjugate acid of a dec-9-enoate. +46173811,(+)-abscisic acid beta-D-glucopyranosyl ester is a (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. It derives from a (+)-abscisic acid and a beta-D-glucose. +151148,Asp-Gly is a dipeptide composed of L-aspartic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a glycine. +446954,Amoxicilloic acid is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate. +5288870,Tetradecanoyl-AMP is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of tetradecanoic (myristic) acid. It derives from a tetradecanoic acid. It is a conjugate acid of a tetradecanoyl-AMP(1-). +16095273,"Chaetominine is an organic heterotetracyclic compound that consists of 4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione substituted by a hydroxy group at position 5, a methyl group at position 2 and a 4-oxoquinazolin-3(4H)-yl group at position 4 (the 2S,4R,5aS,9cS stereoisomer). It is a cytotoxic alkaloid isolated from the endophytic fungus Chaetomium. It has a role as a metabolite. It is an organic heterotetracyclic compound, a member of quinazolines, a lactam and an indole alkaloid." +20055838,"Crassicauline A is a diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound and a tertiary alcohol. It derives from a hydride of an aconitane." +164533,"2-oxoglutarate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-)." +6426896,"O-heptanoylcarnitine is an O-acylcarnitine that is the O-heptanoyl derivative of carnitine. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a heptanoic acid." +10921109,"1,2,3-benzothiadiazole-7-carboxylic acid is a benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has a role as an antifungal agrochemical, a plant activator and a fungicide. It is a benzothiadiazole and an aromatic carboxylic acid." +91800179,"Dinophysistoxin 2 is a ketal that is a rare marine toxin structurally related to okadaic acid. Found yearly along with okadaic acid in Portuguese shellfish, its presence has been correlated with the occurrence of Dinophysis acta. It has a role as a toxin and an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It derives from an okadaic acid." +53262323,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide. +70697747,"Cudranian 2 is a flavonol 7-O-beta-D-glucoside that is quercetin substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a flavonol 7-O-beta-D-glucoside and a monosaccharide derivative. It derives from a quercetin." +11954027,"7,8-didehydro-17beta-estradiol is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from an androstane." +91860923,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-GlcNAc-ol is a glycosyl alditol derivative consisting of two alpha-D-mannopyranose residues and 2-acetamido-2-deoxy-D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-glucosaminitol." +53656310,Omega-hydroxytritriacontanoic acid is an omega-hydroxy fatty acid that is tritriacontanoic acid (C33) acid) substituted by a hydroxy group at position 33. +643158,1-methyl-pyrazole-5-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole. +24154,2-amino-2-deoxy-D-galactopyranose is the pyranose form of D-galactosamine. It has a role as a toxin. It is a D-galactosamine and a primary amino compound. It derives from a D-galactopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-galactopyranose. +15564935,"4-hydroxycoumarin(1-) is an organic anion that is the conjugate base of 4-hydroxycoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxycoumarin." +10182001,Poly(glycyl-L-arginine) is a polypeptide composed of dipeptide Gly-Arg units joined via peptide linkages. It derives from a glycine and a L-arginine. +22833664,"3-oxooctadecanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a 3-oxooctadecanoic acid. It is a conjugate acid of a 3-oxooctadecanoyl-CoA(4-)." +155094,"6-prenylnaringenin is a trihydroxyflavanone having a structure of naringenin prenylated at C-6. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +6437368,"Manoalide is a sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a butenolide, a lactol and a sesterterpenoid." +4933,"Propanil is an anilide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a herbicide used for the treatment of numerous grasses and broad-leaved weeds in rice, potatoes, and wheat. It has a role as a herbicide. It is an anilide and a dichlorobenzene. It derives from a 3,4-dichloroaniline." +86583439,"15-hydroxypentadecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxypentadecanoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoyl-CoA(4-)." +440443,2-[3-carboxy-3-(methylammonio)propyl]-L-histidine is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. It is a conjugate acid of a 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion. +6336,"2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile is a nitrile that is hexanenitrile substituted at the 2-position by p-chlorophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes." +49791956,UDP-N-acetylmuramoyl-L-alaninate(3-) is trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanine. +102518369,(11R)-11-hydroperoxylinoleic acid is a linoleic acid hydroperoxide in which the hydroperoxy substituent is located at position 11R. It is a conjugate acid of an (11R)-11-hydroperoxylinoleate. It is an enantiomer of an (11S)-11-hydroperoxylinoleic acid. +12150498,"20beta-dihydrocortisol is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has a role as a human urinary metabolite and a mammalian metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid, an 11beta-hydroxy steroid and a 17alpha-hydroxy-C21-steroid. It derives from a cortisol." +53239796,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +14778,Calcium oxide is a member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio. It has a role as a fertilizer. +86290117,Daclatasvir(2+) is an organic cation obtained by protonation of the imidazole groups of daclatasvir. It is a conjugate acid of a daclatasvir. +96800,"N-(2,4-dinitrophenyl)-L-serine is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is a C-nitro compound and a L-serine derivative. It contains a hydroxymethyl group." +135398632,GTP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GTP(3-). +92136198,N-(alpha-L-aspartyl)-2-naphthylamine(1-) is a beta-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-aspartyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-aspartyl)-2-naphthylamine. +643757,Cis-aconitic acid is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-). +19601290,"Chalcopyrite is a sulfide mineral with formula CuFeS2. Chalcopyrite is the most important copper ore It is a sulfide mineral, a member of iron(2+) sulfides and a copper sulfide." +6950182,L-alloisoleucine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-alloisoleucine; major species at pH 7.3. It is an enantiomer of a D-alloisoleucine zwitterion. It is a tautomer of a L-alloisoleucine. +86290218,"3-ketocholest-4-en-26-al is a 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. It is a 26-oxo steroid, a cholestanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one." +9966051,"Vortioxetine is an N-arylpiperazine in which the aryl group is specified as 2-[(2,4-dimethylphenyl)sulfanyl]phenyl. Used (as its hydrobromide salt) for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic agonist and a serotonergic antagonist. It is a N-arylpiperazine and an aryl sulfide. It is a conjugate base of a vortioxetine(1+)." +40520294,"O(4)-phospho-D-tyrosine is a D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group. It is an O(4)-phosphotyrosine, a D-tyrosine derivative, a D-alpha-amino acid and an aromatic amino acid. It is an enantiomer of an O(4)-phospho-L-tyrosine." +92247,Pentacosan-1-ol is a very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has a role as a plant metabolite. It derives from a hydride of a pentacosane. +121232650,"12-sulfooxy-9,10-dihydrojasmonic acid is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methyl hydrogens at position 12 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate." +1201521,"(1S,4R)-fenchone is a fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1R,4S)-fenchone." +44248626,6-(O-phosphocholine)oxyhexanoic acid betaine is an ammonium betaine formed by deprotonation of the phosphoric acid group of 6-(O-phosphocholine)hydroxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoate. +68446743,"1,2-didodecanoyl-3-beta-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid." +90658243,2-hydroxyspirilloxanthin is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin. +21629836,"(-)-taxifolin 3-O-beta-D-xylopyranoside is a flavanone glycoside that is (-)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin and a beta-D-xylose." +440282,4-hydroxy-1-pyrroline-2-carboxylic acid is a 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position. It has a role as a mouse metabolite. It is a dehydroamino acid and a 1-pyrrolinecarboxylic acid. It is a conjugate acid of a 4-hydroxy-1-pyrroline-2-carboxylate. +311,"Citric acid is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate acid of a citrate(1-) and a citrate anion." +86289492,"1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 38:6 zwitterion in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine." +56960992,"Lobarin is a member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has a role as a radical scavenger and a lichen metabolite. It is an aromatic ether, a member of phenols, a member of benzoic acids and a member of 2-benzofurans." +53477630,"Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +44263869,D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-[L-Fuc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage. +472107,Indol-3-ylmethylamine is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has a role as a metabolite. It is an aminoalkylindole and an aralkylamino compound. It is a conjugate base of an indol-3-ylmethylamine(1+). +9548712,"(2E,4E)-5-carboxypenta-2,4-dienoate is a dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans,trans-muconic acid. It is a conjugate acid of a trans,trans-muconate." +71230671,"2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol is an aromatic ether that is diphenyl ether substituted by a 2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propan-2-yl group at position 1, trifluoromethyl group at position 2 and a chloro group at position 4. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, an aromatic ether and a member of (trifluoromethyl)benzenes." +45138699,"Sonidegib phosphate is a phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It contains a sonidegib." +102571759,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide." +54692813,"(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of a (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)." +135911933,"N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate. It is a conjugate base of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate." +5460982,"Cetoleate is a straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid. It is a long-chain fatty acid anion, an unsaturated fatty acid anion, a straight-chain fatty acid anion and a docosenoate. It is a conjugate base of a cetoleic acid." +91850470,"Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Gal-OH is a glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively." +87443256,Chloroxanthin is a carotenol obtained by formal hydration across the double bonds a position 1 of neurosporene. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a neurosporene. +71306351,"Poly(deoxycytidylic acid) is a polynucleotide comprised of 2'-deoxycytidine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxycytidine 5'-monophosphate residue, a dCMP 3'-end residue and a dCMP 5'-end residue." +14486926,1-deoxycapsidiol is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3alpha-hydroxy substituent. It has a role as a plant metabolite. It derives from a (+)-5-epi-aristolochene. +5311068,"Dexmedetomidine is a medetomidine. It has a role as an alpha-adrenergic agonist, a non-narcotic analgesic, an analgesic and a sedative. It is an enantiomer of a levomedetomidine." +40473141,Poly[(1->4)-beta-D-mannuronate] is a polyanionic polymer obtained by global deprotonation of all the carboxy groups of (1->4)-beta-D-mannuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a polysaccharide acid oxoanion. It is a conjugate base of a poly[(1->4)-beta-D-mannuronic acid]. +11979606,"Kaletra is a mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It contains a lopinavir and a ritonavir." +13505,"Diphenoxylate is a piperidinecarboxylate ester that is the ethyl ester of difenoxin. It has a role as an antidiarrhoeal drug. It is a nitrile, a piperidinecarboxylate ester, a tertiary amine and an ethyl ester. It derives from a difenoxin." +22833583,O-malonyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified is malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-L-carnitine. +5368451,"2,6-dimethyl-1,3,5,7-octatetraene is an alkatetraene that is 1,3,5,7-octatetraene substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite." +710987,"4-(benzylsulfanyl)thieno[2,3-d]pyrimidine is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a benzylsulfanediyl group. It is a thienopyrimidine, an aryl sulfide and a member of benzenes." +108172,"D-octopine is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has a role as a xenobiotic metabolite and an animal metabolite. It is an amino acid opine, a D-arginine derivative, a member of guanidines, a secondary amino compound and an amino dicarboxylic acid. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine dizwitterion." +5280688,"4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-)." +636428,2-hydroxybenzoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-AMP. +49852299,Hydrogenobyrinate(6-) is a precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3. It is a conjugate base of a hydrogenobyrinic acid and a hydrogenobyrinate(4-). +6439873,"9(S)-HOTrE is a 9-HOTrE consisting of (10E,12Z,15Z)-octadecatrienoic acid in which the 9-hydroxy group has S-configuration. It has a role as a plant metabolite." +245874,"2,3-dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone." +44590680,"ICPD-47 is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a member of resorcinols and a member of thiadiazoles." +102571753,"11-oxo-ETE(1-) is a polyunsaturated oxo fatty acid anion that is the conjugate base of 11-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 11-oxo-ETE." +54675767,"4-carboxy-2-hydroxyhexa-2,4-dienedioic acid is a tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4. It is a tricarboxylic acid, a hydroxy carboxylic acid and an enol. It is a conjugate acid of a 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)." +441738,"Icaceine is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid." +70678569,"Heparan sulfate alpha-D-glucosaminide polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units and protonation of the free amino group on the glucosamine of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide." +14989482,"(11)C-choline chloride is a quaternary ammonium salt that is the chloride salt of (11)C-choline. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive tracer, a radioactive imaging agent and a diagnostic agent. It is a chloride salt, a quaternary ammonium salt and an (11)C-modified compound. It contains an (11)C-choline." +71414,"Diflorasone diacetate is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a diflorasone and an acetic acid. It derives from a hydride of a pregnane." +7048563,N-phosphocreatinate(2-) is dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-phosphocreatine. +126456525,"5-hydroxyoctadecanoate is an hydroxy saturated fatty acid anion that is the conjugate base of 5-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyoctadecanoic acid." +100945784,"Lithocholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a lithocholic acid. It is a conjugate acid of a lithocholic acid 24-O-(beta-D-glucuronide)(1-)." +54528825,3-pyridylacetylglycine is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has a role as a metabolite. It is a N-acylglycine and a member of pyridines. +131953080,"NBD-N(Me)-DKbetaA-OH is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe." +5370536,"(E,E)-piperic acid is a monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum). It has a role as a plant metabolite. It is a member of benzodioxoles and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-penta-2,4-dienoic acid." +325,"4-isopropylbenzyl alcohol is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It derives from a p-cymene." +134692113,2-hydroxy-5-oxoprolinate is an oxoproline derivative having an hydroxy group placed at the 2-position and the oxo group placed at the 5-position; major microspecies at pH 7.3. It derives from a 5-oxoprolinate. +71581082,"3-oxohexacosanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxohexacosanoyl-CoA." +25244846,4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphooxymethylpyrimidine; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-phosphooxymethylpyrimidine. +86289578,"18-hydroxyoleate is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an oleate. It is a conjugate base of a 18-hydroxyoleic acid." +16723568,"Michaolide F is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol." +91820262,"11-deoxy-beta-rhodomycin is a member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a polyphenol and a member of p-quinones. It is a tautomer of an 11-deoxy-beta-rhodomycin zwitterion." +70698369,N-acetyl-beta-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has a role as an epitope. It is an amino disaccharide and a galactosamine oligosaccharide. +91820022,"(4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid." +53804754,"2,4,5-trihydroxyphenylacetic acid is a benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a benzenetriol and a member of phenylacetic acids. It is a conjugate acid of a 2,4,5-trihydroxyphenylacetate." +9887837,"(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is an enantiomer of a (3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid." +91848704,"Beta-L-Fucp-(1->3)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-L-fucopyranoside. It is a glycoside, a beta-L-fucoside and a glycosylgalactose. It derives from an alpha-D-galactose." +90658254,"N-hydroxy-L-tetrahomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytetrahomomethioninate. It is a conjugate base of a N-hydroxy-L-tetrahomomethionine." +69110,2-chlorobenzoyl chloride is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 2-chlorobenzoic acid. +520420,1-hepten-3-one is an enone that is hept-1-ene substituted by an oxo group at position 3. It has a role as a fungal metabolite. +70678540,Chondroitin 4'-sulfate is a chondroitin sulfate in which the site of sulfation is carbon 4 of the N-acetylgalactosamine (GalNAc) sugar. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin 4'-sulfate anion. +72204623,"Resolvin E3 is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has a role as an anti-inflammatory agent. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid." +71768165,1-O-oleoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and oleoyl respectively. It derives from a N-acetylsphingosine and an oleic acid. +8433,"Dibenzoylmethane is a beta-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (Glycyrrhiza glabra) and exhibits antimutagenic and anticancer effects. It has a role as an antineoplastic agent, a metabolite and an antimutagen. It is a beta-diketone and an aromatic ketone." +53480475,"1-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid." +7803,"Propyl propionate is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It derives from a propan-1-ol." +22266650,"Trihomomethionine is a sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a trihomomethionine zwitterion." +70680311,"3-oxoisoheptadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisoheptadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisoheptadecanoyl-CoA(4-)." +54676321,"4-hydroxy-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydro-3-quinolinecarboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone." +1146,Trimethylamine is a tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amine and a member of methylamines. It is a conjugate base of a trimethylammonium. +45266614,"Stearoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a stearoyl-CoA." +49852421,"Metoclopramide dihydrochloride monohydrate is a hydrate that is the monohydrate form of metoclopramide dihydrochloride. It has a role as an antiemetic, a dopaminergic antagonist and a gastrointestinal drug. It is a hydrochloride and a hydrate. It contains a metoclopramide hydrochloride and a metoclopramide(2+)." +161368,1D-myo-inositol 6-phosphate is a myo-inositol monophosphate in which the phosphate group is located at position 6. It has a role as a metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 6-phosphate(2-). +22565015,(E)-non-2-enoate is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-non-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-non-2-enoic acid. +13632905,Soyasapogenol B 3-O-beta-glucuronide is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasapogenol B 3-O-beta-glucuronate. +641301,"4-hydroxycinnamaldehyde is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has a role as an apoptosis inducer, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It derives from an (E)-cinnamaldehyde." +24778489,"Prostaglandin E2 1-glyceryl ester is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin E2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an alicyclic ketone, a prostaglandins E, a tetrol and a secondary allylic alcohol. It derives from a prostaglandin E2." +132274116,"(1S,3R)-dihydroxy-(20S)-[(5'S)-(2""-hydroxy-2""-propyl)-(2'R)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity It has a role as a vitamin D receptor agonist. It is a member of oxolanes, a hydroxycalciol and a member of D3 vitamins." +6950298,L-histidinol(1+) is an ammonium ion that is the conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinol. +2313,"Bendazac is a monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has a role as a radical scavenger and a non-steroidal anti-inflammatory drug. It is a member of indazoles and a monocarboxylic acid." +10468817,Phe-Asn is a dipeptide composed of L-phenylalanine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-asparagine. +12449,"Brilliant green is an organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion. It has a role as a fluorochrome, a histological dye, an antiseptic drug, an antibacterial agent, a poison and an environmental contaminant. It contains a brilliant green cation." +46878580,Glutathione amide disulfide dizwitterion is dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3. It is an amino acid zwitterion and an organic disulfide. It is a tautomer of a glutathione amide disulfide. +91826523,"3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA." +71415,"Diflorasone is the 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, a glucocorticoid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +440065,N-methyl-2-oxoglutaramic acid is a 2-oxo monocarboxylic acid. It derives from a 2-oxoglutaramic acid. It is a conjugate acid of a N-methyl-2-oxoglutaramate. +11192,Zinc acetate is an acetate salt in which the cationic component is zinc(2+). It has a role as an astringent. It is a zinc molecular entity and an acetate salt. +53322944,"1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-)." +139319,"Cyclic 2,3-bisphospho-D-glyceric acid is a bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate base of a cyclic 2,3-bisphospho-D-glycerate(3-)." +11236373,"(-)-cis-epsilon-viniferin is a stilbenoid that is the (-)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (+)-cis-epsilon-viniferin." +55285,"Dotarizine is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has a role as a calcium channel blocker, a serotonergic antagonist and a vasodilator agent. It is a N-alkylpiperazine, a dioxolane and a cyclic ketal." +45266500,"N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor." +46173720,"1,4-benzosemiquinone is a member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone). It is a member of 1,4-benzosemiquinones and a member of benzosemiquinones." +3219,"Emedastine is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug." +88542220,"CDP-1,2-dioleoyl-sn-glycerol is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a CDP-1,2-dioleoyl-sn-glycerol(2-)." +70726,"Piperidine-2,6-dione is a dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is a member of piperidones and a dicarboximide." +122164821,"(RC,SS)-sulfoxaflor is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,RS)-sulfoxaflor." +6992579,Met-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-methionine with the amino group of L-asparagine. It derives from a L-methionine and a L-asparagine. +122391310,"(8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid is a hydroperoxyicosatrienoic acid that is (8Z,12E,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 11. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoate." +71648,Flamenol is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a member of resorcinols and a monomethoxybenzene. It derives from a phloroglucinol. +11098071,"Methyl 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8. a methyl group at position 6, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols." +3690,"Ifosfamide is the simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, an environmental contaminant and a xenobiotic." +5584,"Trimipramine is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzoazepine and a tertiary amino compound. It derives from an imipramine." +71668356,(11Z)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. It derives from a cis-vaccenic acid. It is a conjugate acid of an (11Z)-octadecenoyl-CoA(4-). +5459844,Triacetic acid is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-). +185208,"2-(2-(4-methoxyphenyl)ethyl)chromone is a member of the class of chromones that is chromone which is substituted by a 2-(4-methoxyphenyl)ethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood from trees of the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a monomethoxybenzene. It derives from a chromone." +3793118,Diethylammonium is a secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of a diethylamine. +57339237,"4-carboxyzymosterol(1-) is a steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-carboxyzymosterol." +46906065,Ac-Asp-N(6)-(4-bromobenzoyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +3082089,"5beta-cholestane-3alpha,7alpha,26-triol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane." +11556022,"Scutebarbatine D is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a butenolide, a diterpene alkaloid and a pyridine alkaloid." +56927809,N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative. +12100555,1-methylester malic acid is this compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It is a 3-hydroxy carboxylic acid and a carboxylic ester. +7102,Biphenyl-4-amine is an aminobiphenyl that is biphenyl substituted by an amino group at position 4. It has a role as a carcinogenic agent. It derives from a hydride of a biphenyl. +51351737,Beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Gal-(1->4)-beta-L-Rha is a tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue. It is an oligosaccharide phosphate and a tetrasaccharide derivative. +45142499,"3-hydroxy-O,5-dimethyl-L-tyrosine is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion." +129011052,"Alpha-D-Manp-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative." +16152170,"Teicoplanin A3-1 is a glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside. It has a role as a bacterial metabolite. It is a polyol, a glycopeptide, a member of acetamides, a macrocycle, a member of monochlorobenzenes, a polyphenol and an aromatic ether." +56601861,"Clethroidoside F is a triterpenoid saponin that is 3,16-dihydroxy-13,28-epoxyoleanane-21,22-diyl diacetate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane." +91972238,2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate is a C76 alpha-mycolate having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid. +70679161,N-heptacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +132282138,"Oscr#17(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#17." +54680690,"Demeclocycline is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug." +441658,"Capensinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively. It has a role as a plant metabolite." +46878535,Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine is the conjugate base of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside. +449193,"Roflumilast is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes." +11954197,"7alpha,25-dihydroxycholesterol is a 7alpha-hydroxy steroid, a 25-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite. It derives from a cholesterol." +16757,5-phenylpentanoic acid is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a monocarboxylic acid and a member of benzenes. It derives from a valeric acid. +10290867,"3-epi-fagomine is a member of the class of hydroxypiperidines that is piperidine carrying a hydroxymethyl substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the 2R,3R,4S-diastereomer). It has a role as an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor, a plant metabolite and an EC 3.2.1.23 (beta-galactosidase) inhibitor. It is a hydroxypiperidine, a triol, a primary alcohol, a secondary alcohol, a secondary amino compound and an amino monosaccharide." +9212,"5H-dibenzo[b,f]azepine is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine." +21598365,"Oxaline is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an enol ether, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an indole alkaloid." +136351785,"Epoxyqueuine(1+) is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an epoxyqueuine." +71296184,"4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate is a ribose monophosphate that is 4-(beta-D-ribofuranosyl)aminobenzene carrying a single monophospate substituent at position 5'. It is a ribose monophosphate, a C-glycosyl compound and a substituted aniline. It is a conjugate acid of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-)." +60613,"Cidofovir anhydrous is cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug, an antineoplastic agent, an anti-HIV agent and a photosensitizing agent. It is a pyrimidone and a member of phosphonic acids. It is a conjugate acid of a cidofovir(2-) and a cidofovir(1-)." +86289717,"1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate)." +3749,"Irbesartan is a biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a biphenylyltetrazole and an azaspiro compound." +10814871,"Nipponogenin E is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +56679736,"Caerulomycinamide is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and an aminocarbonyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridinecarboxamide and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine." +44584555,"Gypenoside XVII is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane." +86289346,KP1019 is a ruthenium coordination entity that is the indazolium salt of tetrachloro[bis(1H-indazole-kappaN(2))]ruthenate. It has a role as an antineoplastic agent. +93072,"N-carbamoyl-L-aspartic acid is the L-enantiomer N-carbamoylaspartic acid. It has a role as a metabolite. It is a N-carbamoyl-L-amino acid, a N-carbamoylaspartic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-carbamoyl-L-aspartate(2-)." +9871074,"Talmapimod is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a N-acylpiperazine, a N-alkylpiperazine, an aromatic amide, a member of monofluorobenzenes, a chloroindole, an indolecarboxamide, a dicarboxylic acid diamide and an aromatic ketone." +7954,"Cyanuric chloride is a chloro-1,3,5-triazine in which the triazine ring is substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides. It has a role as a cross-linking reagent. It is an organochlorine compound and a chloro-1,3,5-triazine." +5459929,2-dehydro-3-deoxy-D-fuconic acid is a ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position. It is a ketoaldonic acid and a hexonic acid. It derives from a D-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-fuconate. +643189,(1R)-1-phenylethanamine is the (R)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1R)-1-phenylethanaminium. It is an enantiomer of a (1S)-1-phenylethanamine. +639461,Alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp is an amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative. +91826543,KGKGKGKGKGENPAVHFFKNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue. +45266527,(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid is a butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate. +90658322,"9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-)." +54079164,"1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. It is a member of ureas and an imidazolidinone. It derives from a hydantoin. It is a tautomer of an allantoin." +53355684,"15-epi-lupulin B is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide." +71464581,"Ala-Asn-Gln-Ser is a tetrapeptide composed of L-alanyl, L-asparagyl, L-glutamyl, and L-serine residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-glutamine and a L-serine." +11664966,"Trifloxystrobin is the methyl ester of (2E)-(methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetic acid. A foliar applied fungicide for cereals which is particularly active against Ascomycetes, Deuteromycetes and Oomycetes It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an organofluorine compound, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent." +3117,"Disulfiram is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.1 (carboxylesterase) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a fungicide, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent." +71296135,"Leucisterol is a member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phytosterols, a 3beta-sterol, a tertiary alcohol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a stigmastane." +27683,"4,5-dimethyl-1-hexene is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has a role as a metabolite. It derives from a hydride of a 1-hexene." +52923655,"Phosphatidylcholine (22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)) is a phosphatidylcholine (22:4/20:4) which carries a (6Z,9Z,12Z,15Z)-22-oxodocosa-6,9,12,15-tetraen-22-yl group at position 1 and a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl group at position 2." +91853001,Beta-D-Galf-(1->4)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-galactose and a beta-D-galactofuranose. +91825599,11-deoxy-beta-rhodomycin zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 11-deoxy-beta-rhodomycin; major species at pH 7.3. It is a tautomer of an 11-deoxy-beta-rhodomycin. +5280474,All-trans-undecaprenol is a long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol. It is a member of undecaprenols and a long-chain primary fatty alcohol. +74300,"10-hydroxycapric acid is a 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate." +71768146,1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine. +146026559,Ferric yersiniabactin is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and a yersiniabactin(1-). +51351721,(E)-2-methylgeranyl diphosphate(3-) is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is a conjugate base of an (E)-2-methylgeranyl diphosphate. +11954059,"11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid is a trihydroxyicosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 14 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-)." +70678608,Ins-1-P-Cer(t18:0/2-OH-26:0)(1-) is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0). +67204829,"(2R,3S)-glycopyrronium bromide is a glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2S,3R)-glycopyrronium bromide." +121225503,"11beta,13-dihydrolactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and an oxo monocarboxylic acid. It derives from a lactucin and an oxalic acid." +54714009,"Decatromicin A is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an amide, an organochlorine compound, a monocarboxylic acid, a gamma-lactone, a macrocycle, a member of pyrroles, a trideoxyhexose derivative, a carbohydrate-containing antibiotic, an oxaspiro compound and a cyclic ketone." +135398739,"Didanosine is a purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS. It has a role as an antimetabolite, a HIV-1 reverse transcriptase inhibitor, an antiviral drug and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor." +12591,"Nonadecanoic acid is a C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a nonadecanoate." +23253564,Morphine(1+) is the conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a morphine. +46926210,"D-glucaro-1,5-lactone(1-) is a carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,5-lactone." +86583421,2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is at C-2 together with additional methyl and methoxy groups present at C3 and C-6 respectively. +91828282,"(25R)-3beta-hydroxycholest-5-en-7-one-26-oate is a steroid acid anion that is the conjugate base of (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid." +49852306,"D-glucose 1,6-bisphosphate(4-) is a quadruply-charged organophosphate oxoanion obtained via deprotonation of the phosphate OH groups of D-glucose 1,6-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-glucose 1,6-bisphosphate." +9543224,"(2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid is an amino dicarboxylic acid that is 4-aminohepta-2,4-dienoic acid which is substituted at position 6 by an oxo group [the (2Z,4E) isomer]. It is an amino dicarboxylic acid, an enamine and an oxo dicarboxylic acid. It is a conjugate acid of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate." +131708360,N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an anionic phospholipid obtained by deprotonation of the phosphate OH group of any N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is an anionic phospholipid and a N-acyl-1-[(1Z)-alkenyl]-2-acyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. +90657838,"3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-) is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid." +51041753,"Comazaphilone D is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent, an antibacterial agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of resorcinols, a tertiary alcohol, a member of isochromenes and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid." +129626630,"1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3-sulfanylcarbonyl-5-carboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a pyridine nucleotide. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-)." +7259,"2,5-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals. It is a dimethylaniline and a primary arylamine." +71627220,"(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexanoic acid. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA." +10814237,"Nigranoic acid is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid." +3284,"Ethinamate is a carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has a role as a sedative. It is a carbamate ester and a terminal acetylenic compound." +54694272,3-amino-4-hydroxybenzoate is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is a monohydroxybenzoate and an aromatic amino-acid anion. It is a conjugate base of a 3-amino-4-hydroxybenzoic acid. +3121,"Valproic acid is a branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. It has a role as an anticonvulsant, a GABA agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, a teratogenic agent, a psychotropic drug, a neuroprotective agent and an antimanic drug. It is a branched-chain saturated fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a valproate." +3083544,"Arformoterol is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a conjugate base of an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol." +70678801,Fumigaclavine A(1+) is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine A. +182203,"Deoxybrevianamide E is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F." +3006531,"U0126 is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile." +124079406,"TX-1875 is a semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. It is a secondary allylic alcohol, a triol, an alpha,beta-unsaturated monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an alicyclic compound and a semisynthetic derivative. It derives from a brefeldin A." +50982919,"2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide is a secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is a monofluorobenzene, a member of monochlorobenzenes, a secondary alcohol, a secondary carboxamide and a secondary amino compound." +135440066,"5,10-methylenetetrahydromethanopterin(3-) is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-methylenetetrahydromethanopterin." +58271398,"12,18-dihydroxyoctadecanoic acid is a long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 12,18-dihydroxyoctadecanoate." +5461154,"2',3,4,4',6'-pentahydroxychalcone is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. It derives from a chalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone(1-)." +10483388,"(+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside is a lignan that is (+)-lyoniresinol substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the root barks of Stemmadenia minima and Lycium chinense, it exhibits antimicrobial activities. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a dimethoxybenzene, a lignan, a primary alcohol, a monosaccharide derivative, a polyphenol and a member of tetralins. It derives from a (+)-lyoniresinol." +70697768,"Rediocide A is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone." +70678930,"Beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is a branched amino tetrasaccharide consisting of a beta-D-galactose residue (1->3)-linked to the reducing-end GalNAc residue of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked (1->4) and (1->6) respectively. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +6398631,Selenocysteinate(1-) is an alpha-amino-acid anion. It is a conjugate base of a selenocysteine. It is a conjugate acid of a selenocysteinate(2-). +7207,"2-methyl-4-chlorophenoxybutyric acid is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. It has a role as a xenobiotic, an environmental contaminant and a phenoxy herbicide. It is an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid." +178033,VR nerve agent is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound. +25201420,"Genistein(1-) is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a genistein." +72193769,"(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA." +136666735,"(R)-lipoyl-GMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has a role as a mammalian metabolite. It is an acyclic mixed acid anhydride, a purine ribonucleoside 5'-monophosphate and a member of dithiolanes. It derives from a (R)-lipoic acid and a guanosine 5'-monophosphate. It is a conjugate acid of a (R)-lipoyl-GMP(1-)." +70678756,"TMC-52A is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor, a cathepsin B inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide." +11686063,Cyclobis-(1->6)-alpha-nigerosyl is a cyclic tetrasaccharide constructed from four alpha-glucopyranosyl residues joined by alternate alpha-(1->6)- and alpha-(1->3)-linkages. It is a macrocycle and a tetrasaccharide. It derives from a nigerose and an isomaltose. +21488,2-hydroxydecanoic acid is a medium-chain fatty acid that is decanoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 2-hydroxydecanoate. +122391227,"3,4-dihydroxy-5-(2-hydroxyethanimidoyl)oxolan-2-one is a butenolide that is 3,4-dihydroxyoxolan-2-one carring an additional 2-hydroxyethanimidoyl substituent at position 5. It is a butenolide, an imine and a triol." +6028,"2,3,4,6-tetrachlorophenol is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. It has a role as a xenobiotic metabolite." +59834030,1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. +736228,"3-methylorsellinic acid is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate." +20831623,"(+)-beta-caryophyllene is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form. It has a role as a metabolite. It is an enantiomer of a (-)-beta-caryophyllene." +53379838,"1,3-bis(diphospho)-myo-inositol 2,4,5,6-tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It derives from a myo-inositol." +10092969,"Cratoxyarborenone D is an organic heterotetracyclic compound that is 2,3-dihydro-5H-furo[3,2-b]xanthen-5-one substituted by hydroxy groups at positions 4, 7, 8 and 9, an isoprenyl group at position 6 and a prop-1-en-2-yl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether." +22873456,Ethyl-dUTP is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. It derives from a dUTP and an ethanol. +98681,Propionylglycine is a N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a propionic acid. It is a conjugate acid of a propionylglycinate. +135912259,DGTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGTP. It is a conjugate acid of a dGTP(4-). +3018505,"Thiazole-5-carboxamide is a 1,3-thiazole in which the only substituent is an aminocarbonyl group at position 5. It is a member of 1,3-thiazoles and a monocarboxylic acid amide." +7456,"Methylparaben is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent." +129320300,"N-acetyl-alpha-D-muramate 1-phosphate(3-) is an organophosphate oxoanion that is the trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetyl-alpha-D-muramate 1-phosphate. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It derives from a N-acetylmuramate. It is a conjugate base of a N-acetyl-alpha-D-muramic acid 1-phosphate." +24779510,1-oleyl-sn-glycero-3-phosphocholine is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as oleyl (9Z-octadecenyl). It is a 1-alkyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine O-18:1. +134822044,(S)-8-oxocitronellyl enol is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is an enantiomer of a (R)-8-oxocitronellyl enol. +102318052,"1-O-(alpha-D-glucosyl)-29-keto-(3R,31R)-dotriacontanetriol is an alpha-D-glucoside that is 29-keto-(3R,31R)-dotriacontanetriol having a single alpha-D-glucosyl residue attached at position 1. It has a role as a mouse metabolite. It is an alpha-D-glucoside, a monosaccharide derivative and a ketone." +135476781,"2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a ribose monophosphate, a N-glycosyl compound, a pyrimidone, an aminopyrimidine and a formamidopyrimidine. It is a conjugate acid of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)." +24779050,1-eicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and docosanoyl respectively. It derives from an icosanoic acid and a docosanoic acid. +439216,"(S)-dihydroorotic acid is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (S)-dihydroorotate. It is an enantiomer of a (R)-dihydroorotic acid." +120273,N-iodosuccinimide is a five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. It is a dicarboximide and a pyrrolidinone. It derives from a succinimide. +189122,"S-formylglutathione is a S-acylglutathione in which the acyl group specified is formyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a S-formylglutathionate(1-)." +9929317,"Epiandrosterone sulfate is a steroid sulfate that is the 3-sulfate of epiandrosterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a steroid sulfate. It derives from an epiandrosterone. It is a conjugate acid of an epiandrosterone sulfate(1-). It derives from a hydride of a 5alpha-androstane." +6918568,"Nalanthalide is a pyranone diterpenoid isolated from Nalanthamala and Chaunopycnis alba and has been shown to be a blocker of the voltage-gated potassium channel Kv1.3 It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an enol ether, an ortho-fused bicyclic hydrocarbon, an acetate ester, a member of 4-pyranones and a ketene acetal." +475320,Cefotetan(2-) is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is a conjugate base of a cefotetan. +23427222,"Cystodytin I is an alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an enamide, an enone, an organic heterotetracyclic compound and a secondary carboxamide. It derives from a tiglic acid, an elaidic acid and a cystodytin E." +91825704,"Beta-D-GalpNAc-(1->3)-beta-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine with an N-acetyl-beta-D-galactosaminyl residue atached at the 3-position. It is an amino disaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +4914,"Procaine is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It derives from a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+)." +54260,"Amorolfine is a member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a tertiary amino compound and a morpholine antifungal drug. It is a conjugate acid of an amorolfine(1+)." +44514625,"(2R,5S)-2,5-diaminohexanoic acid is a diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). It derives from a D-norleucine. It is a conjugate base of a (2R,5S)-2,5-diammoniohexanoate." +135926594,"(6R)-5,10-methenyltetrahydrofolate is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and a tetrahydrofolate. It is a conjugate base of a (6R)-5,10-methenyltetrahydrofolic acid." +46931092,Xanthommatin(1-) is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is a conjugate base of a xanthommatin. +70698041,"Platensimycin methyl ester is a polycyclic cage compound that is methyl ester derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin." +122250,Beta-D-glucose 1-phosphate is the beta-anomer of D-glucose 1-phosphate. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 1-phosphate(2-). +54682930,4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-). +44567799,1-O-(alpha-D-galactopyranosyl)-N-hexacosanoyl-D-xylo-phytosphingosine is a sphingolipid in which D-xylo-phytosphingosine is substituted on O-1 by an alpha-D-galactosyl group and on nitrogen by a hexacosanoyl group. It derives from a D-xylo-phytosphingosine. +7242,O-toluidine is an aminotoluene in which the amino substituent is ortho to the methyl group. It has a role as a carcinogenic agent. +91862119,Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-(1->3)-galactobiose. +135398608,"7,8-dihydroneopterin 3'-phosphate is a dihydropterin, a member of neopterins and a pterin phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 3'-phosphate(2-)." +5281669,"Luteolin 7-O-(6-O-malonyl-beta-D-glucoside) is a glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. It is a beta-D-glucoside, a glycosyloxyflavone, a malonate ester and a trihydroxyflavone. It derives from a luteolin." +122198236,"(S)-PGA2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin A2. It is a conjugate acid of a (S)-PGA2-S-glutathione conjugate(2-)." +53262300,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide." +25320834,"13,14-dihydro-15-keto-PGF2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF2alpha." +52950917,"Nigrasin G is an extended flavonoid that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a 3-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-12-yl group at position 5a. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound and a polyphenol." +56928095,"Spirolaurenone is a spirocyclic sesquiterpenoid that is isolated from the red alga Laurencia glandulifera. It has a role as an algal metabolite. It is a sesquiterpenoid, a methyl ketone, a spiro compound, an organobromine compound and an olefinic compound." +51358113,"Torin 2 is a member of the class of pyridoquinolines that is benzo[h][1,6]naphthyridin-2-one carrying additional 3-(trifluoromethyl)phenyl and 6-aminopyridin-3-yl substituents at positions 1 and 9 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is an organofluorine compound, a pyridoquinoline, an aminopyridine and a primary amino compound." +56927818,"(1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+) is an organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin." +62434,Allyl methyl disulfide is an organic disulfide having allyl and methyl as the two organic groups. It has a role as a plant metabolite and a volatile oil component. +32798,"Clobetasol propionate is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid." +84368,3-bromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a bacterial xenobiotic metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate. +9812668,"FR901469 hydrochloride is a hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It contains a FR901469(1+)." +4671,"Palmitoyl ethanolamide is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. It has a role as an anti-inflammatory drug, an antihypertensive agent, a neuroprotective agent and an anticonvulsant. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-(saturated fatty acyl)ethanolamine. It derives from a hexadecanoic acid." +11511120,"Dacomitinib is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, a member of piperidines, an enamide, a member of monochlorobenzenes, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and a secondary carboxamide." +92400,"Zofenopril is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thioester, a N-acyl-L-amino acid, an aryl sulfide and a L-proline derivative. It is a conjugate acid of a zofenopril(1-)." +637541,3-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-coumarate. +10174505,Tofacitinib citrate is a citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It contains a tofacitinib. +38988595,6-chloro-L-tryptophan zwitterion is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-L-tryptophan. +72715849,"1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)." +444718,(S)-3-phenyllactic acid is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid. +443963,2-chloro-3-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It derives from an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate. +32756,"Dermatan sulfate polyanion is the conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups. It is a monocarboxylic acid anion, an organosulfate oxoanion and a polyanionic polymer. It is a conjugate base of a dermatan sulfate." +5280701,"15-oxo-ETE is an oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. It has a role as a human metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15-oxo-ETE(1-)." +36326,"N'-(2,4-dimethylphenyl)-N-methylformamidine is a member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of benzenes and a member of formamidines." +131708351,3-methylnonanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methylnonanoyl-CoA(4-). +86289060,"Polysorbate 80 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by an oleoyl group. It has a role as a nonionic surfactant." +45266550,(1-hydroxycyclohexyl)acetyl-CoA(4-) is tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (1-hydroxycyclohexyl)acetyl-CoA. +439197,"N-acetylneuraminic acid is an N-acylneuraminic acid where the N-acyl group is specified as acetyl. It has a role as an antioxidant, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, a bacterial metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetylneuraminate." +10329,"2,3-dihydrobenzofuran is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite." +9543810,"1-octadecanoyl-2-docosanoyl-sn-glycerol is a diacylglycerol 40:0 in which the acyl groups at positions 1 and 2 are octadecanoyl and docosanoyl respectively. It is a diacylglycerol 40:0 and a 1,2-diacyl-sn-glycerol. It derives from an octadecanoic acid and a docosanoic acid." +440740,3-(indol-3-yl)-2-oxobutyric acid is a 2-oxo monocarboxylic acid that is 2-oxobutyric acid which is substituted at position 3 by an indol-3-yl group. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid. It derives from a butyric acid. +136273293,5'-CTGC-3' dsDNA oligonucleotide is a double-stranded DNA fragment consisting of a 5'-CTGC-3' strand antiparallel to a 3'-GACG-5' strand. It contains a 5'-CTGC-3' and a 5'-GCAG-3'. +24755553,"Methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a member of quinolines and an aromatic ether. It derives from a N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine." +9818312,"9,10-epoxy-18-hydroxyoctadecanoic acid is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 18. It has a role as a plant metabolite. It is an epoxy fatty acid, an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxyoctadecanoate." +5281649,"Isoetin is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2', 4' and 5'. It has a role as a plant metabolite." +135476717,"Nintedanib esylate is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an angiogenesis inhibitor, an antineoplastic agent, a fibroblast growth factor receptor antagonist, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a nintedanib(1+)." +5280648,"3-methyl-cis,cis-muconic acid is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. It derives from a cis,cis-muconic acid." +86289544,"2-methylpentadec-2-enoyl-CoA is a 2-methylpentadecenoyl-CoA in which the double bond is located at position 2 (geochemistry not specified). It is a 2-methylpentadecenoyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA." +91820424,"3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid." +5460250,"N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion." +70678822,3-(4-carboxybutanamido)-1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium is a piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has a role as a hapten. It is a piperidinium ion and a quaternary ammonium ion. +135400189,"Vardenafil is the sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a N-alkylpiperazine, an imidazotriazine and a N-sulfonylpiperazine." +90658602,"(2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid is a hexonic acid derivative that is (2Z,4S,5R)-4,5,6-trihydroxyhex-2-enoic acid substituted at position 2 by an amino group. It is an alpha-amino acid and a hexonic acid derivative. It is a tautomer of a (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid zwitterion and a (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid." +41097897,(S)-methcathinone(1+) is an ammonium ion derivative that is the conjugate acid of (S)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (S)-methcathinone. It is an enantiomer of a (R)-methcathinone(1+). +14356994,"Ajugamarin A2 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide." +439400,(R)-5-phosphomevalonic acid is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has a role as a mouse metabolite. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-phosphonatomevalonate(3-). +72551489,"(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA." +91666448,(9E)-12-(phosphonooxy)octadecenoate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (9E)-12-(phosphonooxy)octadecenoic acid. +25098607,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is an amino oligosaccharide and a glucosamine oligosaccharide." +54587135,"(+)-jasplakinolide Z2 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of phenols and a methyl ester." +167508,Protoporphyrin monomethyl ester is a dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. It is a dicarboxylic acid monoester and a member of protoporphyrins. It derives from a protoporphyrin. +7428,"Methyl 3,4,5-trihydroxybenzoate is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as a plant metabolite, an anti-inflammatory agent and an antioxidant." +8890,N-(tetradecanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a tetradecanoic acid. +70679068,N-hexadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +72551530,"(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)." +453338,"12-hydroxynevirapine is a dipyridodiazepine that is nevirapine in which one of the hydrogens of the methyl group has been substituted by a hydroxy group. It is a metabolite of the anti-HIV drug, nevirapine. It has a role as a drug metabolite. It is a member of cyclopropanes, a dipyridodiazepine and an aromatic primary alcohol. It derives from a nevirapine." +25245154,Sirohydrochlorin(8-) is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a sirohydrochlorin. +21125002,"Sulfoglycochenodeoxycholic acid is a steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It has a role as a metabolite. It is a bile acid glycine conjugate, a steroid sulfate and a 7alpha-hydroxy steroid. It derives from a glycochenodeoxycholic acid." +145946120,"6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (4-hydroxybutyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil." +71581089,"Beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->4)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)." +45266798,"Phthiocerol A is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid." +638129,Mesaconic acid is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a human metabolite and a plant metabolite. It derives from a fumaric acid. It is a conjugate acid of a mesaconate(2-). +146014739,Spectinomycin(1+) is a secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate base of a spectinomycin(2+). It is a conjugate acid of a spectinomycin. +289,"Catechol is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-)." +10975,Myrcenol is a monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively. It has a role as a plant metabolite and a fragrance. It is a monoterpenoid and a tertiary alcohol. +16750024,"5-chloro-4-hydroxy-2-oxopentanoic acid is a monocarboxylic acid that is the 5-chloro derivative of 4-hydroxy-2-oxopentanoic acid. It has a role as a metabolite. It is an organochlorine compound, a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It derives from a 4-hydroxy-2-oxopentanoic acid." +5288565,(3S)-3-hydroxy-3-methylglutaryl-CoA(5-) is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA. It is a carboxylic acid anion and an acyl-CoA oxoanion. It is a conjugate base of a (3S)-3-hydroxy-3-methylglutaryl-CoA. +187238,"Iodocyanopindolol is an indole that is 1H-indole substituted at positions 2, 3 and 7 by cyano, iodo and 3-(tert-butylamino)-2-hydroxypropoxy groups respectively. It has a role as a beta-adrenergic antagonist and a serotonergic antagonist. It is a member of indoles, a nitrile, an organoiodine compound, an aromatic ether, a secondary alcohol and a secondary amino compound." +118987343,(R)-demethyl-4-deoxygadusol(1-) is an organic anion obtained by deprotonation of one of the hydroxy groups of (R)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (R)-demethyl-4-deoxygadusol. +5282073,"4',7-dihydroxyflavone is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite." +91861270,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-2-acetamido-2-deoxy-D-Gal-OH is a glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been glycosylated by an alpha-L-fucopyranosyl-(1->2) beta-D-galactopyranosyl group. It is an O-acyl carbohydrate and a glycosyl alditol derivative. +121739,Propyl decanoate is a decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a propan-1-ol. +342,M-cresol is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. +72551560,(13Z)-icosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-icosenoyl-CoA(4-). +1015,"O-phosphoethanolamine is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has a role as a human metabolite, an algal metabolite and a mouse metabolite. It is a phosphoethanolamine and a primary amino compound. It is a conjugate acid of an O-phosphonatoethanaminium(1-)." +122198229,"Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit." +167685,"(22R)-22-hydroxycholesterol is an oxysterol that is the 22R-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +70678972,Beta-D-GalpNAc-(1->3)-alpha-D-GalpNAc is an amino disaccharide comprised of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope. +39681,"Isoprothiolane is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane." +35026484,"N-arachidonoyl-L-serine(1-) is a N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-serine." +44559123,"Triptohypol E is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and an ether. It derives from a hydride of an ursane." +11966120,Sinapoyl-CoA is a trans-2-enoyl-CoA that is the S-sinapoyl derivative of coenzyme A. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a sinapoyl-CoA(4-). +72551453,"3-O-(cis-4-coumaroyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucose bearing a cis-4-coumaroyl substituent at position 3. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a cis-4-coumaric acid." +24892801,"(2R)-dihomocitric acid is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a tricarboxylic acid and a tertiary alcohol. It is a conjugate acid of a (2R)-dihomocitrate(3-)." +688362,"N,S-isopropylidene-D-penicillamine is a thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5. It has a role as an allergen." +51041754,"Comazaphilone E is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antibacterial agent, an antineoplastic agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of isochromenes, a tertiary alcohol, a member of catechols, an aromatic ether and a tertiary alpha-hydroxy ketone." +86289768,Oscr#1 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 7-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid. It is a conjugate acid of an oscr#1(1-). +69189,3-amino-3-phenylpropanoic acid is a beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is a tautomer of a 3-ammonio-3-phenylpropanoate. +82360,"Bismark brown Y is a hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has a role as a histological dye, a fluorochrome and an allergen. It contains a basic brown 1." +16723678,"Michaolide J is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, a macrocycle and a tertiary alcohol." +5246682,Melamine(1+) is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a xenobiotic metabolite. It is a conjugate acid of a melamine. +2422,"Bohemine is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor." +25243950,5-[(E)-caffeoyl]shikimate is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3 It has a role as a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 5-[(E)-caffeoyl]shikimic acid. +121225504,"11beta,13-dihydro-8-deoxylactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydro-8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid." +3038525,"VX-745 is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, a dichlorobenzene and an aryl sulfide." +5068715,Fast green FCF(2-) is an organosulfonate oxoanion obtained by the removal of three protons from Fast green FCF(1+). It is a conjugate base of a Fast green FCF(1+). +123131551,"N,N-dihydroxy-L-pentahomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxypentahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-pentahomomethioninate." +3081385,"3',5'-cyclic UMP is a 3',5'-cyclic pyrimidine nucleotide having uridine as the nucleobase. It has a role as a signalling molecule, a mammalian metabolite and a bacterial metabolite." +25058085,"Jerantinine D is an indole alkaloid that is jerantinine C substituted by an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, an epoxide, a member of phenols, a methyl ester and an organic heterohexacyclic compound. It derives from a jerantinine C." +183614,"Minquartynoic acid is a straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has a role as an antimalarial, an antineoplastic agent and an antiviral agent. It is a tetrayne, a long-chain fatty acid, an acetylenic fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid." +11453544,"Alpha-onocerin is a triterpenoid that is ethane in which each carbon has been substituted by a (1R,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, a diol and an olefinic compound." +6950574,L-o-tyrosine is a 2-hydroxyphenylalanine that has L-configuration. It has a role as a human metabolite. It is an enantiomer of a D-o-tyrosine. +56598062,"Clethroidoside D is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cyclic ether, a cyclic terpene ketone, a hexacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane." +49863985,"Epoxyazadiradione is a limonoid that is azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has a role as an anti-inflammatory agent, an insecticide and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, an epoxide and a pentacyclic triterpenoid. It derives from an azadiradione." +70698091,"Edudiol is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a polyphenol, a member of pterocarpans and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan." +23677829,Tolmetin sodium dihydrate is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a tolmetin sodium. +24779310,1-hexadecyl-2-butanoyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a butyrate ester. +5283300,(11Z)-icos-11-en-1-ol is a fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is a fatty alcohol 20:1 and a primary alcohol. +71581028,"N-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched heptasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine." +138756163,(9Z)-16-hydroxyhexadec-9-enoate is an omega-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-16-hydroxyhexadec-9-enoic acid. The major species at pH 7.3. It is an omega-hydroxy-long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-16-hydroxyhexadec-9-enoic acid. +12306070,"(-)-dihydromyricetin is the (2S,3S)-stereoisomer of dihydromyricetin. It is a dihydromyricetin and a secondary alpha-hydroxy ketone. It is an enantiomer of a (+)-dihydromyricetin." +19,"2,3-dihydroxybenzoic acid is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate." +6475924,"(E)-trans-miyabenol C is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It has a role as a plant metabolite, an antioxidant, a serotonergic antagonist, an apoptosis inducer, an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol." +6921434,(R)-3-ammonio-3-phenylpropanoate is an optically active form of 3-ammonio-3-phenylpropanoate having (R)-configuration. It is an enantiomer of a (S)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (R)-3-amino-3-phenylpropanoic acid. +91846940,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide." +5282347,"Alpha-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from Elaeis guineensis. It has a role as a neuroprotective agent and a plant metabolite. It is a tocotrienol and a vitamin E." +5281612,"Diosmetin is a monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It has a role as an antioxidant, an antineoplastic agent, a plant metabolite and a tropomyosin-related kinase B receptor agonist. It is a monomethoxyflavone, a trihydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin." +32510,"N-methyl-N-(trimethylsilyl)trifluoroacetamide is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide." +44123369,(2R)-dihomocitrate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is a conjugate base of a (2R)-dihomocitric acid. +51042405,Plakortolide R is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound. +4479243,"Homostachydrine is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite." +46873825,N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). +676443,"(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is a thiazolidinemonocarboxylic acid that is 1,3-thiazolidine substituted by geminal methyl groups at position 2 and a carboxy group at position 4 (the 4R stereoisomer). It derives from a hydride of a 1,3-thiazolidine." +9543228,"2,3-didehydropimeloyl-CoA is the S-(2,3-didehydropimeloyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a hept-2-enedioic acid and a pimeloyl-CoA. It is a conjugate acid of a 2,3-didehydropimeloyl-CoA(5-)." +124202367,"9-HEPE(1-) is a HEPE(1-) that is the conjugate base of 9-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HEPE." +183380,"Hydroxyversicolorone is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has a role as a metabolite. It is an anthrafuran, a polyphenol, a lactol and a member of p-quinones. It is a conjugate acid of a hydroxyversicolorone(1-)." +441133,"1-carbapenem-3-carboxylic acid is a carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (5R)-carbapenem-3-carboxylate." +70679130,N-2-(hydroxyicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +33624,"(S)-timolol (anhydrous) is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It is an enantiomer of a (R)-timolol." +7794,"Citronellal is a monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has a role as a metabolite and an antifungal agent. It is a monoterpenoid and an aldehyde." +122198199,2'-alpha-mannosyl-L-tryptophan zwitterion is an L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan. +25202829,N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-) is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the three diphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-diphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-diphosphate. +139036272,"(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate is a hydroperoxyicosatrienoate resulting from the deprotonation of the carboxy group of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid. The major species at pH 7.3. It is a conjugate base of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid." +5317463,"6-O-galloyl-beta-D-glucose is a a galloyl beta-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity. It has a role as a metabolite and an antihypertensive agent. It is a gallate ester and a galloyl beta-D-glucose." +14018343,16-feruloyloxypalmitic acid is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. It derives from a ferulic acid. It is a conjugate acid of a 16-feruloyloxypalmitate. +12302971,6-deoxy-beta-D-allopyranose is a deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. +72193655,"Petunidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a petunidin." +118797967,"Malvidin 3-O-{6-O-[(Z)-caffeoyl]-beta-D-glucoside} is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a malvidin and a cis-caffeic acid." +440274,"N(alpha),N(alpha)-dimethyl-L-histidine is the N(alpha),N(alpha)-dimethyl derivative of L-histidine. It has a role as a fungal metabolite. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine zwitterion." +86583497,Trihydrogen 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate is an amino sugar phosphate that is 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-). +86289723,"(2E,18R)-18-hydroxynonadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid." +11109567,"Cembra-2,7,11-triene-4,6-diol is a cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity. It has a role as an antineoplastic agent." +134716593,"Lansamide 4 is a 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone in which positions 3,4,5 and 6 have S,S,R,R stereochemistry, respectively. It has a role as a plant metabolite." +101527493,13-(octadecanoyloxy)octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 13-hydroxyoctadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-(octadecanoyloxy)octadecanoate. +5326970,"Ergosta-5,7-dien-3beta-ol is a phytosterol consiting of ergostane having double bonds at the 5,6- and 7,8-positions as well as a 3beta-hydroxy group. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a hydride of a 5alpha-ergostane." +46878584,"SL659 is the 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +12456386,Thymol sulfate is an organic sulfate of thymol. It has a role as a human xenobiotic metabolite. It is a monoterpenoid and an aryl sulfate. It derives from a thymol. It is a conjugate acid of a thymol sulfate(1-). +129011040,"Beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH." +21902650,(2E)-oct-2-enoate is a monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (2E)-oct-2-enoic acid. +25245974,UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-) is a UDP-N-acetylmuramoyl-L-alaninate(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanine. +3034010,"Orlistat is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester." +5282167,"Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a quercetin O-glucoside, a tetrahydroxyflavone and a trisaccharide derivative." +91828207,"(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate is a tetratriacontapentaenoate that is the conjugate base of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid." +246520,Cholesteryl palmitate is a cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a hexadecanoic acid. +12308635,Evomonoside is a cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. It derives from a digitoxigenin. +656979,N-acetyl-L-citrulline is the L-enantiomer of N-acetylcitrulline. It is a N-acetylcitrulline and a N-acetyl-L-amino acid. It derives from a L-citrulline. It is a conjugate acid of a N-acetyl-L-citrullinate. +547085,2-methylundec-10-enal is a monounsaturated fatty acid aldehyde that is undec-10-enal substituted at position 2 by a methyl group. It is a 2-methyl-branched fatty aldehyde and a monounsaturated fatty aldehyde. +52921997,"(4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21R-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid." +102054441,Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol. +71581235,"(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-)." +71728416,"Gastrin-34 is one of the primary forms of gastrin that is a 34-membered peptide consisting of Gln, Leu, Gly, Pro, Gln, Gly, Pro, Pro, His, Leu, Val, Ala, Asp, Pro, Ser, Lys, Lys, Gln, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence." +6438372,"S-[(2E,6E)-farnesyl]-L-cysteine is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion." +448838,"HP_dp02_0008 is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is an oligosaccharide sulfate, an unsaturated heparin disaccharide and a member of sulfamic acids. It is a conjugate acid of a HP_dp02_0008(3-)." +11444732,"Phelligridin G is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotricyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone." +90659021,"(acetamidomethyl)phosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a phosphonate(1-). It is a conjugate base of an (acetamidomethyl)phosphonic acid." +42626440,"Vanadium-51 is the stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2." +71296227,"1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). It has a role as a mouse metabolite. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(16:0/20:4). It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)." +71297915,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino nonasaccharide that is the linear pentasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched tetrasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2." +118797922,"1-[(10Z,13Z,16Z)-docosatrienoyl]-2-[(9Z,12Z)-hexadecadienoyl]-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and (9Z,12Z)-hexadecadienoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a (9Z,12Z)-hexadecadienoic acid." +40474546,"Mevinolinate is a hydroxy monocarboxylic acid anion that is the conjugate base of mevinolinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mevinolinic acid." +135403650,"Celestin blue B is an organic chloride salt composed of 1-carbamoyl-7-(diethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a Celestin blue B(1+)." +3082152,"3-oxohexanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoyl-CoA and a 3-oxohexanoic acid. It is a conjugate acid of a 3-oxohexanoyl-CoA(4-)." +135566892,7-carboxy-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine. +70697728,"3,15-di-O-propionylbruceolide is a quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a diol. It derives from a bruceolide." +6050,"Tributyrin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a protective agent, an apoptosis inducer, a prodrug and an antineoplastic agent. It is a triglyceride and a butyrate ester. It derives from a butyric acid." +71297363,Alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an alpha-D-Manp-(1->6)-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the dimannopyranosyl group is attached to the diacetylchitobiose moiety by beta-(1->4) glycosidic bond. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. +22377415,Aluminium sulfate octadecahydrate is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous). +20849110,2-aminomuconate(2-) is dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid and a 2-ammoniomuconate(1-). +18622944,18-methylicosan-1-ol is a long-chain primary fatty alcohol that is icosan-1-ol substituted by a methyl group at position 18. It derives from an icosan-1-ol. +490,Phosphonoacetaldehyde is a phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position. It has a role as a mouse metabolite. It derives from a phosphonic acid and an acetaldehyde. It is a conjugate acid of a phosphonoacetaldehyde(1-). +5322095,"1,2,3-trilinoleoylglycerol is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linoleic acid. It has a role as a mouse metabolite. It is a triglyceride, a TG(18:2/18:2/18:2) and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid." +5459905,N-formylanthranilate is an amidobenzoate consisting of anthranilate carrying an N-formyl group. It has a role as a human metabolite. It derives from an anthranilate. It is a conjugate base of a N-formylanthranilic acid. +11380214,"(1R,2R,4S,5S,6R,7S)4,5-epoxygermacra-9Z-en-1,2,6-triol is a germacrane sesquiterpenoid that is 4,5-epoxygermacra-9Z-ene substituted by hydroxy groups at positions 1, 2 and 6. Isolated from Santolina insularis, it exhibits cytotoxicity against human colon carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a germacrane sesquiterpenoid, a triol and an epoxide." +118797941,"Tarocin A2 is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, a member of isoquinolines, an oxazolidinone and a N-acylurea. It derives from an oxazolidin-2-one." +91972202,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a tetradecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide." +23682805,"Sodium globostellatate A is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate A(1-)." +5281707,"Coumestrol is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It derives from a coumestan." +129011068,1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-) is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of any 1-(1Z-octadecenyl)-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate. +135563728,"(16S)-deshydroxymethyl-stemmadenine is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16S)-deshydroxymethyl-stemmadenine(1+)." +6857430,Arsenite(2-) is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is an arsenite ion and a divalent inorganic anion. It is a conjugate base of an arsenite(1-). It is a conjugate acid of an arsenite(3-). +25244889,Cis-dihomoaconitate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-dihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-dihomoaconitic acid. +135883862,"Remazole orange-3R(2-) is the organosulfonate oxoanion that is the dianionic form of the azo dye remazole orange-3R. It has a role as a dye. It is an organosulfonate oxoanion, an azo compound and a sulfone." +70678612,"Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)." +71297406,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino heptasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is an amino heptasaccharide and a glucosamine oligosaccharide. +4613280,"Dehydroascorbic acid dimer is an organic heteropentacyclic compound obtained by cyclodimerisation of ascorbic acid. It is an organic heteropentacyclic compound, a tetrol and a cyclic hemiketal." +446155,"(3R,5S)-fluvastatin is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin." +129320446,"Tsukubadiene is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a carbotricyclic compound and a polycyclic olefin." +90658461,"N-hydroxy-L-dihomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxydihomomethioninate. It is a conjugate base of a N-hydroxy-L-dihomomethionine." +10506988,N-hexadecanoylphytosphingosine is a phytoceramide compound having a hexadecanoyl group attached to the nitrogen atom. It is a N-acylphytosphingosine and a N-palmitoyl-sphingoid base. +101761,"Erythrodiol is a pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol, a secondary alcohol and a diol. It derives from a beta-amyrin." +6921591,(R)-dichlorprop(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (R)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (R)-dichlorprop. It is an enantiomer of a (S)-dichlorprop(1-). +10303,"Methyl red is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has a role as a dye. It is a member of azobenzenes, a monocarboxylic acid and a tertiary amino compound. It is a conjugate acid of a methyl red(1-)." +161532,"Desferrioxamine E is a cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has a role as a siderophore, a bacterial metabolite, a marine metabolite and an antineoplastic agent. It is a cyclic desferrioxamine, a macrocycle and a cyclic hydroxamic acid. It is a conjugate acid of a desferrioxamine E(3-)." +122706347,"4-de(dimethylamino)-4-oxoanhydrotetracycline(1-) is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-de(dimethylamino)-4-oxoanhydrotetracycline." +11963579,Sodium nitroprusside is an organic sodium salt that is the disodium salt of nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a nitroprusside. +118796913,19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP. +11807837,(5alpha)-androst-3-en-17-one is an androstanoid that is (5alpha)-androst-3-ene substituted by an oxo group at position 5. It has a role as a human metabolite. It is a 17-oxo steroid and an androstanoid. +16743993,"1,6,7-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,2)-4-(3-methylbut-2-enyl)xanthone is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5, 8 and 9, geminal methyl groups at position 2 and a prenyl group at position 12. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of pyranoxanthones." +25245502,N(tele)-methylhistaminium is conjugate acid of N(tele)-methylhistamine. It has a role as a human metabolite. It is a conjugate acid of a N(tele)-methylhistamine. +126843451,"Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]5NH2 is an alpha-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative." +15301053,5-hydroxypseudobaptigenin is a member of the class of 7-hydroxyisoflavones that is pseudobaptigenin substituted by hydroxy group at position 5. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It derives from a pseudobaptigenin. It is a conjugate acid of a 5-hydroxypseudobaptigenin(1-). +131708334,"1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate." +13754,Diazoxon is an organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite. It is an organic phosphate and a member of pyrimidines. +11674113,"5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)aniline. It is an aromatic amide, an organofluorine compound and a member of pyrazoles." +179344,"Eslicarbazepine acetate is the acetate ester, with S configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy. It has a role as an anticonvulsant and a drug allergen. It is an acetate ester, a dibenzoazepine, a carboxamide and a member of ureas. It derives from a licarbazepine." +6419835,"(-)-catechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of (-)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-catechin and a gallic acid. It is an enantiomer of a (+)-catechin-3-O-gallate." +7219,1H-indene is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene. +135926534,GDP-beta-L-colitose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-beta-L-colitose. It is a conjugate base of a GDP-beta-L-colitose. +67000,"1-(hydroxymethyl)-5,5-dimethylhydantoin is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has a role as an antimicrobial agent. It is an imidazolidine-2,4-dione and a hemiaminal." +91828305,"12alpha-hydroxy-3-oxo-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid." +11979367,"Monardaein is an anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has a role as a plant metabolite. It derives from a pelargonidin." +8420,Naphthalene-2-sulfonic acid is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic. +72193660,"7-O-(6-sinapoylglucosyl)isoscoparin is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin and a trans-sinapic acid." +4875,Potassium iodide is a metal iodide salt with a K(+) counterion. It is a scavenger of hydroxyl radicals. It has a role as a radical scavenger and an expectorant. It contains an iodide. +4919,"Procyclidine is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines." +68401,Pyrimidin-2-ol is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has a role as a Lewis base and an electron donor. +3675067,"7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid." +5401,"Terazosin is a member of quinazolines, a member of piperazines, a member of furans and a primary amino compound. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist." +5281915,"Coenzyme Q10 is a ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has a role as a human metabolite and an antioxidant." +46224571,"Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown." +9931954,"Rucaparib is a member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azepinoindole, a member of caprolactams, an organofluorine compound and a secondary amino compound. It is a conjugate base of a rucaparib(1+)." +149755,"Aclacinomycin T is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester, a polyketide, a member of phenols and a tertiary alcohol. It derives from an aklavinone. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T zwitterion." +53356208,"(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a member of benzoic acids, a primary alcohol and a secondary alcohol." +24883430,Cis-dec-4-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-4-decenoic acid. +107646,"Thiamethoxam is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant, a xenobiotic and a neonicotinoid insectide. It is an oxadiazane, a member of 1,3-thiazoles, an organochlorine compound and a 2-nitroguanidine derivative. It derives from a 2-chlorothiazole." +7543,"4,4'-methylene-bis-(2-chloroaniline) is a chloroaniline that consists of two 2-chloroaniline units joined by a methylene bridge. It has a role as a metabolite." +42636949,"Elaeodendroside V is a cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite. It is a steroid lactone, a cardenolide glycoside and a hydroxy steroid. It derives from a sarmentologenin." +53262339,3-hydroxyisovaleryl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is a conjugate base of a 3-hydroxyisovaleryl-CoA. +132472353,"(8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-) is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid." +86289230,(3S)-3-hydroxy-L-lysine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-lysine. +441802,"Isobrucein A is a quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone." +46931153,"Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +5318767,"Kaempferol-3-rutinoside is a kaempferol O-glucoside that is kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a rutinoside, a trihydroxyflavone, a disaccharide derivative and a kaempferol O-glucoside." +25244267,Oxalatosuccinate(3-) is a tricarboxylic acid trianion that is the conjugate base of oxalosuccinic acid. It has a role as a fundamental metabolite. It is a conjugate base of an oxalosuccinic acid. +53480926,2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion. +70678876,"Alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp is a linear trisaccharide comprised of mannose, rhamnose and galactose residues linked alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue." +23657844,Beta-D-fructuronic acid is the beta anomer of D-fructofuranuronic acid. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructuronate. +44260139,N-oleoylsphinganine-1-phosphocholine is an N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of oleic acid with the amino group of sphinganine-1-phosphocholine. It has a role as a mouse metabolite and a rat metabolite. It derives from an oleic acid. +137553763,N(delta)-hydroxy-N(omega)-methyl-L-citrulline zwitterion is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion. +86290199,"11-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a conjugate base of an 11-PAHSA." +101796,Oxythiamine chloride hydrochloride is a hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine chloride. +43672,"Piperacillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a piperacillin(1-)." +86289892,"Ibha#24 is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a (3R,13R)-3,13-dihydroxymyristic acid and a bhas#24." +70789013,Halistanol sulfate G(3-) is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid G. It is a conjugate base of a halistanol sulfonic acid G. +53355693,"(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a benzoate ester, an epoxide, a lathyrane diterpenoid and an acetate ester." +53477655,"(2R,5Z)-4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid is a 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has a role as a bacterial metabolite. It is a member of 1,3-thiazoles, a monocarboxylic acid, a phosphate monoester and an olefinic compound." +240767,"Fluorometholone acetate is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It derives from a Delta(1)-progesterone and a fluorometholone." +135398601,"2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-)." +100927890,"11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid is a trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate." +462371,"Thionine cation is the cationic form of 3,7-diaminophenothiazine. It has a role as a fluorochrome. It is an organic heterotricyclic compound and an organic cation." +25245147,"(3E,5Z)-tetradecadienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E,5Z)-tetradecadienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z)-tetradecadienoyl-CoA." +6214,Hexachloroethane is a member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has a role as a carcinogenic agent and a refrigerant. It is a chlorocarbon and a member of chloroethanes. +5460865,D-glutaminium is an optically active form of glutaminium having D-configuration. It is a conjugate acid of a D-glutamine. It is an enantiomer of a L-glutaminium. +15294098,"Monacolin L is a polyketide that is 1-ethyl-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalene in which one of the methyl hydrogens from the ethyl group is replaced by a 4-hydroxy-6-ketopyran-2-yl group. It has a role as an anticholesteremic drug, an Aspergillus metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a polyketide, a secondary alcohol, a member of 2-pyranones and a member of hexahydronaphthalenes." +71306330,"Nerolidol glycoside is a tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has a role as a metabolite and a hypoglycemic agent. It is a farnesane sesquiterpenoid and a tetrasaccharide derivative. It derives from a nerolidol." +440259,"N(3)-oxalyl-L-2,3-diaminopropionic acid is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It derives from a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)." +45266755,ADP-D-ribose 1''-phosphate(4-) is tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an ADP-D-ribose 1''-phosphate. +17676,"Acetophenazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine and a N-(2-hydroxyethyl)piperazine. It derives from a 10H-phenothiazine." +101941854,11-cis-retinyl tetradecanoate is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 11-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from an 11-cis-retinol. +19861,"Azatadine is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine." +25429,"Carbendazim is a member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. It has a role as an antinematodal drug, a metabolite, a microtubule-destabilising agent and an antifungal agrochemical. It is a carbamate ester, a member of benzimidazoles, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide. It derives from a 2-aminobenzimidazole." +71464650,"Ala-Leu-Asp-Asp is a tetrapeptide composed of L-alanine, L-leucine, and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-leucine." +104809,Acridine half-mustard dihydrochloride is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+). +129626793,"2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion." +135510645,"4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate is a pteroate and a member of pteroates. It is a conjugate base of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate." +70679185,N-nonadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +101148,4-methoxy-alpha-methylbenzyl alcohol is a member of the class of benzyl alcohols that is alpha-methylbenzyl alcohol substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of benzyl alcohols. +5364932,"Thiofanox is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime." +25203537,D-lysopine dizwitterion is a D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is a tautomer of a D-lysopine. +441373,"Merbromin is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It contains a 2,7-dibromo-4-hydroxymercurifluorescein(2-)." +86289151,"1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)." +51668707,"(1S,2S,5R)-AH23848(1-) is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1S,2S,5R)-AH23848. It is a conjugate base of a (1S,2S,5R)-AH23848. It is an enantiomer of a (1R,2R,5S)-AH23848(1-)." +25244634,Presqualene diphosphate(3-) is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate. +41322,Benzo[a]pyrene diol epoxide I is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene. +5460969,D-cysteinate(1-) is the D-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteine and a D-cysteine zwitterion. It is a conjugate acid of a D-cysteinate(2-). It is an enantiomer of a L-cysteinate(1-). +134692094,"5-hydroxy-8-methoxy-4-phenylisoquinolin-1(2H)-one is an isoquinolinol that is 5-hydroxyisoquinolin-1(2H)-one which has been substituted at positions 4 and 8 by phenyl and methoxy groups, repectively. Isolated from the fermentation of an endophytic fungus Penicillium sp. R22 in Nerium indicum. It displayed weak antibacterial activity. It has a role as an antifungal agent and a fungal metabolite. It is an isoquinolinol and an aromatic ether." +53262275,L-erythro-3-methylmalyl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid. It is a conjugate acid of a L-erythro-3-methylmalyl-CoA(5-). +11295,"Malachite green cation is an iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye. It has a role as a fluorochrome, an antibacterial drug and an antifungal drug." +54685921,Hispidin is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has a role as an antioxidant and a fungal metabolite. It is a member of phenols and a member of 2-pyranones. +83823,"Orphenadrine citrate is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine." +92136130,D-3-sulfolactaldehyde(1-) is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has R-configuration. It is a conjugate base of a D-3-sulfolactaldehyde. It is an enantiomer of a L-3-sulfolactaldehyde(1-). +4906,Prilocaine is an amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a monocarboxylic acid amide. +11966292,"(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside is a monosaccharide derivative that is (-)-11-hydroxy-9,10-dihydrojasmonic acid attached to a beta-D-glucopyranosyl residue at position 11 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a dihydrojasmonic acid. It derives from a (-)-11-hydroxy-9,10-dihydrojasmonic acid." +72551550,"(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA." +99223,M-methylhippuric acid is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It derives from a N-benzoylglycine. +72551462,"(3R,13Z)-3-hydroxydocosenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxydocosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxydocosenoyl-CoA(4-)." +9800579,"Etiocholanolone hemisuccinate is a sterol ester that is the O-succinoyl derivative of etiocholanolone. It is a 17-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate." +7172291,"Trans-2,3-epoxysuccinate(2-) is dicarboxylate anion of trans-2,3-epoxysuccinic acid. It is a dicarboxylic acid dianion, an epoxide and a C4-dicarboxylate. It derives from a succinate(2-). It is a conjugate base of a trans-2,3-epoxysuccinic acid." +25320777,"(14S,15R)-EET(1-) is a 14,15-EET(1-) that is the conjugate base of (14S,15R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S,15R)-EET. It is an enantiomer of a (14R,15S)-EET(1-)." +124081728,"12-epi-hapalindole U is a tetracyclic hapalindole that is hapalindole U in which the carbon bearing the vinyl group has S configuration instead of R. It is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole." +91846615,Beta-D-Galp-(1->3)-[beta-D-Galp-(1->6)]-beta-D-Galf is a galactotriose that is beta-D-galactofuranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by beta-D-galatopyranosyl residues. +11965427,"Lifitegrast is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). It has a role as an anti-inflammatory drug and a lymphocyte function-associated antigen-1 antagonist. It is a L-phenylalanine derivative, a sulfone, a N-acyl-L-alpha-amino acid, a member of isoquinolines and a member of 1-benzofurans." +23259924,"Chaetoglobosin G is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +475277,Cinnamtannin B-1 is a proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite. +22298939,3-dehydro-4alpha-methylzymosterol is a 3-dehydro-4-methylzymosterol in which the methyl substituent at position 4 has alpha configuration. It is an intermediate in the biosynthesis of cholesterol. +16069302,"7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. It derives from an alloxanthine." +969472,"Eszopiclone is the (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use. It has a role as a sedative and a central nervous system depressant. It is an enantiomer of a (5R)-zopiclone." +86289574,"5-(2-oxopropylideneamino)-6-D-ribitylaminouracil is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and methylglyoxal. It has a role as an antigen." +10413638,"5-hydroxy-2-methylchromone-7-O-rutinoside is a disaccharide derivative that consists of 5-hydroxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromones, a disaccharide derivative, a member of phenols and a rutinoside." +11966139,3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid. It derives from a propionyl-CoA. +52921632,[8)-alpha-Neu5Pr-(2->]5 is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 5). It is an [8)-alpha-Neu5Pr-(2->]n and an amino pentasaccharide. +70678856,PppA2'p5'A2'p5'A is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has a role as a protein synthesis inhibitor. +91825563,"Trichagmalin D is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid." +98569,"2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound and a tertiary amino compound." +54765,"Bambuterol hydrochloride is the hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as an anti-asthmatic drug, a bronchodilator agent, a prodrug, a beta-adrenergic agonist, a sympathomimetic agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a hydrochloride, a carbamate ester and a member of phenylethanolamines. It contains a bambuterol." +46907933,(R)-oleoylcarnitine is an O-acyl-L-carnitine in which the acyl group is specified as oleoyl. It has a role as a human metabolite and a glycine transporter 2 inhibitor. It derives from an oleic acid. +5280411,"(15Z)-12-oxophyto-10,15-dienoic acid is an unsaturated fatty acid, a carbocyclic fatty acid and an oxo carboxylic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoate." +3085401,"3-decanoyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl decanoate. It is a 3-acyl-sn-glycerol and a 1-monodecanoylglycerol. It is an enantiomer of a 1-decanoyl-sn-glycerol." +53262739,"Minabeolide 1 is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26. Isolated from Paraminabea acronocephala, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid." +25093352,N-(1-acetylpiperidin-4-yl)-N'-[4-(trifluoromethoxy)phenyl]urea is a phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. +70697751,"Floribundasaponin A is a spirostanyl glycoside that is pennogenin attached to a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the stem bark of Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a spirostanyl glycoside, a 17alpha-hydroxy steroid, a beta-D-glucoside and a monosaccharide derivative. It derives from a pennogenin." +11989,"2-methylthio-1,3-benzothiazole is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole." +5473758,Dithiazanine is a cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has a role as a fluorochrome and an anthelminthic drug. It is a member of benzothiazoles and a benzothiazolium ion. +71627231,"(10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-)." +454,"Octanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde." +25201427,(KDO)2-(lauroyl)-lipid IVA is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-(lauroyl)-lipid IVA(6-). +53355343,"Ananolignan G is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a propanoate ester." +51042406,"Plakortolide S is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols." +25245208,2-caffeoylisocitrate(3-) is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is a conjugate base of a 2-caffeoylisocitric acid. +70680312,"Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide (tetradecasaccharide) consisting of three trisaccharide units, each consisting of two beta-D-galactose residues and one N-acetyl-beta-D-glucosamine residue all linked (1->4), two of the units of which are linked (1->2) and (1->4) to a single alpha-D-mannose residue and the other linked (1->2) to another alpha-D-mannose residue, with the two mannose residues being linked (1->3) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide." +70678742,"Surugapyrrole B is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative." +441487,Alpha-L-Arap-(1->6)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose. +70679049,3-dehydrohexadecasphinganine is a sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is a conjugate base of a 3-dehydrohexadecasphinganine(1+). +70680256,"Capilliposide B is a triterpenoid saponin that consists of anagalligenin A substituted by a caproyl group at position 22 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety at position 3 via a glycosidic linkage. It is isolated from the whole plants of Lysimachia capillipes and has been shown to exhibit potent cytotoxicity against human A-2780 cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a hexacyclic triterpenoid, a bridged compound, a lactol, an alpha-L-arabinopyranoside, a cyclic ether, a diol, a secondary alcohol, a triterpenoid saponin and a hexanoate ester. It derives from an anagalligenin A. It derives from a hydride of an oleanane." +124202350,Linalool 6-hydroperoxide is linalool hydroperoxide where the hydroperoxy group is located at position 6 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has a role as an allergen. +2378,1-[biphenyl-4-yl(phenyl)methyl]imidazole is a member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is a member of imidazoles and a member of biphenyls. +9547171,"1,2-dilauroyl-sn-glycero-3-phosphate is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphate(2-)." +73641,"Arjunolic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane." +10885,"Isobutyl butyrate is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It derives from an isobutanol." +2879,"P-cresol is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite." +23615187,"(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate is the conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It is a conjugate base of a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid." +71728426,Holothurin A4(1-) is a organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A4 acid. It is a conjugate base of a holothurin A4 acid. +7018721,Ophthalmic acid is a L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has a role as a biomarker and a human metabolite. +46173481,D-alanyl-(R)-lactic acid zwitterion is a zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of D-alanyl-(R)-lactic acid. The major species at pH 7.3. It is a tautomer of a D-alanyl-(R)-lactic acid. +3702,"Indapamide is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It derives from a benzamide." +52921669,Alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->4)-D-Galp is an amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal. It is an amino trisaccharide and a galactosamine oligosaccharide. +137849,Acetyl is an organic radical derived from acetaldehyde. It has a role as a human xenobiotic metabolite. It derives from an acetaldehyde. +91972245,2''-O-glutaryl-ADP-D-ribose(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-glutaryl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-glutaryl-ADP-D-ribose. +25116871,1-O-(alpha-D-galactopyranosyl)-N-[6-(4-methoxyphenyl)hexanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-methoxyphenyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +70678655,"Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative." +82395,Ethyl 4-oxobutanoate is a carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol. It has a role as a metabolite. It is an aldehyde and a carboxylic ester. It derives from a succinic semialdehyde and an ethanol. +50909874,Alpha-L-Rhap-(1->4)-D-ribitol is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has a role as a hapten. It derives from a ribitol. +34312,"Oxcarbazepine is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group." +444795,"All-trans-retinoic acid is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate." +126961080,8-amino-8-demethylriboflavin 5'-phosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from an 8-amino-8-demethylriboflavin(1-). It is a conjugate base of an 8-amino-8-demethylriboflavin 5'-phosphate. +91849865,Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Galp is a trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-D-galactose. +443979,"Bolandiol dipropionate is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol." +24779073,"1-arachidonoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at position 1 and 2 are specified as arachidonoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (20:4/16:0). It derives from a hexadecanoic acid and an arachidonic acid." +6338,"Chloroethene is a monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. It has a role as a carcinogenic agent. It is a member of chloroethenes, a monohaloethene and a gas molecular entity." +71448923,"(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-)." +72551466,"(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)." +10237,"Bicuculline is a benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. It has a role as an agrochemical, a central nervous system stimulant, a GABA-gated chloride channel antagonist, a neurotoxin and a GABAA receptor antagonist. It is an isoquinoline alkaloid, a member of isoquinolines and a benzylisoquinoline alkaloid." +44629456,"Erythromycin A(1+) is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an erythromycin A." +10742,"Syringic acid is a dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has a role as a plant metabolite. It is a member of benzoic acids, a dimethoxybenzene and a member of phenols. It derives from a gallic acid. It is a conjugate acid of a syringate." +121596193,"Triptofordin C 2 is a dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has a role as an antiviral agent and a plant metabolite. It is a bridged compound, a benzoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, an organic heterotricyclic compound, an oxacycle and a tertiary alcohol." +11115357,"Somocystinamide A is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has a role as a metabolite and an antineoplastic agent. It is an organic disulfide, a member of acetamides, a secondary carboxamide and a tertiary carboxamide." +3025,"Cinchocaine is a monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has a role as a topical anaesthetic. It is a monocarboxylic acid amide, a tertiary amino compound and an aromatic ether." +23623868,"Isobornyl formate is a bornane monoterpenoid that is isoborneol in which the hydroxy hydrogen has been replaced by a formyl group. It has a role as a plant metabolite. It is a bornane monoterpenoid, a bridged compound and a formate ester. It derives from a borneol." +132282062,8-hydrazinocarbonyloctyl 2-O-methyl-alpha-L-rhamnoside is a glycoside consisting of an alpha-L-rhamnosyl residue glycosidically linked to an 8-hydrazinocarbonyloctyl group and which carries at O-2 a methyl substituent. It is a glycoside and a carbohydrazide. It derives from an alpha-L-rhamnopyranose. +126456522,"5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5,6-EET. It is a conjugate acid of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-)." +139036265,"Gln-Lys-Arg is a tripeptide composed of L-glutamine, L-lysine, and L-arginine units joined in sequence by peptide linkages. It has a role as a metabolite." +5790,"Floxuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has a role as an antineoplastic agent, an antimetabolite, an antiviral drug and a radiosensitizing agent. It is a pyrimidine 2'-deoxyribonucleoside, an organofluorine compound and a nucleoside analogue." +44140624,Calcium green 1 is a xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye and an organic potassium salt. It contains a calcium green 1(6-). It derives from a fluorescein. +70678623,"N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol." +3081361,"Vandetanib is a quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is an aromatic ether, a secondary amine, a member of quinazolines, a member of piperidines, an organobromine compound and an organofluorine compound." +21602383,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc and an alpha-D-Galp-(1->4)-beta-D-Galp." +8685,Dibutyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dibutyldithiocarbamate. +56329,"Cilazapril monohydrate is a hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It contains a cilazapril." +65106,"Chlorin is a tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin. It is a tetrapyrrole fundamental parent and a member of chlorins." +16759351,"5-HETrE is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid." +70678889,"Beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is an amino oligosaccharide that is a branched decasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc tetrasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide." +444888,"O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol." +86289956,Agrocinopine B is a member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a beta-D-fructofuranose and a L-arabinopyranose. +4247,"Monodansylcadaverine is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. It has a role as a fluorochrome, a protective agent and an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a sulfonamide, an aminonaphthalene, a tertiary amino compound and a primary amino compound. It derives from a cadaverine." +5718955,"N-{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}-2,2-diphenylacetamide is a a monocarboxylic acid amide that is 2,2-diphenylacetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl group. It is an enone, a monocarboxylic acid amide and an aromatic ketone." +132472368,Glucuronoxylan 4-O-methyl-D-glucuronate polyanion is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan 4-O-methyl-D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a glucuronoxylan 4-O-methyl-D-glucuronate. +5311100,"Fluprostenol is an organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea. It has a role as an antiglaucoma drug, an antihypertensive agent, a prostaglandin receptor agonist, a female contraceptive drug and an abortifacient. It is a prostaglandins Falpha, a hydroxy monocarboxylic acid and a member of (trifluoromethyl)benzenes." +135440067,"Queuine(1+) is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a queuine." +11261310,"Chaetoglobosin Q is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone." +9543137,2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA. It is a conjugate acid of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-). +76958643,"Oligomycin D is an oligomycin with formula C44H72O11 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is an oligomycin, a pentol, a triketone and an antibiotic antifungal agent." +5459768,"(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid is a hydroxy monocarboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate." +91848664,Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-D-Galp is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-acetyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to D-galactose. It has a role as an epitope. +86289605,"L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo is a linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence." +440664,"5,6beta-epoxy-5beta-cholestane is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has a role as a mouse metabolite. It derives from a hydride of a 5beta-cholestane." +440452,(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid is a cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position. It is a conjugate acid of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-). +10415542,"1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 22:6 in which the remaining acyl group is (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl. It has a role as a human metabolite and a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +24896704,"Aplysinoplide A is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol." +8682,"Oxythiamine(1+) is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist." +145864721,Digitoxin(1-) is an organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is a conjugate base of a digitoxin. +5280724,15(S)-HETE is an optically active form of 15-HETE having 15(S)-configuration.. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 15(S)-HETE(1-). It is an enantiomer of a 15(R)-HETE. +9820848,"Topopyrone A is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by a chloro group at position 10, hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones." +25203502,N(1)-acetylspermidinium(2+) is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine. +138911125,Myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. +24085,"Mercury dichloride is a mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has a role as a sensitiser." +72551503,"(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)." +61439,Tetrachloropalladate(2-) is a perchlorometallate anion having four chlorines and palladium(II) as the metal component. It is a perchlorometallate anion and a palladium coordination entity. +70680272,"N'-monoacetylchitobiose-6'-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of N-monoacetylchitobiose-6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the free amino group; major species at pH 7.3. It is a conjugate base of a N'-monoacetylchitobiose-6'-phosphate." +3213,"Ellipticine is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid." +5281628,"Hispidulin is a monomethoxyflavone that is scutellarein methylated at position 6. It has a role as an apoptosis inducer, an anti-inflammatory agent, an antioxidant, an anticonvulsant, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a scutellarein." +138911131,"Myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. It derives from a myricetin 3-O-beta-D-glucopyranoside(1-). It is a conjugate base of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside." +18536633,"SB-284851-BT is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(3,5-dimethylphenoxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase and BRD4. It has a role as a bromodomain-containing protein 4 inhibitor and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, an aryloxypyrimidine and a piperidinylimidazole." +500472,Isoflavan is the simplest member of the class of isoflavans that is chromane substituted by a phenyl substituent at position 3. +5284603,"Oxycodone is a semisynthetic opioid of formula C18H21NO4 that is derived from thebaine. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist and an antitussive. It is an organic heteropentacyclic compound and a semisynthetic derivative. It derives from a thebaine. It is a conjugate base of an oxycodone(1+). It derives from a hydride of a morphinan." +84098,"Isoxaflutole is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a proherbicide and an agrochemical. It is a member of cyclopropanes, a member of isoxazoles, an aromatic ketone, a member of (trifluoromethyl)benzenes and a sulfone." +131801226,Phosphomycoketide C32(2-) is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a phosphomycoketide C32. +451415,"Aclacinomycin A is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, an antineoplastic agent and a bacterial metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a polyketide, a member of phenols, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion." +7318,5-nitrosalicylic acid is a monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group. It is a monohydroxybenzoic acid and a member of 4-nitrophenols. It is a conjugate acid of a 5-nitrosalicylate. +9547169,"1,2-ditetradecanoyl-sn-glycerol-3-phosphate is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as tetradecanoyl (myristoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-)." +637098,"(2R,3R)-trans-delta-viniferin is a stilbenoid that is the (2R,3R)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3S)-trans-delta-viniferin." +1269845,Thiouracil is a nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has a role as an antithyroid drug and a metabolite. It is a thiocarbonyl compound and a nucleobase analogue. It derives from a uracil. +56666806,"3beta,22S-dihydroxytirucalla-7,24-dien-23-one is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a secondary alpha-hydroxy ketone." +91861788,"4,6-dideoxy-alpha-L-xylo-hexopyranosyl-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-hexopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc." +11055,Primetin is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has a role as a plant metabolite. +72551428,"24,25-epoxytirucall-7-ene-3,23-dione is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid." +6098167,"(R)-oxybutynin is a 4-(diethylamino)but-2-yn-1-ol that has R configuration. It is responsible for virtually all of the antimuscarinic activity of (racemic) oxybutynin. It has a role as a cholinergic antagonist, a calcium channel blocker and a local anaesthetic. It is an enantiomer of an esoxybutynin." +136026468,2-(4-hydroxybenzyl)quinazolin-4(3H)-one is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has a role as a Penicillium metabolite. It is a member of quinazolines and a member of phenols. +1647,"Beta-aminopropionitrile is an aminopropionitrile carrying an amino group at the beta-position. It has a role as a plant metabolite, an antineoplastic agent, an antirheumatic drug and a collagen cross-linking inhibitor. It is a conjugate base of a beta-ammoniopropionitrile." +3010290,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an eleven-membered branched mannooligosaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a glucosamine oligosaccharide and a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc. +71768065,"Rotiorinol B is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9 a 5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound, a methyl ketone and a tertiary alcohol." +707029,"(S)-selisistat is a 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide that has S configuration It is the active enantiomer. It has a role as a Sir1 inhibitor. It is an enantiomer of a (R)-selisistat." +44586905,"Chaetoxanthone A is a bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer). It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, an organic heteropentacyclic compound, a cyclic ketone, a bridged compound and a cyclic ketal." +24843,Magnesium sulfate heptahydrate is a hydrate that is the heptahydrate form of magnesium sulfate. It has a role as a laxative and a cathartic. It is a magnesium salt and a hydrate. It contains a magnesium sulfate. +5605,"Ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate is a carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid. It is a member of triazoles, a dichlorobenzene, a dioxolane, a cyclic ketal, an aryl sulfide and a carbamate ester." +56927719,"DTDP-alpha-D-mycaminose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-mycaminose." +70698332,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino heptasaccharide comprising alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected via (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) linkages. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide." +10456782,"2,3-didodecanoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as lauroyl (dodecanoyl). It is a 2,3-diacyl-sn-glycerol and a didodecanoylglycerol." +10258888,"Dicerandrol A is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetoxy groups at C-5 and C-5', hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl groups at C-10a and C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of xanthones, a biaryl, an acetate ester, a polyphenol and a primary alcohol." +91828280,(3S)-3-hydroxydocosanoyl-CoA is a 3-hydroxydocosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxydocosanoic acid. It is a 3-hydroxydocosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxydocosanoyl-CoA(4-). +70678861,S-adenosyl-L-homocysteinate is a L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has a role as a fundamental metabolite. It is a conjugate base of a S-adenosyl-L-homocysteine. +10699688,"Gaudichaudiic acid F is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteroheptacyclic compound, an oxo monocarboxylic acid, a cyclic ether, a cyclic ketone, a bridged compound and an alpha,beta-unsaturated monocarboxylic acid." +122083,Deoxyhypusine is an L-lysine derivative in which the N(6) of the lysine is substituted with a 4-aminobutyl group. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a hypusine. +56925919,"Glycycarpan is a member of the class of pterocarpan that is a cis-pterocarpan substituted by a hydroxy group at position 9, a 3-hydroxy-3-methylbutyl group at position 8, a methoxy group at position 1 and a dimethylpyran ring fused across positions 2 and 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether." +4519554,Aspartate(2-) is a C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and an aspartate. It is a conjugate base of an aspartate(1-). +135911924,"5,6,7,8-tetrahydropterin-6-carboxylate is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3." +22022579,2-aminoacrylate is the conjugate base of 2-aminoacrylic acid; major species at pH 7.3. It is a conjugate base of a 2-aminoacrylic acid. +6857383,"2-exo-hydroxy-1,8-cineole is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration)." +21475669,1-(5-carboxypentyl)pyrraline is a pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is a carboxylic acid and a N-substituted pyrraline. +70680317,"Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +11566378,"14-HDoHE is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid bearing an additional 14-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a 14-HDoHE(1-)." +6538897,"1-azakenpaullone is an organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and a Wnt signalling activator. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a lactam and an organobromine compound." +10485310,"1-hexadecyl-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:5 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It is a phosphatidylcholine O-36:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid." +71777598,"4-hydroxymidazolam beta-D-glucuronide is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 4-hydroxymidazolam. It has a role as a drug metabolite and a human urinary metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 4-hydroxymidazolam." +57506228,"(-)-minovincinine is a monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an alkaloid ester, a secondary alcohol, an Aspidosperma alkaloid, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-minovincinine(1+). It is an enantiomer of a (+)-minovincinine." +14605557,"Gibberellin A68 is a C19-gibberellin, initially identified in Malus sylvestris. It differs from gibberellin A1 in the absence of an OH group at C-7 and the presence of a double bond between C-3 and C-4 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +15694667,"7'-hydroxyabscisic acid is an oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a 2-cis-abscisic acid." +14285,Nitrocyclohexane is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon. +27195,"Benodanil is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of aniline. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an anilide, an organoiodine compound and a benzanilide fungicide." +168060,"Magnesium dichloride monohydrate is a hydrate that is the monohydrate form of magnesium dichloride. It is a hydrate, an inorganic chloride and a magnesium halide. It contains a magnesium dichloride." +5328791,"Alpha-cyano-4-hydroxycinnamic acid is a monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has a role as a MALDI matrix material. It is a nitrile, a member of phenols and a monohydroxycinnamic acid." +131708293,"Urolithin A 8-O-glucuronide is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 8 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols." +16960,"Dexbrompheniramine is the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent." +20848962,Beta-muricholate is a bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3. It is a conjugate base of a beta-muricholic acid. +4107891,"N-(2-furoyl)glycinate is a monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(2-furoyl)glycine." +44332930,(R)-SKF 38393(1+) is an organic cation obtained by protonation of the secondary amino function of (R)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-SKF 38393. It is an enantiomer of a (S)-SKF 38393(1+). +3713,3-(indol-3-yl)propyl phosphate is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is a monoalkyl phosphate and a member of indoles. +13849,"Pentadecanoic acid is a straight-chain saturated fatty acid containing fifteen-carbon atoms. It has a role as a plant metabolite, a food component, a Daphnia magna metabolite, a human blood serum metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentadecanoate." +5360315,"Magnesium dichloride is a magnesium salt comprising of two chlorine atoms bound to a magnesium atom. It is a magnesium salt, an inorganic chloride and a magnesium halide." +21580808,Sotalol(1+) is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol. +92136135,"(R)-lorglumide sodium is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-D-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (R)-lorglumide(1-). It is an enantiomer of a (S)-lorglumide sodium." +5225199,2-hydroxyarachidic acid is a long-chain fatty acid that is arachidic (icosanoic) acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 2-hydroxyarachidate. +11967651,DT4 is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue. +237913,3-(4'-acetoxyphenyl)propionic acid is a monocarboxylic acid that is propionic acid substituted by a 4'-acetoxyphenyl group at position 3. It is a monocarboxylic acid and an acetate ester. +24916815,2-hydro-beta-NAD(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NAD. +46906058,Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence with (1->4) and (1->4) linkages. It is an amino trisaccharide and a glucosamine oligosaccharide. +10347702,"Aristoloterpenate-I is a sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. It has a role as a plant metabolite. It is an aromatic ester, an organic heterotetracyclic compound, a C-nitro compound, a cyclic acetal, an aromatic ether, an enal, a macrocycle and a sesquiterpenoid. It derives from an aristolochic acid." +14237657,"Arecatannin B1 is a proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin." +21718,"Alverine citrate is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has a role as a cholinergic antagonist and an antispasmodic drug. It is a citrate salt and an organoammonium salt. It contains an alverine(1+)." +8842,Citronellol is a monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has a role as a plant metabolite. +91828240,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide. +70678997,"Methyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate is the methyl ester of 5-(hydroxymethyl)pyrrolidine-2-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a methyl ester, an alpha-amino acid ester, a non-proteinogenic amino acid derivative and a secondary amino compound." +22976707,1-piperideinium is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of a 1-piperideine. +136273283,"Poly[d(GGA)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of two deoxyguanosine residues and one deoxycytosine residue, with all residues connected by 3'->5' phosphodiester linkages." +11966294,D-isoleucinium is the D-enantiomer of isoleucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-isoleucine. It is an enantiomer of a L-isoleucinium. +162602,"Dopaminoquinone is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which a hydrogen at para to one of the oxo groups has been replaced by a 2-aminoethyl group. It has a role as a metabolite. It is a primary amino compound and a member of 1,2-benzoquinones. It derives from a 1,2-benzoquinone." +439902,"4-hydroxy-L-glutamic acid is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 4. It is an amino dicarboxylic acid, a secondary alcohol, a non-proteinogenic L-alpha-amino acid and a hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(1-)." +123689,"N(8)-acetylspermidine is an acetylspermidine that is 1,8-diamino-4-azaoctane in which one of the hydrogens of the amino group attached to C-8 is replaced by an acetyl group. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(8)-acetylspermidinium(2+)." +13856912,"Guaia-4,6-diene is a bicyclic sesquiterpene that is 1,2,6,7,8,8a-hexahydroazulene carrying an isopropyl substituent at position 5 as well as two methyl substituents at positions 5 and 8. It has a role as a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound." +53354811,"(-)-(7''R,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a secondary alcohol and a primary alcohol." +1550042,4-(methylamino)butyric acid zwitterion is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of 4-(methylamino)butyric acid. It is a tautomer of a 4-(methylamino)butyric acid. +86289890,"Ibha#20 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#20, an icas#20 and a (3R,11R)-3,11-dihydroxylauric acid." +71464475,O-malonylcarnitine is an O-acylcarnitine having malonyl as the acyl substituent. It has a role as a metabolite. It derives from a malonic acid. +3033888,"Ranitidine N-oxide is a N-oxide derivative of ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a C-nitro compound and a N-oxide." +121596222,"Yanuthone X1 is a class II yanuthone that is yanuthone X2 in which the hydroxy group at position 4 of the 5,6-epoxycyclohex-2-en-1-one core has been converted to the corresponding acetate ester. Like yanuthone X2, yanuthone X1 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X1, compared with = 51.7 +-4.7 muM for yanuthone X2). It has a role as an Aspergillus metabolite. It is a class II yanuthone, an enol ether and an acetate ester. It derives from a yanuthone X2." +53356748,"Man-1-2-Ins-1-P-Cer(d20:0/24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/24:0)." +5510,"Tolnaftate is a monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm. It has a role as an antifungal drug. It derives from a 2-naphthol." +121232661,"5-iminohexane-1,2,3,4,6-pentol is a ketimine consisting of hexane carring five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is a ketimine and a pentol. It derives from a hydride of a hexane." +16211656,"Calcium nitrate tetrahydrate is a hydrate that is the tetrahydrate form of cadmium nitrate. It is a hydrate, a calcium salt and an inorganic nitrate salt. It contains a calcium nitrate." +70680330,"Alpha-KDN-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +90657394,2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 16:0. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine. +10959909,Beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine is a member of the class of chitobioses consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position. It is a conjugate base of a beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine(1+). +7019,"9-aminoacridine is an aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections. It has a role as an antiinfective agent, an antiseptic drug, a fluorescent dye, a MALDI matrix material, an acid-base indicator and a mutagen. It is a member of aminoacridines and a primary amino compound. It is a conjugate base of a 9-aminoacridine(1+)." +978314,"(R)-laudanosine is a benzylisoquinoline alkaloid that is (R)-tetrahydropapaverine in which the amino hydrogen has been replaced by a methyl group It is a polyether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, an aromatic ether and a tertiary amino compound. It derives from a (R)-tetrahydropapaverine. It is a conjugate base of a (R)-laudanosine(1+)." +72193697,"26-oxohexacosanoic acid is the omega-oxo fatty acid obtained by oxygenation at position 26 of hexacosanoic acid. It is an omega-oxo fatty acid, an aldehydic acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-oxohexacosanoate." +5319938,"Multiflorin B is a glycosyloxyflavone that is kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol." +2763071,7-hydroxytryptophan is a hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has a role as a human urinary metabolite. +70698375,"Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactose residue of which is also linked (1->4) an N-acetyl-beta-L-galactosamine residue. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +6951467,M-tyraminium is an ammonium ion that is the conjugate acid of m-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a m-tyramine. +11966170,"11beta,17alpha,21-trihydroxypregnenolone is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone." +6918670,"Ingenol mebutate is a tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a carboxylic ester and a cyclic terpene ketone. It derives from an angelic acid and an ingenol." +5311447,"Spirapril is a dipeptide, a dithioketal, an azaspiro compound, a dicarboxylic acid monoester, an ethyl ester, a tertiary carboxamide, a secondary amino compound and a pyrrolidinecarboxylic acid. It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It derives from a spiraprilat." +15118,Indan-5-ol is a member of the class of phenols that is indan which has been hydroxylated at position 5. It is a member of phenols and a member of indanes. +86289691,Ascr#20 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (11R)-11-hydroxylauric acid. It is a conjugate acid of an ascr#20(1-). +3013990,"Glycine 2-naphthylamide is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of glycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a glycine derivative." +7896,"Butane-1,3-diol is a butanediol compound having two hydroxy groups in the 1- and 3-positions. It is a butanediol and a glycol. It derives from a hydride of a butane." +52937280,"Phomalevone B is a member of the class of biphenyls that is 6,6'-dimethylbiphenyl-2,2',4,4'-tetrol which has been substituted by 3,6-dihydroxy-2-methylbenzoyl groups at positions 3 and 3'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent, an antifungal agent and a fungal metabolite. It is a polyketide, a polyphenol and a member of biphenyls." +71588800,"Dolutegravir(1-) is an organic anion that is the conjugate base of dolutegravir, obtained by deptotonation of the 7-hydroxy group. It is a conjugate base of a dolutegravir." +441476,Beta-D-galacturonic acid is a D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate. +5281107,"Doxercalciferol is a hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has a role as a provitamin, a bone density conservation agent and a prohormone. It is a vitamin D and a hydroxy seco-steroid." +5462328,"Heroin is a morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a prodrug. It derives from a morphine." +46173483,"Adipoyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an adipoyl-CoA." +9550,"Diazomethane is the simplest diazo compound, in which a diazo group is attached to a methylene group. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent and a poison." +5283113,"Prostaglandin B3 is a member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a rat metabolite and a xenobiotic metabolite. It is a prostaglandins B and a secondary alcohol. It is a conjugate acid of a prostaglandin B3(1-)." +11302220,"Cocaine hydrochloride is the hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. It has a role as a local anaesthetic and a central nervous system stimulant. It contains a cocaine(1+)." +46173358,"Trans-oct-2-enoyl-CoA(4-) is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a medium-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-oct-2-enoyl-CoA." +24779473,1-icosanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:0. It derives from an icosanoic acid. +54679753,"Asphodelin A-4'-O-beta-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a hydroxycoumarin and a polyphenol. It derives from an asphodelin A." +9543321,Pivaloyl-CoA is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. It has a role as a rat metabolite and a xenobiotic metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a pivalic acid. It is a conjugate acid of a pivaloyl-CoA(4-). +45379389,"Dapdiamide C is a member of the family of dapdiamides consisting of alanylleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide C zwitterion." +162955,"Tixocortol is a steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has a role as a glucocorticoid receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a steroid sulfide, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +86290185,Tetralinoleoyl cardiolipin(2-) is a cardiolipin 72:8(2-) obtained by deprotonation of the phosphate OH groups of tetralinoleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a tetralinoleoyl cardiolipin. +24762915,"Catiguanin A is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, a polyphenol, an organic heterotetracyclic compound, a methyl ester and a member of catechols." +10800632,"(E)-1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldec-8-ene-1,3-dione is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 9-methyl-8,10-dioxodec-2-en-10-yl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide." +25244469,L-arogenate(1-) is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a L-arogenic acid. +3032309,Dimethylmaleic acid is a dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. It derives from a maleic acid. It is a conjugate acid of a dimethylmaleate(2-). +9910986,"Alvocidib hydrochloride is a hydrochloride salt resulting from the formal reaction of equimolar amounts of alvocidib and hydrogen chloride. A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an antirheumatic drug, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains an alvocidib(1+)." +92042783,"Tabtoxinine-delta-lactam is a delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6. It has a role as a bacterial metabolite. It is a delta-lactam, a N-acyl-L-alpha-amino acid and an amino alcohol. It derives from a L-pipecolic acid." +20908,(1-naphthyl)methanol is a naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has a role as a mouse metabolite. +6925665,L-phenylalanine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3. It is an enantiomer of a D-phenylalanine zwitterion. It is a tautomer of a L-phenylalanine. +91825729,CMP-3-deoxy-beta-D-manno-octulosonate(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-beta-D-manno-octulosonic acid. +91972252,"Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is a branched amino tetrasaccharide consisting of a linear trisaccharide derivative of alpha-L-fucose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) a beta-D-galactose residue. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +447750,"9a-(2-hydroxyethyl)dihydrothiochrome diphosphate is a pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. It is a pyrimidinothiazolopyrimidine, an organic diphosphate and a secondary alcohol." +10229054,"6-carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein is a fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein." +25164066,"ATTO 590 para-isomer(1+) is the para-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation." +10989402,(15R)-15-hydroxypalmitic acid is an (omega-1)-hydroxy fatty acid that is hexadecanoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. +91861394,"Alpha-L-Fucp-(1->3)-beta-D-Galp-(1->4)-D-GlcpN is an amino trisaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a primary amino compound and an amino trisaccharide." +11740874,"Algestone acetonide is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone." +12164856,"((13)C5,(15)N)-valine is an L-alpha-amino acid that is L-valine in which all five carbons are (13)C isotopes while the nitrogen is the (15)N isotope. It is a L-alpha-amino acid, a valine, a (13)C-modified compound and a (15)N-modified compound." +11238532,"Caseargrewiin C is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound." +5312495,"(5Z,9Z,12Z)-octadecatrienoic acid is an octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the all-cis-isomer). It has a role as a plant metabolite and an antineoplastic agent." +135911923,"2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) is the dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an aminopyrimidine, a pyrimidone, a N-glycosyl compound, a ribose monophosphate, a member of formamides and an organophosphate oxoanion. It is a conjugate base of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate." +20351642,Ketorolac(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is a monocarboxylic acid anion and an amino-acid anion. It is a conjugate base of a ketorolac. +118796925,"3-farnesyl-3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one is a member of the class of quinoline N-oxides that is 3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one carrying an additional (2E,6E)-farnesyl group at position 3. It has a role as a bacterial metabolite. It is a quinolone, a quinoline N-oxide, an olefinic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +11563984,"Pyraclonil is an organochlorine compound, a nitrile, a terminal acetylenic compound and a biaryl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide." +50909851,UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine is a UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-). +6508,(-)-quinic acid is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid. +1196,1-pyrroline-5-carboxylic acid is a 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. It is a conjugate acid of a 1-pyrroline-5-carboxylate. +70788956,GammaGluCys(IAN)Gly(1-) is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is a conjugate base of a gammaGluCys(IAN)Gly. +6993090,Phe-Phe is a dipeptide formed from two L-phenylalanine residues. It has a role as a human blood serum metabolite and a Mycoplasma genitalium metabolite. It derives from a L-phenylalanine. +102571791,20-hydroxy-20-oxoleukotriene B4(2-) is a leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a dicarboxylic acid dianion and a leukotriene anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4. +46906093,Ac-Asp-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +54750830,"5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate is a dicarboxylic acid dianion resulting from the deprotonation of both ot the carboxy groups of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid. The major microspecies at pH 7.3. It is an aromatic carboxylate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid." +91825735,17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 17-hydroxy-3-oxopregn-4-en-20-carboxylic acid. It is a conjugate acid of a 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-). +7000112,"(3R)-3,4-epoxy-3-methylbut-1-ene is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is an epoxide and an olefinic compound." +5283996,"7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a chol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate." +91852986,"Alpha-D-Manp-(1->3)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Manp-(1->3)-alpha-D-GlcpNAc and an alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc." +123847,Cyclic ADP-ribose is a cyclic purine nucleotide that is synthesised from NAD+ by ADP-ribosyl cyclase; acts as an agonist at ryanodine receptors. It has a role as a ryanodine receptor agonist and a metabolite. It is a cyclic purine nucleotide and a nucleotide-sugar. It derives from an ADP-D-ribose. It is a conjugate acid of a cyclic ADP-ribose(2-). +5460312,Chorismate(2-) is a polyunsaturated dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a chorismic acid. +71761758,"Cryptocaryol A is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is a member of 2-pyranones and a pentol." +162804,2-oxobut-3-enoic acid is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid with double bond at position 3. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and an enone. +76959820,(S)-imazapic-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapic with 1 mol eq. of ammonia. It contains a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic-ammonium. +637511,"(E)-cinnamaldehyde is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes." +131350,"Saintopin is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a fungal metabolite and an intercalator." +134965,(S)-mevalonic acid is the (S)-enantiomer of mevalonic acid. It is a conjugate acid of a (S)-mevalonate. It is an enantiomer of a (R)-mevalonic acid. +9270,"Ethynodiol diacetate is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol." +390622,Obtusifoliol is a 3beta-sterol and a 14alpha-methyl steroid. It has a role as a mouse metabolite. It derives from a hydride of a 5alpha-ergostane. +83242,"4-phenylbutylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 4-aminobutyl group. It is a phenylalkylamine, a primary amino compound and a member of benzenes." +15250,"Ibufenac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hepatotoxic agent and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It derives from an acetic acid." +10176752,N-nonanoylglycine is an N-acylglycine with an acyl group that is nonanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a nonanoic acid. +5492051,4-methyl-3-nitrocatechol is a methylcatechol that is 4-methylcatechol in which the hydrogen at position 3 has been replaced by a nitro group. It is a methylcatechol and a nitrotoluene. It is a conjugate acid of a 4-methyl-3-nitrocatechol(1-). +53239694,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown. It has a role as an antigen. It is an amino pentasaccharide and a glucosamine oligosaccharide." +56927725,"(8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10. It is a conjugate acid of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid." +86289955,"(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol is a fifteen-membered macrocyclic diterpenoid consisting of (1S,4E,8E,12E)-cyclopentadeca-4,8,12-trien-1-ol carrying five additional methyl substituents at positions 2, 2, 5, 9 and 13. It is a cycloalkatriene, a macrocycle, a diterpenoid, an olefinic compound and a secondary alcohol." +6695,Rhodamine B(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye. +5288251,"N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide is a leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine It is a member of guanidines, a furoic acid, a pyrazolylpiperidine, a glycine derivative, a dichlorobenzene and a D-leucine derivative." +91724,"Fenpiclonil is a member of the class of pyrroles carrying cyano and 2,3-dichlorophenyl substituents at positions 3 and 4 respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of pyrroles, a nitrile and a dichlorobenzene." +119058220,"(2E,5E)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (2E,5E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,5E)-tetradecadienoyl-CoA." +86290051,Desferrialbomycin delta2(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta2. It is a conjugate base of a desferrialbomycin delta2. +71464619,"Leu-Asp-Gln is a tripeptide composed of L-leucine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-glutamine." +43833355,"Diphenylpyraline hydrochloride is the hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has a role as a cholinergic antagonist and a H1-receptor antagonist. It contains a diphenylpyraline." +71728390,"3-lauroyl-2-oleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol that has oleoyl and lauroyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-2-oleoyl-sn-glycerol." +153009,"Mollicellin H is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound and a polyphenol." +16061125,"Resolvin E2 is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a rat metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E2(1-)." +49792052,Alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide. +91847961,"Beta-D-Galp3S-(1->4)-D-GlcpNAc is an oligosaccharide sulfate consisting of 3-O-sulfo-beta-D-galactopyranose and -2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc, a N-acetyl-D-glucosamine and a 3-O-sulfo-beta-D-galactose." +135767898,"Dehydroluciferin is a member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has a role as a luciferin and an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, a member of phenols and a biaryl." +16133895,"Potassium metaphosphate is a potassium salt of metaphosphoric acid. It has a role as a fertilizer, a buffer, a food emulsifier, a raising agent and a sequestrant. It is an inorganic phosphate and a potassium salt. It contains a trioxidophosphate(1-)." +71581063,"18-carboxy-19,20-dinor-leukotriene E4 is an icosanoid that is leukotriene E4 in which two methylene groups are removed from the carboxyalkyl chain attached to the non-conjugated double bond. It has a role as a metabolite. It is a tricarboxylic acid, a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4." +5460399,L-2-aminoadipate(2-) is an oxo dicarboxylate. It derives from an adipate(2-). It is a conjugate base of a L-2-aminoadipate(1-) and a L-2-aminoadipic acid. +39941,"Benoxaprofen is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group. It was used as a non-steroidal anti-inflammatory drug until 1982 when it was withdrawn from the market due to adverse side-effects including liver necrosis, photosensitivity, and carcinogenicity in animals. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antipyretic, a non-narcotic analgesic, a protein kinase C agonist, a hepatotoxic agent, an antipsoriatic and a nephrotoxin. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a propionic acid." +45266862,"Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages." +45266739,N-acetyl-beta-muramate 6-phosphate is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate. It is a conjugate base of a N-acetyl-beta-muramic acid 6-phosphate. +71296169,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino heptasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) sequence. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide." +71171,"Dihydroergotamine mesylate is the methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine." +86583423,"4-hydroxy-6-(2-oxoheptadecyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound." +7573796,1-naphthyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 1-naphthyl group. It has a role as a Brassica napus metabolite and an algal metabolite. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 1-naphthol. +25154713,Daclatasvir hydrochloride is a hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has a role as an antiviral drug and a nonstructural protein 5A inhibitor. It contains a daclatasvir(2+). +6918485,"Isavuconazole is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-thiazoles, a nitrile, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug." +5282468,"Tosufloxacin tosylate hydrate is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate hydrate, a (R)-tosufloxacin tosylate hydrate and a tosufloxacin tosylate." +71581086,"Beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)." +70679085,N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +135436526,N-methyl-N'-nitro-N-nitrosoguanidine is an N-nitroguanidine compound having nitroso and methyl substituents at the N'-position It has a role as an alkylating agent. It derives from a nitroguanidine. +7311,"2,4-di-tert-butylphenol is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. It has a role as a bacterial metabolite, an antioxidant and a marine metabolite. It is an alkylbenzene and a member of phenols." +40486925,"(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +135484645,"Tetrasodium 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid It has a role as a purinergic receptor P2X antagonist. It is an organic sodium salt and an organosulfonate salt. It contains a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate." +91866971,"1-dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 46:0 and a triacyl-sn-glycerol." +253934,"2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester." +4553,"NS-398 is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a sulfonamide, an aromatic ether and a C-nitro compound. It derives from a 4-nitroaniline." +86289425,(S)-versiconol(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-versiconol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-versiconol. +5459869,6-phospho-D-gluconate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 6-phospho-D-gluconic acid. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate. +91666443,"Trans-3-cis-5-octadienoyl-CoA(4-) is a trans-3,cis-5-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of trans-3-cis-5-octadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-cis-5-octadienoyl-CoA." +45480579,Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp is a linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end. +10206531,Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the both the L-fucosyl group at position 2 and the D-galactosyl groups at position 3 have alpha- configuration. +53354907,"Pisonin D is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, a member of phenols and an organic heterotricyclic compound." +21672700,"Zizyberanalic acid is a steroid acid isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid and a steroid aldehyde." +135887862,"GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose." +45359507,"Aspernidine A is a member of the class of isoindoles that is isoindolin-1-one which is substituted at positions 4, 5 and 6 by hydroxy, triprenyloxy and methoxy groups, respectively. The alkaloid was isolated from the model fungus Aspegillus nidulans. It has a role as a metabolite. It is an alkaloid, a member of isoindoles, a gamma-lactam and a member of phenols. It contains a 2-trans,6-trans-farnesyl group." +122391228,"N-(3,4,5,6-tetrahydroxy-1-iminohexan-2-yl)acetamide is a tetrol that is N-(1-iminohexan-2-yl)acetamide in which the four hydroxy substituents are located at positions 3, 4, 5 and 6. It is an acetamide, an aldimine and a tetrol." +2148,P-aminohippuric acid is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a p-aminohippurate. +135398736,"Aztreonam is a synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has a role as a drug allergen, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and an antibacterial drug. It is a beta-lactam antibiotic allergen and a monobactam." +23584314,"Callophycoic acid D is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol." +15934091,"Malonylgenistin is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a genistein 7-O-beta-D-glucoside." +52921591,"Beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is an amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +134601,"Aspartame is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a sweetening agent, a nutraceutical, a micronutrient, a xenobiotic, an environmental contaminant, an apoptosis inhibitor and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is a dipeptide, a carboxylic acid and a methyl ester. It derives from a L-aspartic acid and a methyl L-phenylalaninate." +176480,"N(2),3-ethenoguanine is a nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine." +442195,"Cephaeline is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It derives from a hydride of an emetan." +146155,"N-acetyl-alpha-L-talosaminuronic acid is a carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is a carbohydrate acid derivative, an amino monosaccharide and a hexuronic acid derivative." +53355576,"Ajubractin B is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +129320463,"Rhizobitoxine is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it." +146672863,"Arterolane(1+) is a primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of an arterolane." +2723790,"Thiourea is the simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. It has a role as a chromophore and an antioxidant. It is a member of ureas, a member of thioureas and a one-carbon compound. It derives from a carbonothioic O,O-acid and a urea." +132472328,"(16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid." +5281616,"Galangin is a 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. It has a role as an antimicrobial agent, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a trihydroxyflavone and a 7-hydroxyflavonol." +9958939,"Aloe C-glucosylchromone is a C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a member of chromones, a C-glycosyl compound, a cinnamate ester and a secondary alcohol." +92136149,Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-). It is a conjugate base of a ganglioside GT1b. +13916,"Pyrrolnitrin is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an indole alkaloid." +53356719,"Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0) is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-)." +86289827,"Bhas#36 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#36 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#36 and a (3R,19R)-19-dihydroxyicosanoic acid. It is a conjugate acid of a bhas#36(1-)." +68933,"Sulfaperin is a substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has a role as an antibacterial drug. It is a sulfonamide antibiotic, a substituted aniline and a member of pyrimidines." +70789040,Ins-1-P-Cer(d20:0/14:0)(1-) is an inositol inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). +1616961,Sertraline(1+) is an ammonium ion resulting from the protonation of the amino group of sertraline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a sertraline. +11348992,"{2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone is a member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is a member of oxazolidines, a N-acylimidazole and a member of monochlorobenzenes." +173566,"N(5)-methyl-L-arginine is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at N(5)-position. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines and a L-arginine derivative." +31370,1-chloropropan-2-ol is a secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by chlorine. It is an organochlorine compound and a secondary alcohol. It derives from a hydride of a propane. +11954193,"Glyceollin III is a benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has a role as an anti-estrogen, an antifungal agent and a phytoalexin." +24826776,Menaquinol-10 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of ten isoprenoid units. It has a role as an electron donor. +135415867,"Azilsartan is a benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a benzimidazolecarboxylic acid, a 1,2,4-oxadiazole and an aromatic ether." +160596,"Fonsecin B is a naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, an aromatic ether, a member of phenols and a cyclic hemiketal. It derives from a fonsecin." +428,"Trimethylenediamine is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has a role as a reagent, a human metabolite and a mouse metabolite. It is a conjugate base of a trimethylenediaminium." +132282078,Oscr#21-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#21. It derives from an oscr#21. It is a conjugate acid of an oscr#21-CoA(4-). +5723,"Zardaverine is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone." +136181837,Molybdopterin guanine dinucleotide(3-) is an organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin guanine dinucleotide. +23615198,"5-oxo-4,5-dihydro-2-furylacetate is a monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate base of a 5-oxo-4,5-dihydro-2-furylacetic acid." +53477568,2-deoxy-D-ribofuranose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is a conjugate base of a 2-deoxy-D-ribofuranose 5-phosphate. +134160307,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence." +526795,Meadowlactone is a delta-lactone obtained by intramolecular condensation of the 5-hydroxy and carboxy groups of 5-hydroxyicosanoic acid. A nonenzymatic oxidation product of arachidonic acid. +9543803,"1-palmitoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and a hexadecanoic acid." +115098,"Trypanothione disulfide is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. It derives from a trypanothione. It is a conjugate base of a trypanothione disulfide(1+)." +52921628,"3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +3501942,"N-desmethylvenlafaxine is a monomethoxybenzene that is the N-desmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a monomethoxybenzene and a secondary amino compound." +130131,"Ovothiol A is a L-histidine derivative that is L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as an antioxidant, a marine metabolite and a radical scavenger. It is an aryl thiol, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an ovothiol A zwitterion." +10910653,"Viridiflorene is a carbotricyclic sesquiterpene obtained from several natural sources, including Australian Tea Tree oil (Melaleuca alternifolia.) It is a sesquiterpene and a carbotricyclic compound." +25201917,Gossypetin(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of gossypetin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a gossypetin. +5281627,"Hinokiflavone is a biflavonoid that is apigenin substituted by a 4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy group at position 6. A diflavonyl ether, it is isolated from Rhus succedanea and has been found to possess significant cytotoxic potential. It has a role as a neuroprotective agent, an antineoplastic agent and a metabolite. It is a biflavonoid, an aromatic ether and a hydroxyflavone. It derives from an apigenin." +51755,"1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole is a member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl group at position 1. It is a member of imidazoles, a dichlorobenzene, an ether and an aryl sulfide." +92136186,"2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol is a phosphatidylinositol mannoside having on a myo-inositol ring a phosphatidyl moiety (carrying palmitoyl and 10-methyloctadecanoyl groups) at the 1-position, an alpha-D-mannosyl residue at the 2-position, a palmitoyl group at the 5-position and a 6-O-palmitoyl-alpha-D-mannosyl group at the 6-position. It has a role as a bacterial metabolite and an allergen. It is a conjugate acid of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol." +70679238,15-methylhexadecasphing-4-enine 1-phosphate is a phosphosphigolipid that is 15-methylhexadecasphing-4-enine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate acid of a 15-methylhexadecasphing-4-enine 1-phosphate(1-). +25245735,"Xanthohumol(1-) is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthohumol." +151225,"4,5-dihydroxyisophthalic acid is a benzenedicarboxylic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarboxylase. It has a role as a bacterial metabolite and an EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It is a benzenedicarboxylic acid and a member of catechols." +136693217,2'-MANT-GTP is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 2' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 2'-MANT-GDP. +135398683,"6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one is a member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. It has a role as a metabolite. It is a pyrimidodiazepine and a methyl ketone." +52921579,L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid. +72551450,"3'-O-methyltricetin 3-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is 3'-O-methyltricetin substituted by an alpha-L-rhamnopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-rhamnoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative, a trihydroxyflavone and a member of 3'-methoxyflavones. It derives from an alpha-L-rhamnopyranose and a 3'-O-methyltricetin." +9548789,"12-oxo-cis-dodec-9-enoic acid is a C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids. It is an oxo fatty acid and an aldehyde. It derives from a cis-9-dodecenoic acid." +303570,"4-azaleucine is an alanine derivative obtained by replacement of one of the methyl hydrogens of alanine by a dimethylamino group. It is an alanine derivative, a leucine derivative, a non-proteinogenic alpha-amino acid and a tertiary amino compound." +10971,"Cellocidin is a dicarboxylic acid diamide resulting from the formal condensation of both of the carboxy groups of butynedioic acid with ammonia. An antibacterial agent produced by Streptomyces chibaensis. It has a role as an antimicrobial agent, an antibacterial agent, a metabolite and a pesticide. It is a ynamide, a dicarboxylic acid diamide and a primary carboxamide. It derives from a butynedioic acid." +145944415,"4,7-dihydroxy-5-methylcoumarin(1-) is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a 4,7-dihydroxy-5-methylcoumarin." +6440643,"Leukotriene E3 is a leukotriene that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond. It is a leukotriene, an amino dicarboxylic acid, a L-cysteine thioether, a secondary alcohol and a non-proteinogenic L-alpha-amino acid." +25244087,Biotinate sulfoxide(1-) is a monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. It derives from a biotinate. It is a conjugate base of a biotin sulfoxide. +22174061,2-methylglutarate(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-methylglutaric acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-methylglutaric acid. +49791989,5-phosphonato-D-ribosylaminium(1-) is conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-phospho-D-ribosylamine. +91852469,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-D-Glc-OH 2NAc is an amino tetrasaccharide that is 2-acetamido-2-deoxy-D-glucitol which has been glycosylated at position 4 by a beta-D-mannopyranosyl group, which in turn has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino tetrasaccharide, a member of acetamides and a mannooligosaccharide derivative." +440210,"P(1),P(5)-bis(5'-adenosyl) pentaphosphate is a diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions. It has a role as a vasoconstrictor agent and an Escherichia coli metabolite. It is a conjugate acid of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-)." +6602431,D-xylonic acid is a xylonic acid with D configuration. It is a conjugate acid of a D-xylonate. It is an enantiomer of a L-xylonic acid. +9928082,Alpha-D-Glcp-(1->6)-D-Gal-OH is a glycosyl alditol consisting of alpha-D-glucopyranose and D-galactitol residues joined in sequence by a (1->6) glycosidic bond. It derives from a galactitol and an alpha-D-galactose. +71464630,"Asp-Met-Thr-Pro is a tetrapeptide composed of L-aspartic acid, L-methionine, L-threonine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-methionine, a L-threonine and a L-proline." +70679078,N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +71581130,"(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA." +72193799,"Trans-2-octacosenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-octacosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-octacos-2-enoyl-CoA." +24779555,"1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol is a member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-)." +30165,Iodide is a halide anion and a monoatomic iodine. It has a role as a human metabolite. It is a conjugate base of a hydrogen iodide. +180535,"23,24-dihydrocucurbitacin D is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone." +91666432,"N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a decanoic acid, a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)." +277,"Carbamic acid is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organonitrogen compound. It is a conjugate acid of a carbamate." +21152,Sodium nitrilotriacetate is an organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio. It has a role as a carcinogenic agent and a nephrotoxic agent. It contains a nitrilotriacetate(3-). +1550286,"TAMe is an L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group. It is a L-arginine ester, a sulfonamide, a methyl ester and a member of guanidines." +72715807,3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-2-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine. +91820354,"Resolvin D1(1-) is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent. It is a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin D1." +23675312,"Cephapirin sodium is the sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci. It has a role as an antibacterial drug. It is a cephalosporin and an organic sodium salt. It contains a cephapirin(1-)." +11123535,"FR177391 is a 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has a role as a metabolite and an antilipemic drug. It is a macrolide, a hydroxy monocarboxylic acid, a cyclic ether, an acetate ester, a secondary alcohol, an organochlorine compound, an organic heterobicyclic compound and a bridged compound." +6096620,"Purine-6-caboxamide is an aromatic amide that is purine bearing a carboxamido substituent at position 6. It is a member of purines, an aromatic amide and a monocarboxylic acid amide." +118796885,"4-hydroxyprotoasukamycin is a tertiary alcohol that is protoasukamycin in which the 2,4-disubstituted phenol moiety has been oxidised to give the corresponding 2,4-disubstituted 4-hydroxycyclohexa-2,5-dienone. It is a precursor in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a tertiary alcohol, an enol, an enone, a cyclic ketone and a secondary carboxamide. It derives from a protoasukamycin." +25246037,DUDP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyuridine 5'-diphosphate (dUDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUDP. +7570,"Diphenylmethane-4,4'-diisocyanate is a diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as a hapten and an allergen. It derives from a hydride of a diphenylmethane." +132887,B 581 is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. +70788972,Dig-Cy5 is a cyanine conjugate in which digitoxigenin is connected to Cy5 via a 6-[(2-acetamidoethyl)amino]-6-oxohexyl linker. It has a role as an epitope. It is a cyanine conjugate and a monocarboxylic acid amide. It derives from a digoxigenin and a Cy5 dye. +597195,4-amino-5-formamidomethyl-2-methylpyrimidine is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of formamides. +440591,"(S)-3'-hydroxy-N-methylcoclaurine is an isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3. It has a role as a mouse metabolite. It is an isoquinoline alkaloid and a member of isoquinolines. It derives from a coclaurine. It is a conjugate base of a (S)-3'-hydroxy-N-methylcoclaurinium(1+)." +3039,"Dichlorvos is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anthelminthic drug, an EC 3.1.1.8 (cholinesterase) inhibitor, an antibacterial agent and an antifungal agent. It is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide and an organochlorine acaricide." +133744,(S)-1-(4-bromoacetamidobenzyl)EDTA is a tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has a role as a chelator. +135563663,Isonocardicin A zwitterion is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of isonocardicin A. It is a conjugate acid of an isonocardicin A(1-). It is a tautomer of an isonocardicin A. +3080587,"Megestrol is a 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a hydroxy group at position 17. It has a role as a contraceptive drug, an antineoplastic agent, an appetite enhancer, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone." +49852415,N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an oligosaccharide sulfate and an amino trisaccharide. It is a conjugate acid of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine. +122198222,Gamma-Glu-Thr(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Thr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Thr. +102158614,"Tricin 7-O-neohesperidoside is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a neohesperidosyl group. It has a role as a plant metabolite. It is a neohesperidoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a 3',5'-di-O-methyltricetin." +10275777,"Betrixaban is a secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of guanidines, a member of benzamides, a secondary carboxamide, a monochloropyridine and a monomethoxybenzene." +91666347,"Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Val is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F." +16156566,"Thiazomycin is a heterodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite." +7408117,"Pyroglutamylvalinate is a peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a pyroglutamylvaline." +70680277,UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-) is a nucleotide-sugar oxoanion that is the trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine. +122312,"3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid is a steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a steroid acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-). It derives from a hydride of a 5beta-cholestane." +443292,"E3040 is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound." +46224536,"3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid." +28094582,"3,5-diiodo-L-tyrosinate(1-) is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has a role as a human metabolite. It is a conjugate base of a 3,5-diiodo-L-tyrosine." +46195832,"Cefiderocol is a fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has a role as an antibacterial drug and a siderophore. It is a cephalosporin and a carboxylic acid." +5377022,4-chlorochalcone is a member of the class of chalcones that is trans-chalcone substituted by a chloro group at position 4. It is a member of chalcones and a member of monochlorobenzenes. It derives from a trans-chalcone. +71627150,"Bastadin 6 is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol. It has a role as a metabolite and a calcium channel modulator." +9884685,"PI-103 is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an aromatic amine." +443080,"N-(2-methoxyphenyl)-N'-(2-naphthyl)urea is a member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is a member of naphthalenes, a member of phenylureas and a monomethoxybenzene." +42619,"Pyrazolynate is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazoles, a tosylate ester, an aromatic ketone and a dichlorobenzene." +135398008,"Precondylocarpine acetate is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an organic cation and an acetate ester." +440774,L-alpha-glutamyl phosphate is an alpha-glutamyl phosphate. It is a conjugate acid of a L-alpha-glutamyl phosphate(2-). It is an enantiomer of a D-alpha-glutamyl phosphate. +86289143,1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate. +51041519,"24-methylenecholesta-1,4-dien-3-one is an ergostanoid that is ergosta-1,4,24(28)-triene substituted by an oxo group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid." +70698991,N-(heneicosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is heneicosanoyl. It is a ceramide phosphoethanolamine (35:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a henicosanoic acid. +104735,"N,O-dimethyltyramine is a secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has a role as a metabolite. It is a secondary amino compound and an aromatic ether. It derives from a 4-methoxyphenylethylamine, a N-methyltyramine and a tyramine." +118534,"(3-chloro-4-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has a role as a mammalian metabolite. It is a hydroxy monocarboxylic acid, a member of phenols and a member of monochlorobenzenes. It derives from an acetic acid." +11897,"2,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate." +118987309,DCMP-dTMP is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate and thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. +94811,Glycine hydroxamate is a hydroxamic acid obtained by formal condensation of the carboxy group of glycine with the amino group of hydroxylamine. It has a role as an EC 1.4.4.2 [glycine dehydrogenase (aminomethyl-transferring)] inhibitor. It is a glycine derivative and a hydroxamic acid. +16109795,"Caseanigrescen D is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol." +92142,"(S)-thalidomide is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre. It has a role as a teratogenic agent. It is an enantiomer of a (R)-thalidomide." +3011155,"Nelarabine is a purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has a role as an antineoplastic agent, a DNA synthesis inhibitor and a prodrug. It is a purine nucleoside, a beta-D-arabinoside and a monosaccharide derivative. It derives from a guanine and a 9-beta-D-arabinofuranosylguanine." +14412216,"Atrochrysone is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which carries a methyl group at position 3 and hydroxy groups at positions 3, 6, 8, and 9, respectively. It has a role as an Aspergillus metabolite. It is a member of phenols, an anthracenone, a tertiary alcohol, a beta-hydroxy ketone and a polyketide." +53477626,"Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester." +5865,"Prednisone is a synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has a role as a prodrug, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent and an adrenergic agent. It is a 20-oxo steroid, an 11-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone." +439998,"(N(omega)-L-arginino)succinic acid is a L-arginine derivative, a member of guanidines and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (N(omega)-L-arginino)succinate(1-)." +54674461,"Vericiguat is a pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator, used for treatment of chronic heart failure. It has a role as a soluble guanylate cyclase activator, a vasodilator agent and an antihypertensive agent. It is an aminopyrimidine, a pyrazolopyridine, a carbamate ester and an organofluorine compound." +5353272,"12-HETE is a HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has a role as a human metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid." +122198282,"Leukotriene D3 is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has a role as a mouse metabolite, a rat metabolite and a xenobiotic metabolite. It is a leukotriene, an organic sulfide and a dipeptide." +25246198,Hexacosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hexacosanoic acid. It is a conjugate acid of a hexacosanoyl-CoA(4-). +126961127,"(4S)-2,3-dehydroleucocyanidin is a chromenol that is 2-(3,4-dihydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, a polyphenol, a secondary allylic alcohol and an enol. It is a conjugate acid of a (4S)-2,3-dehydroleucocyanidin(1-)." +44263860,Alpha-L-Fuc-(1->3)-[beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc is a branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino pentasaccharide and a glucosamine oligosaccharide. +118796903,"WLL-vs is a dipeptide that is L-tryptophyl-L-leucinamide in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl group. It is a selective proteasome inhibitor. It has a role as a proteasome inhibitor and an antimalarial. It is a dipeptide, a sulfone, a member of morpholines and a member of indoles. It derives from a Trp-Leu." +34173590,Beta-epilactose is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-mannose and a beta-D-galactose. +70678689,"Abyssinone D is a chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and an aromatic ether." +135464078,8-hydroxy-7-methylguanine is an oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7. It has a role as a metabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine. +9884187,"Brasiliquinone B is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a carbopolycyclic compound and a member of p-quinones." +10622584,"Phomacin B is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound." +57339214,C20 phytosphingosine 1-phosphate is a phosphosphingolipid that is C20 phytosphingosine bearing a phospho group at position 1. It derives from a C20 phytosphingosine. It is a conjugate base of a C20 phytosphingosine 1-phosphate(1-). +171954,"S-[2-hydroxy-3-(4-nitrophenoxy)propyl]glutathione is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is a C-nitro compound, a glutathione derivative, an organic sulfide and an aromatic ether." +52921602,"Alpha-L-Araf-(1->2)-[alpha-L-Araf-(1->5)-alpha-L-Araf-(1->2)-[beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-D-Gal is a branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively." +2119,"Alprenolol is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound." +86289936,"Ovothiol B is a L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, a radical scavenger and an antioxidant. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol B zwitterion." +44576011,"Kansuiphorin A is a tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid." +6992086,L-glutamine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3. It has a role as a metabolite. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-glutamine. +71581195,"Trans-2-hexacosenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-hexacosenoyl-CoA." +16048635,Silicon-30 atom is the stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon. +5288424,"N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose is an amino trisaccharide that is the carbohydrate portion of ganglioside GM3. It comprises a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and beta-D-glucose residues linked (2->3) and (1->4). It has a role as an epitope and a mammalian metabolite." +23651847,"Bis-(4-hydroxybenzyl)sulfide is an organic sulfide that consists of two 4-hydroxybenzyl groups covalently bound to a central sulfur atom. It is isolated from Gastrodia elata and Pleuropterus ciliinervis and exhibits neoroprotective activity. It has a role as a metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and a neuroprotective agent. It is an organic sulfide and a polyphenol." +86289589,"Mastoparan-M is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide." +439503,"Salicin is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It derives from a salicyl alcohol." +4182595,3-mercaptopyruvate is the conjugate base of 3-mercaptopyruvic acid. It has a role as a human metabolite. It is a conjugate base of a 3-mercaptopyruvic acid. +45266881,"3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone is a butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound." +66475,"Perylenediimide is the 3,4,9,10-tetracarboxylic diimide derivative of perylene. It has a role as a fluorochrome. It is an organic heteropolycyclic compound and a dicarboximide." +6433556,"Bongkrekic acid is a tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It has a role as an apoptosis inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, a toxin and an ATP/ADP translocase inhibitor. It is a tricarboxylic acid and an ether." +4659391,Methohexital(1-) is the cation resulting from the removal of a proton from the N(3) position of methohexital. It is a conjugate base of a methohexital. +442619,Neoschaftoside is a flavone C-glycoside that is apigenin attached to a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residues at positions 6 and 8 respectively via C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside and a dihydroxyflavone. It derives from an apigenin. +42607331,N-arachidonoyltaurine is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-). +5280444,"L-lupinic acid is the L-enantiomer of lupinic acid. It is a lupinic acid, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid zwitterion." +4995,Diphosphate(2-) is a divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a divalent inorganic anion and a diphosphate ion. It is a conjugate base of a diphosphate(1-). It is a conjugate acid of a diphosphate(3-). +44433697,"N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide is a tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has a role as an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It is a tripeptide, a member of pyrrolidin-2-ones, a tert-butyl ester, an ethyl ester, an enoate ester and a secondary carboxamide." +81930,2-(4-methoxyphenyl)propan-2-ol is a tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a monomethoxybenzene and a tertiary alcohol. +10347376,Bistratamide H is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. +145815,D-glutamine is the D-enantiomer of glutamine. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a glutamine. It is a conjugate base of a D-glutaminium. It is a conjugate acid of a D-glutaminate. It is an enantiomer of a L-glutamine. It is a tautomer of a D-glutamine zwitterion. +72715786,Beta-citrylglutamate(4-) is a tetracarboxylic acid anion obtained by deprotonation of the four carboxy groups of beta-citrylglutamic acid; major species at pH 7.3. It is a tetracarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. +131708307,"HP_dp20_0001 is a heparin icosasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S. It is a heparin icosasaccharide, an amino oligosaccharide and an oligosaccharide sulfate." +49791964,L-histidinol phosphate(1-) is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinol phosphate. +101412,5-fluoroanthranilic acid is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has a role as an antimetabolite. It is an aminobenzoic acid and an organofluorine compound. It derives from an anthranilic acid. +6437063,All-trans-4-oxoretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from an all-trans-retinoic acid. +71464565,L-threonylcarbamoyladenylate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosohate and carboxy groups of L-threonylcarbamoyladenylate. It is an organophosphate oxoanion and an alpha-amino-acid anion. +24778972,"1-[(9Z,12Z)-octadecadienoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and linoleoyl respectively. It derives from a linoleic acid and a hexadecanoic acid." +86289705,Ascr#34 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (18R)-18-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (18R)-18-hydroxynonadecanoic acid. It is a conjugate acid of an ascr#34(1-). +54687403,"4-hydroxy-1-isobutyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isobutyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone." +7956,"Cyanuric acid is the enol tautomer of isocyanuric acid. It has a role as a xenobiotic. It is a member of 1,3,5-triazines and a heteroaryl hydroxy compound. It is a tautomer of an isocyanuric acid." +72193792,Triacontanoyl-CoA is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of triacontanoic acid (melissic acid). It is a conjugate acid of a triacontanoyl-CoA(4-). +51537604,Minocycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an a tetracycline zwittterion. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline. +160490,"Matteucinol is a dihydroxyflavanone that is (2S)-flavanone with hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a methoxy group at position 4'. It has a role as a radical scavenger and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone." +91859593,D-Manp-(1->2)-D-Araf is a disaccharide that is D-arabinofuranose in which the hydroxy group at position 2 has been converted into the corresponding D-mannopyranosyl derivative. It is a glycoside and a glycosylarabinose. It derives from a D-mannopyranose and a D-arabinofuranose. +16736656,"Alvaradoin G is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid." +126456480,(24S)-hydroxycholesterol 24-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 24-sulfate. +121920,"1D-myo-inositol 3,4,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-)." +25195388,"Fura-2 dye is a member of 1,3-oxazoles and an organic potassium salt. It has a role as a fluorochrome. It contains a fura-2(5-)." +441202,6-phospho-5-dehydro-2-deoxy-D-gluconic acid is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-). +19928,3-chlorocatechol is a chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is a member of monochlorobenzenes and a chlorocatechol. +86289771,Oscr#9 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid. It is a conjugate acid of an oscr#9(1-). +72715769,"2-hydroxyarachidate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyarachidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an icosanoate. It is a conjugate base of a 2-hydroxyarachidic acid." +3036672,D-galactosamine 1-phosphate is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine. +7048712,"(2R,3S,2'S)-nadolol is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'R)-nadolol." +107526,Aldehydo-D-glucose is the open chain form of D-glucose. It is a D-glucose and an aldehydo-glucose. It is an enantiomer of an aldehydo-L-glucose. +14409605,"Semi-beta-carotenone is a carotenone compound arising from oxidative cleavage of the 5',6'-double bond. It has a role as a plant metabolite. It is a carotenone, an enone, a diketone and a methyl ketone." +11350631,"(Z)-(1R)-cis-tefluthrin is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have R configuration. It is an enantiomer of a (Z)-(1S)-cis-tefluthrin." +439469,"2,6-dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine) is a member of the class of imines that is 2,3-dihydro-1,4-naphthoquinone imine in which the imine hydrogen has been replaced by a 3,5-dichloro-4-hydroxyphenyl group. It is a member of tetralins, an imine, a chlorophenol and a dichlorobenzene." +102213,Cordysinin B is a member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of adenosines and an ether. It derives from an adenosine. +26612,3-hydroxydecanoic acid is a medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. It has a role as an antimitotic and an Escherichia coli metabolite. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 3-hydroxydecanoate. +46173186,Alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-) is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA. +11747,"Pentane-2,3-dione is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has a role as a flavouring agent. It is an alpha-diketone and a methyl ketone. It derives from a hydride of a pentane." +91861191,"Beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and a heptasaccharide derivative." +5460709,"Dec-9-enoate is a medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a dec-9-enoic acid." +5893,"NAD(+) is the oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a NAD(P)(+) and a NAD. It derives from a deamido-NAD(+). It is a conjugate acid of a NAD zwitterion and a NAD(1-)." +49935,Butane-1-sulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of a butane-1-sulfonate. +11592643,"Abacopterin D is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has a role as a metabolite. It is an organic heterotetracyclic compound, a polycyclic ether, a glycoside and a monosaccharide derivative. It derives from a (2S)-flavan-4-ol and a beta-D-glucose." +160679,"2-O-methylcytosine is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has a role as a metabolite. It is an aminopyrimidine, an aromatic ether and a methylcytosine. It derives from a cytosine." +52952436,"Alpha-nimolactone is an acetate ester, a gamma-lactone, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound. It has a role as a plant metabolite." +6419712,UDP-N-acetyl-D-galactosamine is a UDP-sugar having N-acetyl-D-galactosamine as the sugar component. It derives from an UDP-D-galactosamine. It is a conjugate acid of an UDP-N-acetyl-D-galactosamine(2-). +118797924,"1-[(10Z,13Z,16Z)-docosatrienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a linoleic acid." +5281166,Jasmonic acid is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a plant metabolite and a member of jasmonates. It is a conjugate acid of a jasmonate(1-). It is an enantiomer of a (+)-jasmonic acid. +86290119,(S)-oxpoconazole fumarate is a fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole. It contains a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole fumarate. +9543722,"1-oleoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and linoleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid." +24796509,"(3S,4E)-3-methyldec-4-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate." +25246013,(3Z)-phytochromobilin(2-) is dicarboxylate anion of (3Z)-phytochromobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (3Z)-phytochromobilin. +123800,N(6)-carboxymethyl-L-lysine is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has a role as an antigen. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. +442428,"Naringin is a disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a neohesperidoside. It derives from a (S)-naringenin." +13643887,Jeffamine M-600 is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxyethyl termination at the other. A common crystallisation reagent. It is a polyether and a primary amino compound. +70678697,"Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)." +5311105,"BE-23372M is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has a role as a metabolite, a tyrosine kinase inhibitor and an antimicrobial agent. It is a polyphenol and a butenolide." +11954132,"7-hydroxy-3,4-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 6 and 7 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran." +71581173,"(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-)." +126456503,"20-hydroxyprostaglandin A1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin A1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin A1(1-). It is a conjugate base of a 20-hydroxyprostaglandin A1." +53297457,Oritavancin bisphosphate is a phosphate salt obtained by combining oritavancin with two molar equivalents of phosphoric acid. Used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms. It has a role as an antibacterial drug. It contains an oritavancin. +10851,Trilaurin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester. +79954,"Primuline (acid form) is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'. It has a role as a fluorochrome and a histological dye. It is a member of benzothiazoles, a ring assembly, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate." +15606546,Ethanolammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate. +132472332,"17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate is a docosanoid anion that is the conjugate base of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid." +14484,N-acetylcysteamine is a member of the class of acetamides that is the N-acetyl-deriavtive of cysteamine. It has a role as a metabolite. It derives from a cysteamine. +11966207,"Farnesoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. It is an unsaturated fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a farnesoic acid and a coenzyme A." +11362101,"Caseargrewiin D is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol." +119058158,"5,6-EET(1-) is an EET(1-) that is the conjugate base of 5,6-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5,6-EET." +5281662,"Swertianolin is a xanthone that is bellidifolin in which a beta-Dglucopyranosyl residue is attached at position O-8 via a glycosidic linkage. It is isolated particularly from Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antioxidant and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a bellidifolin." +5460541,L-aspartate(2-) is an aspartate(2-) that is the conjugate base of L-aspartate(1-). It has a role as a fundamental metabolite. It is an aspartate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-aspartate(1-). It is an enantiomer of a D-aspartate(2-). +988,Pantothenic acid is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate. +70678654,6'''-oxoneomycin C(5+) is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 6'''-oxoneomycin C. +70680337,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino heptasaccharide consisting of two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose disaccharide units linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. The anomer of beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope. +25129429,Etnangien is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic. +131953083,Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol. +1550489,Pyrimidine-2-thiol is pyrimidine substituted at C-2 by a sulfanyl group. It has a role as a corrosion inhibitor and an allergen. It is a member of pyrimidines and an aryl thiol. +25113192,Dodecanoyl-AMP is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. It derives from a dodecanoic acid. It is a conjugate acid of a dodecanoyl-AMP(1-). +16736863,"Ascidiathiazone B is an organic heterotricyclic compound, that is 5,10-dioxo-5,10-dihydro-1H-[1,4]thiazino[3,2-g]quinoline 4,4-dioxide substituted at position 7 by a carboxy group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a sulfone, an organic heterotricyclic compound, a monocarboxylic acid, an alkaloid and a member of p-quinones." +107971,"Daidzein 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a daidzein." +51351802,Beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a linear amino trisaccharide having beta-D-galactose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino trisaccharide and a glucosamine oligosaccharide. +5274585,"Miquelianin is a quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities. It has a role as a metabolite, an antioxidant and an antidepressant. It is a beta-D-glucosiduronic acid and a quercetin O-glycoside." +171852,"2',3',4',5'-tetrachlorobiphenyl-3-ol is an organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2', -3', -4' and -5'. It is a tetrachlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol." +9925886,"1-deoxysphinganine is a bioactive sphingoid, sphinganine, in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as an antineoplastic agent. It is a sphingoid and an amino alcohol. It derives from a sphinganine. It is a conjugate base of a 1-deoxysphinganine(1+)." +52931203,N-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as (13Z)-docosenoyl. It has a role as a mouse metabolite. It derives from an erucic acid. +135459889,"2,6,8-trihydroxypurin-7-ide is a urate(1-). It is a conjugate base of a 7H-purine-2,6,8-triol. It is a conjugate acid of a 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is a tautomer of a 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate, a 2,8-dihydroxy-1H-purin-6-olate and a 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate." +657308,"Ipratropium bromide is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent, a muscarinic antagonist and an antispasmodic drug. It contains an ipratropium." +51041305,"(22E)-24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraen-3-ol is a 3-hydroxy steroid that is 24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is a 3-hydroxy steroid and a member of cyclopropanes." +119058221,"(2E,5E)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5E)-tetradecadienoic acid. It has a role as a rat metabolite. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5E)-tetradecadienoyl-CoA(4-)." +40489139,3-linoleoyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-sn-glycerol. +160505,"Sulochrin is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester and a member of phenols. It derives from a demethylsulochrin. It is a conjugate acid of a sulochrin(1-)." +49859560,"1,2-dioctadecanoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as octadecanoyl (stearoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from an octadecanoic acid." +25010734,Tamoxifen citrate is a citrate salt. It has a role as an angiogenesis inhibitor and an anticoronaviral agent. It contains a tamoxifen. +20245,Nonacosanoic acid is a very long-chain fatty acid comprising of 29 carbon atoms. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a prostaglandin A1. +70680310,"3-oxoisoheptadecanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisoheptadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisoheptadecanoyl-CoA." +121225536,"N-arachidonoyl-2-oxoserotonin is a fatty amide obtained by formal condensation of the carboxy group of arachidonic acid with the amino group of 2-oxoserotonin. It has a role as a human metabolite. It is a fatty amide, a member of hydroxyindoles, a member of phenols and a member of oxindoles. It derives from a serotonin and an arachidonic acid." +52922000,"21-HDoHE is a (omega-1)-hydroxy fatty acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid substituted at position 21 by a hydroxy group. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and an (omega-1)-hydroxy fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 21-HDoHE(1-)." +56600066,"2-hydroxyrubiarbonone E is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, an enone, an enol and a tetrol." +161379,"Stephanthrine is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a 2-(dimethylamino)ethyl group. It is a cyclic acetal, an organic heterotetracyclic compound and a tertiary amino compound." +4507,"Nitrendipine is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester." +25200888,(S)-2-O-sulfonatolactate(2-) is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (S)-2-O-sulfolactic acid. +451489,Lithocholic acid sulfate is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-). +443913,Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a pelargonidin. +40561833,17alpha-ethynylestradiol 3-sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 17alpha-ethynylestradiol 3-sulfate. +56951725,D-galactosyl-N-tetracosanoylsphinganine is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten. +16654917,Ferrioxamine B is a Fe(III)-complexed hydroxamate siderophore comprising equimolar amounts of iron(3+) and desferrioxamine B(3-) It has a role as an Escherichia coli metabolite. It contains an iron(3+) and a desferrioxamine B(3-). +49852398,Sulfapyridine hydroxylamine is a pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a member of pyridines and a sulfonamide. It derives from a sulfanilamide. +9548759,Thiomorpholine-3-carboxylate is the conjugate base of thiomorpholine-3-carboxylic acid. It is a member of thiomorpholines and a monocarboxylic acid anion. It is a conjugate base of a thiomorpholine-3-carboxylic acid and a thiomorpholine-3-carboxylic acid zwitterion. +122706638,7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-). +7966,Cyclohexanol is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has a role as a solvent. It is a secondary alcohol and a member of cyclohexanols. +34059,"(+)-kotanin is a member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from an orlandin." +21872,"2-octynoic acid is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is a monounsaturated fatty acid and an acetylenic fatty acid." +91825690,"Alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp is a linear amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->3), (1->4) and (1->4). It is an amino pentasaccharide and a galactosamine oligosaccharide." +71002,N-benzoylalanine is an N-acylamino acid that is the N-benzoyl derivative of alanine. It has a role as a metabolite. It is an alanine derivative and a N-acyl-amino acid. +72551435,"Kaempferol 5-O-beta-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose." +91825595,"N,N,N-trimethylglycyl-CoA(3-) is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N,N,N-trimethylglycyl-CoA." +6331148,"NONOate(1-) is an organic anion that is the conjugate base of 1,1-diethyl-2-hydroxy-3-oxotriazane, obtained by deprotonation of the N-hydroxy group. It is a conjugate base of a 1,1-diethyl-2-hydroxy-3-oxotriazane." +46878594,"Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc is a branched amino hexasaccharide, which is a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide." +24779379,"1-[(9Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:5 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid." +129626733,2-hydroxyicosanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyicosanoyl-CoA; major species at pH 7.3. It derives from an icosanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyicosanoyl-CoA. +45480576,3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 4-phosphate is an aldooctose phosphate that is the 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. +9548882,"2,3-dinor-8-epi-prostaglandin F1alpha is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position. It derives from a prostaglandin F1alpha." +68109,"N-methyl-1,2,3,4-tetrahydroquinoline is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. It is a member of quinolines and a tertiary amine." +636374,"Alclometasone dipropionate is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone." +64727,"Mevinolinic acid is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It derives from a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate." +10261389,2-hydroxymethylglutaric acid is the 2-hydroxymethyl derivative of glutaric acid. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxymethylglutarate. +5055,Resorcinol monoacetate is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It derives from a resorcinol. +53355688,"Fruticoside A is a 3beta-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a 3beta-hydroxy steroid, a 21-hydroxy steroid and a triol." +86289505,Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a glucosamine oligosaccharide. +439784,"2,3-dihydrobiochanin A is a hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has a role as an antifungal agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a biochanin A. It is a conjugate acid of a 2,3-dihydrobiochanin A(1-)." +22298968,1-hexanoyl-sn-glycero-3-phosphate is a 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a 1-acyl-sn-glycerol 3-phosphate and a hexanoate ester. It is a conjugate acid of a 1-caproyl-sn-glycero-3-phosphate(2-). +90659860,Acarbose 7(IV)-phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-phosphate; major species at pH 7.3. It is a conjugate base of an acarbose 7(IV)-phosphate. +44237303,Adenosine 5'-pentaphosphate(6-) is an organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3. It is a conjugate base of an adenosine 5'-(hexahydrogen pentaphosphate). +71668304,"1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate." +15913,Trimethylphenylammonium hydroxide is a quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It contains a hydroxide and a trimethylphenylammonium. +123132011,O-pentadecanoylcarnitine is an O-acylcarnitine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite. It derives from a pentadecanoic acid. +105044,"[des-Arg(9)]-bradykinin is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has a role as a bradykinin receptor B2 agonist. It is a conjugate base of a [des-Arg(9)]-bradykinin(1+)." +25245167,"Phosphonoacetaldehyde(1-) is an organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a phosphonoacetaldehyde." +28284258,(R)-imazaquin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazaquin. It is a conjugate base of a (R)-imazaquin. It is an enantiomer of a (S)-imazaquin(1-). +71768145,"5'-GTAACCGAAATCGGTTGA-3' is a single-stranded DNA oligonucleotide comprised of six deoxyadenosine, three deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence GTAACCGAAATCGGTTGA." +13183955,"1,3-dioleoyl-2-palmitoylglycerol is a triglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl while that at position 2 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid." +11778517,"Multiplolide B is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has a role as a metabolite and an antifungal agent. It is a lactone, an epoxide and a secondary alcohol." +25244479,27-O-demethylrifamycin SV(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 27-O-demethylrifamycin SV. +45266701,1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) is an organophosphate oxoanion resulting from the removal of a total of three protons from the phosphate and carboxy groups of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate. +3019,"Diazoxide is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound." +9872620,5-bromouridine 5'-triphosphate is a pyrimidine ribonucleoside 5'-triphosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-triphosphate and an organobromine compound. It derives from an UTP. +24965990,"Suvorexant is an aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid with the secondary amino group of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole. An orexin receptor antagonist used for the management of insomnia. It has a role as a central nervous system depressant and an orexin receptor antagonist. It is a member of 1,3-benzoxazoles, a member of triazoles, a diazepine, an aromatic amide and an organochlorine compound." +45109801,"Gibberellin A20 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A20. It is a gibberellin ester, a lactone, a methyl ester, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A20." +2724170,D-homoserine is the D-enantiomer of homoserine. It is a homoserine and a D-alpha-amino acid. It is an enantiomer of a L-homoserine. It is a tautomer of a D-homoserine zwitterion. +19034555,Trans-4-hydroxycyclohexanecarboxylate is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. It derives from a cyclohexanecarboxylate. It is a conjugate base of a trans-4-hydroxycyclohexanecarboxylic acid. +47641,"Naftifine is a tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1E)-cinnamyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a sterol biosynthesis inhibitor. It is a member of naphthalenes, a tertiary amine and an allylamine antifungal drug." +97039,Benzo[c]phenanthren-2-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 2 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene and a weak xenoestrogen. It has a role as a xenobiotic metabolite and a xenoestrogen. +6603108,Scopolamine hydrobromide (anhydrous) is a hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide. It has a role as a muscarinic antagonist. It contains a scopolamine(1+). +13025455,N-formyl-L-tyrosine is an N-formyl amino acid that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a formyl group. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-formyl amino acid and a N-acyl-L-tyrosine. +136666736,(R)-lipoyl-GMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of (R)-lipoyl-GMP; major species at pH 7.3. It has a role as a mammalian metabolite. It is a conjugate base of a (R)-lipoyl-GMP. +90659042,L-selenohomocysteine zwitterion is an L-alpha-amino acid zwitterion obtained from L-selenohomocysteine by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-selenohomocysteine. +12439,"2,6-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate." +10169367,"Quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a quercetin O-glucoside that is quercetin substituted by a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside, a cinnamate ester and a disaccharide derivative. It derives from a trans-4-coumaric acid." +5351154,"Mitoguazone is a hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is a hydrazone and a member of guanidines. It derives from a methylglyoxal and an aminoguanidine. It is a conjugate base of a mitoguazone(2+)." +45266896,"N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid is a monocarboxylic acid amide, being a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain. It is a member of pyrazolidines and a monocarboxylic acid amide." +132282126,"Oscr#13(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#13, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#13." +16004692,"Macitentan is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent and an orphan drug. It is an organobromine compound, a member of pyrimidines, an aromatic ether, a ring assembly and a member of sulfamides. It derives from an ethylene glycol and an ACT-132577." +53480979,1-alpha-linolenoyl-sn-glycerol is a 1-acyl-sn-glycerol where alpha-linolenoyl is the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-alpha-linolenoylglycerol. It is an enantiomer of a 3-alpha-linolenoyl-sn-glycerol. +66559276,"Carlactone is a gamma-lactone that is furan-2(5H)-one which is substituted by a methyl group at position 3 and by a [(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxy group at position 5. It has a role as a plant hormone. It is a gamma-lactone and a cyclic acetal." +122164824,"N-acetylalliin is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. It is a L-alanine derivative, a L-cysteine derivative, a sulfoxide, a N-acetyl-L-amino acid and an olefinic compound. It derives from an alliin. It is a conjugate acid of a N-acetylalliin(1-)." +445032,L-arginine amide(1+) is a guanidinium ion resulting from the protonation of the guanidinyl group of L-arginine amide. It is a conjugate acid of a L-arginine amide. +36689113,Irinotecan(1+) is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an irinotecan. +86289191,"(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA." +49859589,Beta-D-glucosyl salicylate is a D-glucosyl salicylate in which the glucosyl moiety has beta-configuration at the anomeric centre. A transferrin binding compound used in research for cancer therapy. It is a D-glucosyl salicylate and a beta-D-glucoside. +2447,2-bromo-N-carbamoyl-3-methylbutanamide is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is a N-acylurea and an organobromine compound. +440031,"Fustin 3-O-beta-D-galactoside is a flavanone glycoside that consists of fustin attached to a beta-D-galactosyl moiety at position 3 via a glycosidic linkage. It is a beta-D-galactoside, a monosaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a fustin." +134692055,"HS_dp08_0001 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-GlcA-aManR (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate." +51351788,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +18666097,"1-hexadecanoyl-2-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe." +56927762,"3,8-dioxooct-5-enoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,8-dioxooct-5-enoyl-CoA." +104312,"4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonic acid is a member of the class of phenanthrolines that is 4,7-diphenyl-1,10-phenanthroline carrying two additional sulfo substituents at positions 4' and 4'' It has a role as an iron chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 4,7-diphenyl-1,10-phenanthroline." +440656,Epimelibiose is a glycosylgalactose composed of alpha-D-mannopyranose and alpha-D-galactopyranose units. It has a role as a plant metabolite and a mouse metabolite. +49852445,"(2S,3R,2'R)-nadolol is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'S)-nadolol." +9997028,"Ballotenic acid is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a diterpenoid, a carbobicyclic compound, a gamma-lactone, a monocarboxylic acid and a member of octahydronaphthalenes." +160817,"1-hydroxy-2-methyl-9,10-anthraquinone is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by a hydroxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite." +59497166,"(3E)-3-(methoxyimino)propane-1,2-diol is an oxime O-ether obtained by formal condensation of glyceraldehyde with O-methylhydroxylamine. It is an oxime O-ether and a glycol. It derives from a glyceraldehyde." +16091522,"Ternstroside D is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid." +16116603,"Schweinfurthin G is a stilbenoid that is the 3-deoxy derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid. It derives from a vedelianin." +11172711,"8,5'-cyclo-2'-deoxyadenosine is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyadenosine. It has a role as a Mycoplasma genitalium metabolite. It is an organic heterotetracyclic compound, a bridged compound, a N-glycosyl compound, a diol and an aromatic amine. It derives from a 2'-deoxyadenosine." +15433,Dodecyldimethylamine N-oxide is a tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine. It has a role as a plant metabolite and a detergent. It derives from a hydride of a dodecane. +86583339,"1-palmitoyl-2-[(10E)-9-hydroperoxyoctadecenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which 1 and 2-acyl groups are specified as palmitoyl (hexadecanoyl) and (10E)-9-hydroperoxyoctadecenoyl respectively. It derives from a 9-hydroperoxy-10E-octadecenoic acid and a hexadecanoic acid." +11109238,"Crocetin dialdehyde is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions. It is an enal, a dialdehyde and an apo carotenoid diterpenoid." +5460948,"L-histidinate(1-) is the L-enantiomer of histidinate(1-), It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-histidine. It is a conjugate acid of a L-histidinate(2-). It is an enantiomer of a D-histidinate(1-)." +121225557,"11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-) is an peptide anion obtained by deprotonation of the carboxylic acid groups and protonation of the amino group of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid; major species at pH 7.3. It is a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid." +46931180,Ins-1-P-Cer(d18:0/24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/24:0)(1-). +4138313,3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid. It is a conjugate base of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid. +734306,"2-(acetylamino)-4-methylphenyl acetate is an acetate ester that is phenyl acetate substituted by an acetylamino group at position 2 and a methyl group at position 4. It has a role as a human urinary metabolite. It is a member of acetamides, a member of toluenes and a member of phenyl acetates." +78357807,Osimertinib mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. Used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It contains an osimertinib(1+). +3082012,UDP-N-acetyl-alpha-D-galactosamine 4-sulfate is a UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-). +50909852,Heptosyl-(KDO)2-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a heptosyl-(KDO)2-lipid A. +165559,Delphinidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a delphinidin 3-O-beta-D-glucoside. +45267913,"Nitensidine E is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and a member of 1,4,5,6-tetrahydropyrimidines." +9964514,Asp-Ser is a dipeptide composed of L-aspartic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-serine. +49831806,"(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol." +10258,Indoxyl sulfate is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. It derives from an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-). +107715,Dihydroergocristine is ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It has a role as an adrenergic antagonist and a vasodilator agent. It derives from an ergocristine. It derives from a hydride of an ergotaman. +1549008,"Terbinafine is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, a P450 inhibitor and a sterol biosynthesis inhibitor. It is a tertiary amine, an acetylenic compound, a member of naphthalenes, an enyne and an allylamine antifungal drug. It is a conjugate base of a terbinafine(1+)." +129626744,"Carbocyclic thromboxane A2(1-) is a thromboxane anion that is the conjugate base of carbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a monocarboxylic acid anion, a thromboxane anion and a hydroxy fatty acid anion. It is a conjugate base of a carbocyclic thromboxane A2." +6398632,D-selenocysteinium is a selenocysteinium that has D configuration. It is a conjugate acid of a D-selenocysteine. It is an enantiomer of a L-selenocysteinium. +44602447,Amoxicilloyl-butylamine is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-). +44449087,"Monepantel is a secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has a role as an anthelminthic drug and a nematicide. It is a nitrile, an aryl sulfide, an aromatic ether, a member of (trifluoromethyl)benzenes and a secondary carboxamide." +24778703,"1-hexadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:4 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from a hexadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid." +5793,"D-glucopyranose is a glucopyranose having D-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a D-glucose and a glucopyranose." +440719,(S)-2-acetamido-6-oxopimelic acid is an oxo dicarboxylic acid and a N-acyl-amino acid. It derives from a (S)-2-amino-6-oxopimelic acid. It is a conjugate acid of a (S)-2-acetamido-6-oxopimelate(2-). +3385,"5-fluorouracil is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It derives from a uracil." +71581151,N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine. +91846029,"Alpha-D-GlcpNAc-(1->3)-D-Glcp is an amino disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivative. It is an amino disaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a D-glucopyranose and a N-acetyl-alpha-D-glucosamine." +71627230,"(10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA." +441383,"(2R,4S)-terconazole is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole." +656511,Mezlocillin is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-). +53262276,3-isopropenylpimeloyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid. It derives from a coenzyme A. +46878366,"Doxapram hydrochloride monohydrate is the monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram hydrochloride (anhydrous)." +86289114,Alpha-NAD(1-) is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is a conjugate base of an alpha-NAD(+). +6950106,Ethylmalonate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid. It is a dicarboxylic acid dianion and an ethylmalonate. It is a conjugate base of an ethylmalonic acid. +304590,"5-formyluracil is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a human metabolite and a mutagen. It is a pyrimidone, an aldehyde and a nucleobase analogue. It derives from a 5-hydroxymethyluracil and a thymine." +72715800,"3-O-beta-D-glucosyl-D-glucuronate is a carbohydrate acid anion that is the conjugate base of 3-O-beta-D-glucosyl-D-glucuronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-O-beta-D-glucosyl-D-glucuronic acid." +51405081,"9(R)-HODE(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(R)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(R)-HODE. It is an enantiomer of a 9(S)-HODE(1-)." +5281162,"Ethyl (2E,4Z)-deca-2,4-dienoate is a fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol. It has a role as a plant metabolite, a flavouring agent, a fragrance and a kairomone. It derives from a (2E,4E)-deca-2,4-dienoic acid." +123719,"5,5'-dimethyl-BAPTA is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA." +45266664,Ile(5)-angiotensin II dizwitterion is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II. +5280604,Undecaprenyl diphosphate is a polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. It is a polyprenyl diphosphate and an undecaprenyl phosphate. +71581174,"(R)-3-hydroxylauroyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxylauroyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxylauroyl-CoA." +11690019,"Nelociguat is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has a role as a soluble guanylate cyclase activator, an antihypertensive agent, a drug metabolite and a vasodilator agent. It is a pyrazolopyridine, a member of monofluorobenzenes, a carbamate ester and an aminopyrimidine." +5494866,"Isowighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone." +92136101,Beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD1b(d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-). It is a conjugate base of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0). +6439070,"10,11-dihydroleukotriene B4 is a leukotriene obtained by formal dehydrogenation of the 10,11-double bond in leukotriene B4. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 10,11-dihydroleukotriene B4(1-)." +134692078,Ganglioside GM2 (18:0) methyl ester is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been esterified to form its methyl ester. It is a sialotriaosylceramide and a methyl ester. It derives from a ganglioside GM2 (18:0). +132282518,"Malacidin A is a homodetic cyclic peptide containing a 28-membered ring and consisting of 3-methyl-N-[(2E,4Z)-8-methylnona-2,4-dienoyl]-L-alpha-aspartyl, (2S)-2,3-diaminobutanoyl, D-valyl, L-lysyl, 3-hydroxy-L-alpha-aspartyl, L-alpha-aspartyl, glycyl, 3-methyl-D-alpha-aspartyl, L-valyl, and (4R)-methyl-L-proline joined in sequence and cyclised by condensation of the beta-amino group of the 2,3-diaminobutanoyl residue with the carboxy group of the 4-methylproline residue. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide." +5281318,"Cucurbitacin D is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane." +5284329,"Purmorphamine is a member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has a role as an osteogenesis regulator and a SMO receptor agonist. It is a member of purines, a member of morpholines, an aromatic ether and a secondary amino compound. It derives from a hydride of a 9H-purine." +29919281,"(S)-imazamox is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox." +107969,"Fingolimod hydrochloride is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has a role as a sphingosine-1-phosphate receptor agonist, an immunosuppressive agent and a prodrug. It is a hydrochloride and an organic salt. It contains a fingolimod(1+)." +719451,"(E)-3-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid." +3945661,N-(indole-3-acetyl)leucine is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a leucine derivative. It derives from an indole-3-acetic acid. +4739550,3-ammonio-3-phenylpropanoate is an amino-acid zwitterion arising form transfer of a proton from the carboxy to the amino group of 3-amino-3-phenylpropanoic acid; major species at pH 7.3. It is a tautomer of a 3-amino-3-phenylpropanoic acid. +86290021,"(2S)-1-O-(9Z,12Z)-octadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-(alpha-D-galactopyranosyl(1->6)-beta-D-galactopyranosyl)-sn-glycerol is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a 6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a galactoglycerolipid and a disaccharide derivative." +9543616,"10-hydroxy-(2E,8E)-decadien-4-ynoic acid is a polyunsaturated fatty acid that is deca-2,8-dien-4-ynoic acid substituted at position 10 by a hydroxy group (the 2E,8E-geoisomer) It has a role as a metabolite. It is a straight-chain fatty acid, a medium-chain fatty acid, an acetylenic fatty acid and a hydroxy polyunsaturated fatty acid." +6925666,Naproxen(1-) is the anion formed from naproxen by loss of a proton from the carboxy group. It is a conjugate base of a naproxen. +835,Dehydroascorbic acid is a tetrahydrofuranone. It has a role as a mouse metabolite. It derives from an ascorbic acid. It is a conjugate acid of a dehydroascorbide(1-). +86289430,L-erythro-N-dodecanoylsphingosine is a sphingolipid that is the N-dodecanoyl (lauroyl) derivative of L-erythro-sphingosine. It derives from a dodecanoic acid and a L-erythro-sphingosine. +22178220,Iron(III) citrate monohydrate is a hydrate that is the monohydrate form of iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It contains an iron(III) citrate. +7276,Styrene oxide is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene. +91850171,"Alpha-D-Glcp-(1->3)-beta-D-Galp is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 3 has been has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside, an alpha-D-Glcp-(1->3)-D-Galp and a glycosylgalactose. It derives from a beta-D-galactose." +24778899,1-[(11Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and docosanoyl respectively. It derives from a cis-vaccenic acid and a docosanoic acid. +70679127,"Neopentalenolactone D is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a metabolite. It is a monocarboxylic acid, an organic heterotricyclic compound and a sesquiterpene lactone. It is a conjugate acid of a neopentalenolactone D(1-)." +46878399,2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-beta-D-galactopyranose(2-) is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-beta-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. +4068592,Taurine zwitterion is the zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group. It is the major species existing at physiological pH. It is a tautomer of a taurine. +9543736,"1-palmitoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It derives from an arachidonic acid and a hexadecanoic acid." +8172,"Triethylene glycol is a poly(ethylene glycol) that is octane-1,8-diol in which the carbon atoms at positions 3 and 6 have been replaced by oxygen atoms. It has a role as a plasticiser. It is a poly(ethylene glycol), a diol and a primary alcohol." +49792045,"Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0)." +46878600,4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-) is the dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is a dicarboxylic acid dianion and a carbohydrate acid anion. It is a conjugate base of a 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. +7509,Benzyl thiol is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a thiol and a member of benzenes. It derives from a hydride of a toluene. +16069591,"12-epi-fischerindole G is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an olefinic compound, an organochlorine compound and a fischerindole alkaloid." +53481000,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-eicosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid. +5471610,"7-epiclusianone is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has a role as a metabolite, an anti-allergic agent, an antibacterial agent, a trypanocidal drug, a vasodilator agent and an anti-inflammatory agent. It is an enol, an enone, a bridged compound and an aromatic ketone." +71581075,"14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3 is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. It is a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E3." +7770,"Propyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol." +70680372,N-pentacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d42:1). It derives from a 15-methylhexadecasphing-4-enine. +129626748,"18-hydroxycarbocyclic thromboxane A2(1-) is a thromboxane anion that is the conjugate base of 18-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 18-hydroxycarbocyclic thromboxane A2." +23658622,"Spongotine A is a member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has a role as an antineoplastic agent and a marine metabolite. It is a bromoindole, a bisindole alkaloid, a member of imidazolines and an aromatic ketone." +70697845,"5-galloylquercetin-3-O-alpha-L-arabinofuranoside is a quercetin O-glucoside in which quercetin is attached to a alpha-L-arabinofuranosyl group at position 3 via a glycosidic linkage while the hydroxy group at position 5 is replaced by a galloyl group. Isolated from the young leaves of Calycolpus warscewiczianus, it exhibits activity against a chloroquine-resistant strain of Plasmodium falciparum. It has a role as a metabolite and an antiplasmodial drug. It is a glycosyloxyflavone, a trihydroxyflavone, an alpha-L-arabinofuranoside and a monosaccharide derivative. It derives from a gallic acid." +71464626,"Asp-Leu-Phe-Val is a tetrapeptide composed of L-aspartic acid, L-leucine, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-phenylalanine and a L-valine." +679,"Dimethyl sulfoxide is a 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. It has a role as a polar aprotic solvent, a radical scavenger, a non-narcotic analgesic, an antidote, a MRI contrast agent, an Escherichia coli metabolite and an alkylating agent. It is a sulfoxide and a volatile organic compound." +5078,"Rizatriptan is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It derives from a N,N-dimethyltryptamine." +5460866,D-glutaminate is an optically active form of glutaminate having D-configuration. It is a conjugate base of a D-glutamine. It is an enantiomer of a L-glutaminate. +72193732,"Decanedioyl-CoA is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of decanedioic acid. It derives from a sebacic acid. It is a conjugate acid of a decanedioyl-CoA(5-)." +6443739,"(2E)-3-methylhex-2-enoic acid is a monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics. It is a short-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a (2E)-hexenoic acid. It is a conjugate acid of a (2E)-3-methylhex-2-enoate." +3059,"Diflunisal is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an organofluorine compound and a monohydroxybenzoic acid. It derives from a salicylic acid and a 1,3-difluorobenzene." +86289480,"1,2-dicapryl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dicapryl-sn-glycero-3-phosphate." +45266572,"3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-) is pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA." +446373,"2,3-di-O-phytanyl-sn-glycerol is a dialkylglycerol that is glycerol alkylated at positions 1 and 2 by phytanyl groups with (R)-configuration at position 2." +135398570,"3',5'-cyclic GMP is a 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a guanyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic GMP(1-)." +126961147,8-formyl-8-demethylriboflavin 5'-phosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-formyl-8-demethylriboflavin 5'-phosphate. +17756768,UDP-4-deoxy-4-formamido-beta-L-arabinopyranose is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-). +11272944,"Theograndin II is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone and a monosaccharide sulfate. It derives from a hypolaetin." +24771788,"1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene." +52952525,"Pescaprein XXVIII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and an octanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid." +70679092,N-pentacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +121304016,"Remdesivir is a carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has a role as an antiviral drug, a prodrug and an anticoronaviral agent. It is a carboxylic ester, a pyrrolotriazine, a nitrile, a phosphoramidate ester, a C-nucleoside and an aromatic amine. It derives from a GS-441524." +86840,"Myrtenic acid is a monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a plant metabolite. It is a monoterpenoid, an alpha,beta-unsaturated monocarboxylic acid and a bridged compound. It derives from an alpha-pinene." +71464691,"Ala-Asp-Ser is a tripeptide composed of L-alanine, L-aspartic acid, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-serine." +25203078,"(9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate." +53477718,N-vinylacetylglycine is an N-acylglycine with an acyl group that is but-3-enoyl. It has a role as a metabolite. It derives from a glycine and a but-3-enoic acid. +5283128,"6-trans-leukotriene B4 is a leukotriene that is the 6-trans-isomer of leukotriene B4. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 6-trans-leukotriene B4(1-)." +10351686,"D-threonolactone is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3S,4R-diastereomer). It is a diol and a butan-4-olide. It is an enantiomer of a L-threonolactone." +86289441,"Quercetin 3,3',7-trissulfate(4-) is a flavonoid oxoanion that is a tetraanionic form of quercetin 3,3',7-trissulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate(3-)." +45479543,Menaquinol-11 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eleven isoprenoid units. It has a role as an electron donor. +5280863,"Kaempferol is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion." +13109,"Levonorgestrel is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin, a synthetic oral contraceptive and a female contraceptive drug. It derives from a norgestrel. It is an enantiomer of a dexonorgestrel." +50986245,"2,4-didehydro-3-deoxy-L-rhamnonate is a carbohydrate acid anion that is the conjugate base of 2,4-didehydro-3-deoxy-L-rhamnonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,4-didehydro-3-deoxy-L-rhamnonic acid." +71768169,2-linoleoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2. It is a lysophosphatidylcholine(0:0/18:2) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid. +70680258,"Caulophine is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one substituted by 2-(dimethylamino)ethyl group at position 3, hydroxy groups at positions 4 and 5 and two methoxy groups at positions 1 and 6 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of fluoren-9-ones, a tertiary amino compound, a polyphenol, an aromatic ether and an alkaloid." +11966274,Antimonate(2-) is a divalent inorganic anion obtained by removal of two protons from antimonic acid. It is an antimony oxoanion and a divalent inorganic anion. It is a conjugate base of an antimonate(1-). It is a conjugate acid of an antimonate(3-). +5461016,Nonanoate is a medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a nonanoic acid. +122850,"(+)-dihydrokaempferol is a tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has a role as a metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a kaempferol. It is a conjugate acid of a (+)-dihydrokaempferol 7-oxoanion." +49791975,O-demethylpuromycin(1+) is the conjugate acid of O-demethylpuromycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an O-demethylpuromycin. +70679251,"4-hydroxy-15-methylhexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 4-hydroxy-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecaphytosphingosine." +24906314,Ferroheme o is a ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2. It is a heme o and a ferroheme. It is a conjugate acid of a ferroheme o(2-). +834,Cystathionine is a modified amino acid generated by enzymic means from homocysteine and serine. It has a role as a metabolite. It is a member of cystathionines and an organic sulfide. +214356,"Fosfluconazole is a member of triazoles, a triazole antifungal drug and a conazole antifungal drug. It has a role as a prodrug. It derives from a fluconazole." +5893006,"4-acetoxy-3-methoxy-trans-cinnamaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a member of cinnamaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from an (E)-cinnamaldehyde." +79015,"Methanediol is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound." +287064,"Methyl 3,4-dihydroxybenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid." +121841,"DOTA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane." +28147631,(R)-piperazin-4-ium-2-carboxamide(1+) is conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (R)-piperazine-2-carboxamide. +86289738,"Icas#1 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1." +24906307,Indol-3-ylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. It derives from a coenzyme A and an indole-3-acetic acid. It is a conjugate acid of an indol-3-ylacetyl-CoA(4-). +34526,"Pirimiphos-methyl is an organic thiophosphate that is O,O-dimethyl O-pyrimidin-4-yl phosphorothioate substituted by a methyl group at position 6 and a diethylamino group at position 2. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant. It is an organic thiophosphate and an aminopyrimidine. It derives from a 2-diethylamino-6-methylpyrimidin-4(1H)-one." +73509,Homoserine lactone is a butan-4-olide having an amino substituent at the 2-position. It has a role as an Escherichia coli metabolite. It is a primary amino compound and a butan-4-olide. It is a conjugate base of a homoserinium lactone. +78391299,10-hydroxyoctadecanoate is a hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid. It is a conjugate base of a 10-hydroxyoctadecanoic acid. +86289293,"Alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino tetrasaccharide comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues, with linkages as shown." +56926116,"Withalongolide E is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 11 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid." +25245024,"4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) is conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3. It is a conjugate base of a 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde." +5988,"Sucrose is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite." +44724350,Mexiletine hydrochloride is a hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a mexiletine. +6711158,"2',7'-difluorofluorescein is a xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'. It has a role as a fluorochrome." +10100906,"Delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. It is an anthocyanin cation, a beta-D-glucoside and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine." +119058148,"(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid." +442896,"Magnoshinin is a neolignan that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 repectively. It has a role as an anti-inflammatory agent and a metabolite. It is a member of methoxybenzenes, a member of naphthalenes and a neolignan." +45479292,"Trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-) is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate." +441979,"Alstonine is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has a role as an antipsychotic agent. It is a methyl ester, an organic heteropentacyclic compound, a zwitterion and an indole alkaloid. It is a conjugate base of an alstonine(1+)." +2761492,"3-chloro-L-phenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monochlorobenzenes." +71728402,"2,4,4',6-tetrahydroxydibenzoylmethane is a beta-diketone that is dibenzoylmethane with hydroxy substituents at C-4 of one phenyl group and at C-2, -4 and -6 of the other. It has a role as an antineoplastic agent. It is a beta-diketone and an aromatic ketone. It derives from a dibenzoylmethane." +46873823,Beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl glycosyl diphosphate having eleven prenyl units and with beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). +21145165,"1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate is the conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3. It is a conjugate base of a 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid." +6918469,"Altenusin is a carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria and several other fungal species. It has a role as an antifungal agent and a fungal metabolite. It is a polyphenol, a carboxybiphenyl, an aromatic ether, a member of hydroxybiphenyls and a member of catechols." +71423370,"Gly-Arg-Pro is a tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a glycine, a L-arginine and a L-proline." +5461064,Oxomalonate(1-) is a dicarboxylic acid monoanion. It derives from a malonate(1-). It is a conjugate base of an oxomalonic acid. It is a conjugate acid of an oxomalonate(2-). +51041306,"24-methylene-19-norcholesta-1,3,5(10)-trien-3-ol is a 3-hydroxy steroid that is 24-methylene-19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite." +11062553,Hypotaurocyamine is a member of guanidines and an organosulfinic acid. It derives from a hypotaurine. It is a tautomer of a hypotaurocyamine zwitterion. +3082333,"3'-L-tryptophyl-AMP is an L-tryptophan derivative that is the ester obtained by formal condensation of the carboxy group of L-tryptophan with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tryptophan derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +62453,4-hydroxystyrene is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a styrene. +1949,"Ro 48-8071 is an aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It is an aromatic ketone, an aromatic ether, a member of monofluorobenzenes, a member of bromobenzenes, a tertiary amino compound and an olefinic compound. It derives from a benzophenone. It is a conjugate base of a Ro 48-8071(1+)." +155692,"Spinosin is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has a role as a plant metabolite and an anxiolytic drug. It is a flavone C-glycoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone." +72065,Cyclobutyrol is a hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has a role as a bile therapy drug. +14274807,"2-bromophenyl 2,4-dibromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines." +71627226,"(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-)." +132282130,Oscr#14-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#14. It derives from an oscr#14. It is a conjugate acid of an oscr#14-CoA(4-). +26275995,"Minocycline(1-) is an organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group. It is a conjugate base of a minocycline and a minocycline zwitterion." +57339302,Festuclavine(1+) is an organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a festuclavine. +15689,"4,5-dihydro-1,3-thiazol-2-amine is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound." +31736,Monobenzyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a benzyl alcohol. +71297319,"Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising two N-acetyl-alpha-neuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide." +21582644,"Spongia-13(16),14-dien-19-oic acid is a tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has a role as a metabolite and an androgen antagonist. It is a tetracyclic diterpenoid, a monocarboxylic acid and a cyclic ether." +6857376,6-deoxy-alpha-D-talopyranose is a deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen. +71297289,Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino trisaccharide consisting of 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by a alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-D-GlcpNAc and an alpha-L-Fucp-(1->6)-D-GlcpNAc. +14039,Acetohydrazide is a carbohydrazide that is hydrazine in which one of the hydrogens is replaced by an acetyl group. It has a role as a drug metabolite. It is a tautomer of an acetohydrazonic acid. +11271,"2,4-dimethyl-3-pentanone is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It derives from a pentan-3-one." +16061131,"15-HEPE is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid bearing an additional 15-hydroxy substituent. It has a role as a mouse metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid." +93408,"Procion orange MX-2R is a 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-yldiazenyl substituent at the 6-position. It has a role as a dye. It is an azo compound and a chloro-1,3,5-triazine." +77879312,"3-[(2-aminoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring an additional (2-aminoethyl)sulfanyl substituent at position 3. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound." +56927808,Pentalen-13-al is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. It is an enal and a sesquiterpenoid. It derives from a pentalenene. +126456518,"13-[(9Z)-hexadecenoyloxy]octadecanoate is a mnocarboxylic acid anion that is the conjugate base of 13-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-hexadecenoyloxy]octadecanoic acid." +5365872,"Geranyllinalool is a diterpenoid that is linalool in which one of the terminal methyl hydrogens is substituted by a geranyl group (the 6E,10E-geoisomer) It has a role as a metabolite, a fragrance and an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a tertiary alcohol and a diterpenoid." +71464644,3-methylthioaspartate(1-) is an alpha-amino-acid anion obtained by deprotonation of the two carboxy groups and protonation of the amino group of 3-methylthioaspartic acid. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a 3-methylthioaspartic acid. +20843321,"Neoglucobrassicin(1-) is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a neoglucobrassicin." +70678796,Alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol is a polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-). +44558869,O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine is a non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. +70678736,"Beta-D-GlcA2S-(1->4)-alpha-D-GlcNAc6S-(1->4)-D-GlcA is a linear trisaccharide derivative that consists of 2-sulfated beta-D-glucuronic acid, 6-sulfated N-acetyl-alpha-D-glucosamine and beta-D-glucuronic acid units connected in sequence by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an oligosaccharide sulfate and an amino trisaccharide." +6575,"Trichloroethene is a member of the class of chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2. It has a role as an inhalation anaesthetic and a mouse metabolite." +70697887,"Pyripyropene L is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an acetate ester, an organic heterotetracyclic compound, a member of pyridines and a sesquiterpenoid." +49866598,"3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid is an organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. It has a role as a hapten. It is a polycyclic ether and an organic heterotricyclic compound." +71464688,"Asp-Gln-Ser is a tripeptide composed of L-aspartic acid, L-glutamine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-serine." +5492929,"1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine." +193321,"5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane." +31378,"Fludrocortisone is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane." +11707590,"1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has a role as an antigen. It derives from an alpha-D-galactose." +1981,"Acemetacin is a carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has a role as a prodrug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a N-acylindole, a monocarboxylic acid, a carboxylic ester, an indol-3-yl carboxylic acid and a member of monochlorobenzenes. It derives from an indometacin." +5486549,Sinigrin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur. It is a conjugate acid of a sinigrin(1-). +5284557,"Ethisterone is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has a role as a progestin and a drug metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and a tertiary alcohol. It derives from a testosterone." +16131215,Abarelix is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as a hormone antagonist and an antineoplastic agent. +45266900,5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has a role as a hapten and an allergen. It is a sulfonamide and a nitroso compound. +119198,"Eseroline is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of phenols and a pyrroloindole." +2826723,Azanide is a nitrogen hydride and a monovalent inorganic anion. It is a conjugate base of an ammonia. It is a conjugate acid of a hydridonitrate(2-). +70652,Methyl L-tyrosinate is an L-tyrosyl ester that is the methyl ester of L-tyrosine. It is a methyl ester and a L-tyrosyl ester. +56927782,N-(8-carboxy-3-oxooctanoyl)-L-homoserine lactone is an N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent. It is a N-acyl-L-homoserine lactone and a dicarboxylic acid monoamide. +45266520,4-(hydroxymethylphosphinyl)-2-oxobutyrate is the carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. It derives from a butyrate. It is a conjugate base of a 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. +25085242,"DSGEGDFLAEGGGVR is a fifteen-membered polypeptide consisting of Asp, Ser, Gly, Glu, Gly, Asp, Phe, Leu, Ala, Glu, Gly, Gly, Gly, Val and Arg residues joined in sequence. It is a conjugate acid of a DSGEGDFLAEGGGVR(3-)." +121225527,N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-) is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate. +56927790,"N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3,3-dimethoxyalaninamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, an acetal and a monocarboxylic acid amide." +86138,"4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes." +5459941,(S)-2-O-sulfolactic acid is a 2-O-sulfolactic acid. It is a conjugate acid of a (S)-2-O-sulfonatolactate(2-). It is an enantiomer of a (R)-2-O-sulfolactic acid. +11629002,"Tebufloquin is a member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes. It has a role as an antifungal agrochemical. It is a member of quinolines, an organofluorine compound and an acetate ester." +50909841,"Alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is an amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence. It has a role as an epitope." +53478773,"1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an oleic acid." +46173739,N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-). +71464653,"Ala-Leu-Thr-Pro is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-proline units joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-proline." +132472329,"(4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid." +91826593,"3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate is a steroid acid anion that is the conjugate base of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid. It is a tautomer of a 4alpha-carboxy-5alpha-cholest-7-en-3beta-ol(1-)." +135440064,8-hydroxy-2'-deoxyguanosine is guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. It has a role as a biomarker. +53481444,2-arachidonoyl-sn-glycero-3-phosphate is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as arachidonoyl. It has a role as a mammalian metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phosphate(2-). +87975091,"Juvenile hormone I acid is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone I. It is an epoxy fatty acid, a juvenile hormone, an olefinic fatty acid, a polyunsaturated fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone I carboxylate." +440901,4-(phosphonooxy)-L-threonine is an O-phosphoamino acid and a L-threonine derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(phosphonatooxy)-L-threonine(2-). +21626540,"Kalopanaxsaponin C is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin." +5282613,"(E)-2,4,6-trimethyltetracos-2-enoic acid is a branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2. It is a branched-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid." +53477803,"O-heptadecanoylcarnitine is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has a role as a rat metabolite, a human metabolite and a biomarker. It derives from a heptadecanoic acid." +1388677,"(R)-tetrindole is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (R)-enantiomer of tetrindole. It is a conjugate base of a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole." +13031202,"2,4,6-trichlorophenolate is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. It is a conjugate base of a 2,4,6-trichlorophenol." +86290137,(25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA. +2942,"Dacarbazine is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has a role as an antineoplastic agent, an alkylating agent, a prodrug and a carcinogenic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative." +71627252,"(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-)." +53239708,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->6)-[beta-D-GalpNAc-(1->3)]-D-GalpNAc is an amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue. It is an oligosaccharide sulfate and an amino pentasaccharide. +5362622,Ethyl 3-hexenoate is a fatty acid ethyl ester of 3-hexenoic acid. It has a role as a metabolite. It derives from a 3-hexenoic acid. +4099777,"3-carboxy-3-hydroxypentanedioate is a citrate(2-) that is the dianion obtained by the deprotonation of the terminal carboxy groups of citric acid. It is a conjugate base of a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 2-(carboxymethyl)-2-hydroxysuccinate." +10461815,"PHA-665752 is a member of the class of indolones that is 1,3-dihydro-2H-indol-2-one which is substituted by a (2,6-dichlorobenzyl)sulfonyl group at position 5 and by a (1H-pyrrol-2-yl)methylidene group at position 2, the pyrrole ring of which is substituted by methyl groups at positions 3 and 5, and by a [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl group at position 4 (the Z,R isomer). It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of indolones, a pyrrolecarboxamide, a N-acylpyrrolidine, a sulfone, a dichlorobenzene, an enamide, a secondary carboxamide and a tertiary carboxamide." +91972243,"N-acetyl-L-methionine sulfoximine(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfoximine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-methionine sulfoximine." +51040902,"3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]arjunolic acid is a triterpenoid saponin that is arjunolic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from an arjunolic acid." +5461056,Dihydroorotate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid. It derives from an orotate. It is a conjugate base of a dihydroorotic acid. +23687886,"Sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate is an organic sodium salt having 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate as the counterion. It is an organic sodium salt and an organosulfonate salt. It contains a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate." +118987288,"Beta-D-GlcA-(1->3)-alpha-D-Xyl-(1->3)-beta-D-GlcA is a trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a trisaccharide." +5937,"Dimethylmyleran is a methanesulfonate ester that is hexane-2,5-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. It has a role as a mutagen and an alkylating agent." +11297086,1-O-(alpha-D-galactopyranosyl)-N-pamitoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a palmitoyl (hexadecanoyl) group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose. +138911130,Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. +53477654,"(R,Z)- 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) is the organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3. It is a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) and an organophosphate oxoanion. It is a conjugate base of a 2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate." +23669636,"Sodium ferulate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It contains a ferulate." +11451,3-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-3. It has a role as a metabolite. It derives from a phenol. +46878589,S881 is anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts. +338,"Salicylic acid is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate." +25171490,"2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +71464585,6''-O-carbamoylkanamycin A is a carbamoylkanamycin that is kanamycin A bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a kanamycin A. It is a conjugate base of a 6''-O-carbamoylkanamycin A(4+). +86289185,"(19Z,22Z,25Z,28Z)-tetratriacontatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid." +72193747,(S)-3-hydroxyoctanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxyoctanedioic acid. It is a conjugate acid of a (S)-3-hydroxyoctanedioyl-CoA(5-). +129626774,"N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-hexadecanoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a hexadecanoate and a margarate. It is a conjugate base of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine." +25113438,Hoffman's violet is a hydrochloride obtained by combining Hoffman's violet free base with one molar equivalent of hydrogen chloride. A specific stain for animal chromosomes. It has a role as a fluorochrome and a histological dye. +75818,(1S)-1-phenylethanamine is the (S)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1S)-1-phenylethanaminium. It is an enantiomer of a (1R)-1-phenylethanamine. +135567473,"1-O-(4-O-propyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-propyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +44584408,"(9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid is a trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has a role as a metabolite, an antibacterial agent and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is an acetylenic fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid." +25201168,"(S,S)-9,10-dihydroxyoctadecanoate is a hydroxy fatty acid anion that is the conjugate base of (S,S)-9,10-dihydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (S,S)-9,10-dihydroxyoctadecanoic acid." +24437,Sodium sulfite is an inorganic sodium salt having sulfite as the counterion. It has a role as a food preservative and a reducing agent. It is an inorganic sodium salt and a sulfite salt. It contains a sulfite. +24778842,1-octadecanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-eicosenoyl respectively. It derives from an octadecanoic acid and an (11Z)-icos-11-enoic acid. +90659784,"3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate is a steroid acid anion that is the conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a steroid acid anion and a 7-oxo monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid." +71448977,(R)-ethylmalonyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (R)-ethylmalonyl-CoA(5-). +135398662,"7,8-dihydropteroic acid is a pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. It derives from a pteroic acid. It is a conjugate acid of a 7,8-dihydropteroate." +107985,"Triptolide is an organic heteroheptacyclic compound, an epoxide, a gamma-lactam and a diterpenoid. It has a role as an antispermatogenic agent and a plant metabolite." +197034,"Streptothricin is an N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine. It has a role as a metabolite. It is a N-glycosyl compound, a carbamate ester, a member of guanidines, a lactam and a carboxamide." +11029,"Magnesium carbonate is a magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. It has a role as an antacid and a fertilizer. It is a magnesium salt, a carbonate salt and a one-carbon compound." +4077,Coenzyme M(1-) is an organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3. It is a conjugate base of a coenzyme M. +542,"5-oxo-2,5-dihydro-2-furylacetic acid is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate." +5312433,"(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoic acid is a polyunsaturated fatty acid that is hexadecanoic acid with unsaturation at positions 4, 7, 10 and 13. It is found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid." +162935,"3-bromo-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid that is 4,5-dihydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a marine xenobiotic metabolite. It is a member of bromobenzenes and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4,5-dihydroxybenzoate." +3614358,Glyoxylate is the conjugate base of glyoxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyoxylic acid. +182167,Isoproturon-monodemethyl is a member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite. +70789008,"UDP-alpha-D-kanosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-kanosamine." +42626466,"Beryllium-9 is the stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2." +86289123,"3-sulfolactaldehyde(1-) is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfolactaldehyde." +44156991,"Scutianthraquinone A is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly." +11790,"Alpha-naphthoflavone is an extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an aryl hydrocarbon receptor antagonist and an aryl hydrocarbon receptor agonist. It is an organic heterotricyclic compound, an extended flavonoid and a naphtho-gamma-pyrone." +16759310,N-arachidonoyl-gamma-aminobutyric acid is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a fatty amide and a N-acyl-gamma-aminobutyric acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-gamma-aminobutyrate. +71768174,"N,O-dioleoylethanolamine is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of oleoyl ethanolamide. It is a fatty acid ester, a fatty amide and a N,O-diacylethanolamine. It derives from an ethanolamine and an oleic acid." +56955917,"Emericellamide F is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." +8071,"1,2-dimethoxyethane is a diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has a role as a non-polar solvent. It derives from an ethylene glycol." +46906050,D-glycero-alpha-D-manno-heptose 7-phosphate(2-) is the dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 7-phosphate. +10643491,"1,3,7-trihydroxy-2,4-diisoprenylxanthone is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 4. It has been isolated from the stems of Cratoxylum cochinchinense It has a role as a metabolite and a plant metabolite. It is a member of xanthones and a member of phenols." +129626642,"(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a conjugate base of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid." +91859751,"HP_dp02_0007 is a heparin disaccharide that is 2-O-sulfo-alpha-L-idopyranuronic acid in which the hydroxy group at position 4 has been glycosylated by 2-N,6-O-disulfo-alpha-D-glucosamine. Sequence: GlcNS6S-IdoA2S. It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate." +5288217,"(Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2', 4, 4' and 6' and bromo groups at positions 3' and 5' respectively. It is a hydroxyaurone and a dibromobenzene. It derives from an aurone." +7045654,"D-cycloserine(1+) is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-cycloserine." +5460353,(S)-2-acetamido-6-oxopimelate(2-) is dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3. It is a conjugate base of a (S)-2-acetamido-6-oxopimelic acid. +5460289,(S)-dihydroorotate is a dihydroorotate that is the conjugate base of (S)-dihydroorotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-dihydroorotic acid. +86289179,"(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate is a tetracosapentaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid." +147043,Kinetensin is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It is a potent histamine releaser and may serve as an inflammatory mediator. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate base of a kinetensin(2+). +72715823,(2E)-hexadecenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-hexadecenedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (2E)-hexadecenedioyl-CoA(5-). +40537664,"Chaetochromin B is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a member of phenols and a biaryl." +118796889,Cariprazine(1+) is an organic cation obtained by protonation of cariprazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cariprazine. +52921677,"N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol." +91436,Octadec-9-enoate is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid. +121232726,"6-methylpretetramide(1-) is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide." +91856114,"Beta-D-Xylp-(1->2)-alpha-L-Arap-(1->6)-beta-D-Glcp is a trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. It derives from an alpha-L-Arap-(1->6)-beta-D-Glcp." +2578,"Carmustine is a member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound." +91825653,"(1S,2S)-1,2-dihydroxypropylphosphonate(1-) is an organophosphonate oxoanion obtained by deprotonation of one of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(2-)." +5460318,Lithocholate is a bile acid anion that is the conjugate base of lithocholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a lithocholic acid. +854158,(R)-nipecotamide is the (3R)-enantiomer of nipecotamide. It is a conjugate base of a (R)-nipecotamide(1+). It is an enantiomer of a (S)-nipecotamide. +5283493,"1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a tautomer of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion." +21580418,"Berkeleytrione is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol, a carbopolycyclic compound, a beta-diketone, a methyl ester and a tertiary alpha-hydroxy ketone." +7021866,"Ser-Tyr is a dipeptide formed from L-serine and L-tyrosine residues. It has a role as a metabolite. It is a dipeptide, a member of phenols, a primary alcohol and a secondary carboxamide. It derives from a L-serine and a L-tyrosine." +969516,"Curcumin is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an antifungal agent, a dye, a lipoxygenase inhibitor, a ligand, a radical scavenger, a contraceptive drug, an EC 3.5.1.98 (histone deacetylase) inhibitor, an immunomodulator, an iron chelator, a neuroprotective agent, a food colouring, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a polyphenol, a beta-diketone, an enone, a diarylheptanoid and an aromatic ether. It derives from a ferulic acid." +72193735,Dehydrocoformycin(1+) is an iminium ion obtained by selective protonation at position 4 on the diazepin ring of dehydrocoformycin. It is thought to be the major species at pH 7.3. It is a conjugate base of a dehydrocoformycin. +8418,Acene is a polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement. It is an ortho-fused polycyclic arene and a member of acenes. +53477653,Beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-p-NH2 is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. It derives from a beta-lactose. +136093831,"7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is a conjugate base of a 7-methyl-7,8-dihydroguanosine-5'-diphosphate." +146037143,"Premycofactocin is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of phenols and a member of pyrrolidin-2-ones." +53262390,D-glucosylsphingosine(1+) is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine. +53474710,2''-O-succinyl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-succinyl-D-ribofuranos-5-yl as the sugar component. It is a nucleotide-sugar and a hemisuccinate. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-succinyl-ADP-D-ribose(3-). +66855,"N(4)-acetylsulfamethazine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines." +4398339,"Hexanoate is a short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has a role as a human metabolite and a plant metabolite. It is a short-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 6:0. It is a conjugate base of a hexanoic acid." +13846660,"3'-deoxysappanol is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol." +90659842,Ethyl (13Z)-icosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-icosenoic acid with the hydroxy group of ethanol. +6978,2-nitro-p-toluidine is a C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. It derives from a p-toluidine. +46878597,Alanyl poly(glycerol phosphate)(1-) is the conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a member of alanyl poly(glycerol phosphate)s. +91666380,CDP-1-stearoyl-2-linoleoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-). +70284,2-(4-methyl-1-piperazinyl)ethanamine is a N-alkylpiperazine that is piperazine substituted by a methyl and a 2-aminoethyl group at the N atoms respectively. It has a role as a human metabolite. +86289671,"2,2,2-trifluoro-N-(8-hydroxyoctyl)acetamide is a trifluoroacetamide resulting from the formal condensation of the amino group of 8-aminooctan-1-ol with trifluoroacetic acid. It is a secondary carboxamide and a trifluoroacetamide." +322768,"2-bromo-2-{[(4-methylphenyl)sulfonyl]methyl}-1-indanone is a member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups. It is a member of indanones, an alpha-bromoketone and a sulfone." +44457531,L-gamma-glutamyl phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl phosphate. +439642,"Prostanoic acid is a carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is a saturated fatty acid, a carbocyclic fatty acid and a long-chain fatty acid." +72978,"Soulattrolide is a member of the class of coumarins that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a phenyl group at position 4, methyl groups at positions 6, 6, 10 and 11 and a hydroxy group at position 12 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum brasiliense and Calophyllum soulattri, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of coumarins and a secondary alcohol." +61163,"2-(morpholin-4-yl)ethanol is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is a primary alcohol, a tertiary amino compound and a member of morpholines." +6992012,"Beta-alanyl-L-lysinium is a peptide cation that is the conjugate acid of beta-alanyl-L-lysine zwitterion, arising from the protonation of one of the amino groups. Major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-lysine zwitterion." +7243,"1,2-phenylenediamine is a phenylenediamine in which the two amino groups are ortho to each other. It has a role as a hydrogen donor. It derives from a hydride of a benzene." +25195382,"7''-O-phosphohygromycin B is an aminoglycoside phosphate, an ortho ester and a hygromycin. It is a conjugate base of a 7''-O-phosphohygromycin B(1+)." +122198240,"(S)-PGJ2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (S)-PGJ2-S-glutathione conjugate(2-)." +21864432,"1,1,1-propanetricarboxylate is a tricarboxylic acid trianion obtained by deprotonation of the carboxy groups of 1,1,1-propanetricarboxylic acid. It is a conjugate base of a 1,1,1-propanetricarboxylic acid." +5920,"3,3',5-triiodo-L-thyronine is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion." +6926,2-aminobenzenesulfonic acid is an aminobenzenesulfonic acid carrying an amino group at position 2. It is a conjugate acid of a 2-aminobenzenesulfonate. +6971250,2-hydroxy-4-nitrophenolate is a phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrocatechol. +13291615,13(S)-HPODE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. It derives from a methyl linoleate and a 13(S)-HPODE. +91857070,Beta-D-Galp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of beta-D-galactopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-fucose. +257435,"2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7, a 1-pyrrolidinylmethyl group at position 6 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene, a member of phenols and a member of pyrrolidines." +158608,"Versicolorone tetracyclic form is the tetracyclic anthrafuran form of versicolorone. It is an anthrafuran, a versicolorone and a member of p-quinones." +21933914,"2-hydroxy-3-methylbutyrate is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 2-hydroxy-3-methylbutyric acid." +170014,"Dexverapamil hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of dexverapamil and hydrogen chloride. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil hydrochloride exhibits lower calcium antagonistic activity and toxicity than racemic verapamil hydrochloride. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It contains a dexverapamil(1+). It is an enantiomer of a (S)-verapamil hydrochloride." +73587,"Gly-His-Lys is a tripeptide composed of glycine, L-histidine and L-lysine residues joined in sequence. It has a role as a metabolite, a chelator, a vulnerary and a hepatoprotective agent." +23724704,"Pelargonidin 3-O-sophoroside is an anthocyanidin 3-O-sophoroside derived from pelargonidin It has a role as a plant metabolite, a mouse metabolite and a rat metabolite. It derives from a pelargonidin." +70788986,"Rifamycin-undecaketide carboxylic acid is a hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has a role as a bacterial metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a hydroxy-1,4-naphthoquinone." +6675,Taurocholic acid is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It derives from a cholic acid. It is a conjugate acid of a taurocholate. +129900391,"(5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-)." +91274,"Tiagabine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+)." +24778688,1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl (cis-vaccenoyl) respectively. It derives from a cis-vaccenic acid and a hexadecanoic acid. +122198263,"Yanuthone I is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone, a monocarboxylic acid, a primary alcohol and a secondary alcohol." +91857662,Beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-lactose. +5352910,"Methyl (2E)-3-(3-hydroxyphenyl)acrylate is a cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid It is a cinnamate ester, a member of phenols and a methyl ester. It derives from a trans-3-coumaric acid." +5282768,(11Z)-icos-11-enoic acid is an icosenoic acid having a cis- double bond at position 11. It has a role as a plant metabolite and a human metabolite. It is a conjugate acid of a gondoate. +84995,6-bromo-2-naphthyl beta-D-galactoside is a beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an organobromine compound and a beta-D-galactoside. It derives from a 6-bromo-2-naphthol. +1712093,"4-(ethoxymethylene)-2-phenyloxazol-5-one is a 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,3-oxazoles and a gamma-lactone." +9883541,"7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylic acid is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3 and an oxo group at position 10. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of catechols, a cyclic ether, a cyclic ketone, a monocarboxylic acid and an organic heterotricyclic compound." +10017651,"(S,S)-tramadol hydrochloride is a hydrochloride resulting from the reaction of (S,S)-tramadol with 1 molar equivalent of hydrogen chloride; the (S,S)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (S,S)-tramadol(1+). It is an enantiomer of a (R,R)-tramadol hydrochloride." +5281728,"(-)-trans-epsilon-viniferin is a stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (+)-trans-epsilon-viniferin." +108010,"L-indospicine is an alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer). It has a role as a hepatotoxic agent and a plant metabolite. It is a carboxamidine and a non-proteinogenic L-alpha-amino acid." +10360033,"Myrsinoic acid A is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a geranyl group at position 3 and a prenyl group at position 5. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor." +25171492,"3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E)-2-methylicos-2-enoic acid. It derives from an alpha,alpha-trehalose." +12110448,"(+)-morelloflavone is a biflavonoid found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone and a hydroxyflavanone." +86583418,Alpha-D-ribose 5-triphosphate is a D-ribose 5-triphosphate in which the ribose is in the furanose form and has alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-ribose 5-triphosphate(4-). +3036640,"D-ribose 1,5-bisphosphate is a ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 1- and 5-positions. It derives from a D-ribose. It is a conjugate acid of a D-ribose 1,5-bisphosphate(4-)." +4030255,"Trimethylenediaminium is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a trimethylenediamine." +10066724,"15beta-stemmadenine is a monoterpenoid indole alkaloid with forumula C21H26N2O3, isolated from the fruits of Tabernaemontana heyneana. It has a role as a plant metabolite. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a primary alcohol." +441728,"Deltaline is a diterpene alkaloid, a tertiary alcohol, a tertiary amino compound, an acetate ester, a cyclic acetal and an organic polycyclic compound. It derives from a hydride of an aconitane." +25200393,"15-hydroxysolavetivone is a sesquiterpenoid that is solavetivone substituted by a hydroxy group at position 15. It has a role as a plant metabolite. It is a sesquiterpenoid, a spiro compound, a cyclic ketone and a primary alcohol. It derives from a solavetivone." +93168,"D617 is a nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4 and an isopropyl group at position 2. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a dimethoxybenzene, a nitrile and a secondary amino compound." +25456,3-dodecylbenzenesulfonic acid is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group. +11064467,"Drimendiol is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane." +3782034,"Trimethylammonium is an ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a trimethylamine." +4831,"Pipemidic acid is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid substituted at position 2 by a piperazin-1-yl group and at position 8 by an ethyl group. A synthetic broad-spectrum antibacterial, it is used for treatment of gastrointestinal, biliary, and urinary infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a N-arylpiperazine, a pyridopyrimidine and a quinolone antibiotic." +469,2-aminoadipic acid is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoadipate(2-). +86289838,"(R,R)-3,17-dihydroxyoctadecanoic acid is an (omega-1)-hydroxy fatty acid that is (17R)-17-hydroxyoctadecanoic acid ((17R)-17-hydroxystearic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from a (R)-17-hydroxyoctadecanoic acid." +69221,Methyl glycinate is a glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. It has a role as a metabolite. +5462653,"Beta-aminopropionitrile hemifumarate is a fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has a role as an antineoplastic agent, an antirheumatic drug, a collagen cross-linking inhibitor and a plant metabolite. It contains a beta-ammoniopropionitrile." +24779326,1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and octadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-36:0. It derives from an octadecanoic acid. +9595287,"Oxamyl is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an antinematodal drug and an agrochemical. It derives from a methylcarbamic acid." +15120074,"Acetylseneciphylline is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and an acetate ester. It derives from a seneciphylline." +46879407,"Plakortide F free acid is a marine-derived polyketide endoperoxide that exhibits strong inhibitory activity against the opportunistic fungal pathogens Candida albicans, Cryptococcus neoformans and Aspergillus fumigatus. It has a role as an antifungal agent and a marine metabolite. It is a monocarboxylic acid, an organic peroxide, a member of dioxanes and a polyketide." +89871,Disulfanide is a sulfur hydride. It is a conjugate base of a disulfane. It is a conjugate acid of a disulfide(2-). +12004512,"Gedunin is a pentacyclic triterpenoid natural product found particularly in Azadirachta indica and Cedrela odorata. It has a role as an antimalarial, an antineoplastic agent, a Hsp90 inhibitor and a plant metabolite. It is a limonoid, an acetate ester, an epoxide, an enone, a member of furans, a pentacyclic triterpenoid, an organic heteropentacyclic compound and a lactone." +136093815,"DY-734 is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-734(3-)." +107905,"(-)-epicatechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a gallate ester and a polyphenol. It derives from a (-)-epicatechin and a gallic acid." +91666372,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)." +439616,(S)-mandelic acid is a (2S)-2-hydroxy monocarboxylic acid and a mandelic acid. It is a conjugate acid of a (S)-mandelate. It is an enantiomer of a (R)-mandelic acid. +12305768,"2alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid is a pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a betulinic acid. It derives from a hydride of a lupane." +10478755,"(1S)-1,23,25-trihydroxy-24-oxocalciol is a hydroxycalciol, an oxocalciol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a human metabolite." +5472495,"Sulindac sulfone is a sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor. It has a role as a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an apoptosis inducer. It is a sulfone, a monocarboxylic acid and an organofluorine compound. It derives from a sulindac." +6475682,"Sorgoleone is a member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate acid of a sorgoleone(1-)." +25203497,3-(2-methylthioethyl)malic acid is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 3-(2-methylthioethyl)malate(2-). +56843850,"Vortioxetine hydrobromide is a hydrobromide obtained by combining vortioxetine with one molar equivalent of hydrobromic acid. Used for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic antagonist and a serotonergic agonist. It contains a vortioxetine(1+)." +71728346,"Asperentin is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols." +86290081,"1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)(7-) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is a conjugate base of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate." +25200639,7-O-acetylsalutaridinol(1+) is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of a 7-O-acetylsalutaridinol. +9966159,Phe-His is a dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-histidine. It is a tautomer of a Phe-His zwitterion. +70698335,"(2S)-2-hydroxy-3,4-diketopentyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-3,4-diketopentyl phosphate." +14516,(methylsulfinyl)benzene is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It derives from a thioanisole. +439685,5-oxo-D-proline is the D-enantiomer of 5-oxoproline. It has a role as a metabolite. It is a D-proline derivative and a 5-oxoproline. It is a conjugate acid of a 5-oxo-D-prolinate. It is an enantiomer of a 5-oxo-L-proline. +3135,"SU4312 is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits neuroprotection against NO-mediated neurotoxicity. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a vascular endothelial growth factor receptor antagonist. It is a member of oxindoles, a tertiary amino compound and a substituted aniline." +124202053,"Polysorbate 40 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a palmitoyl group. It has a role as a nonionic surfactant." +18407,"5-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate." +50909884,Alpha-L-Rhap-(1->3)-D-ribitol is a alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has a role as a hapten. It derives from a ribitol. +58,2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a 2-oxo monocarboxylic acid and a short-chain fatty acid. It derives from a butyric acid. It is a conjugate acid of a 2-oxobutanoate. +86566448,"9,10-dimethoxypterocarpan-3-O-beta-D-glucoside is a member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a monosaccharide derivative, a beta-D-glucoside, a member of pterocarpans and an aromatic ether." +466151,"Prinomastat is a hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of thiomorpholines, a sulfonamide, an aromatic ether and a member of pyridines. It is a conjugate base of a prinomastat(1+)." +25195392,"FM 4-64(2+) is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position. It has a role as a fluorochrome. It is a tertiary amine, a pyridinium ion and a quaternary ammonium ion." +86289349,"2,4,6-trihydroxybenzophenone(1-) is a phenolate anion that is the conjugate base of 2,4,6-trihydroxybenzophenone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,4,6-trihydroxybenzophenone." +10435235,"LY-411575 is a dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe hearing loss. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a difluorobenzene, a lactam and a secondary alcohol." +70,4-methyl-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate. +44237382,N(5)-hydroxy-L-ornithine zwitterion is an amino acid zwitterion obtained from N(5)-hydroxy-L-ornithine by transfer of a proton from the alpha-carboxy group to the amino group. It is a tautomer of a N(5)-hydroxy-L-ornithine. +7015704,Glu-Lys is a dipeptide composed of L-glutamic acid and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-lysine. +5706734,"DiOC18(3) dye is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+)." +40488826,"All-cis-docosa-7,10,13,16-tetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosatetraenoate and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of an all-cis-docosa-7,10,13,16-tetraenoic acid." +27076754,"17(S),18(R)-EETeTr(1-) is a 17,18-EETeTr(1-) in which the epoxy group has (17S,18R)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(S),18(R)-EETeTr." +96801,Ala-Leu is a dipeptide formed from L-alanyl and L-leucine residues. It has a role as a metabolite. It is a tautomer of an Ala-Leu zwitterion. +541,4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes. +91849315,Alpha-D-Manp-(1->3)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. +6729,"Buclizine is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+)." +86289148,1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate. +13035175,"D-galactaro-1,4-lactone is a delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-galactono-1,4-lactone. It is a conjugate acid of a D-galactaro-1,4-lactone(1-)." +440623,2-hydroxyestrone is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone. +86222,"Ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has a role as a proherbicide." +56927724,"(8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate is the hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate." +57339223,"Fumigaclavine C is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an ergot alkaloid and an acetate ester. It is a conjugate base of a fumigaclavine C(1+). It derives from a hydride of an ergoline." +11953962,"Epithienamycin E is a member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the free hydroxy and amino groups are carrying sulfo and acetyl substituents respectively. It has a role as a bacterial metabolite. It is a member of acetamides, an organosulfonic acid and a member of carbapenems." +6422843,"Pyraclostrobin is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrazoles, a carbamate ester, an aromatic ether, a member of monochlorobenzenes, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide." +8180,"Undecanoic acid is a straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has a role as a human metabolite and an antifungal agent. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an undecanoate. It derives from a hydride of an undecane." +54671203,"Doxycycline is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug and an antimalarial." +92782,"Gibberellin A7 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development in plants. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking the OH at C-7 (gibbane numbering). It has a role as a plant metabolite, a bacterial metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin." +25323004,Candesartan(2-) is a monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. It is a conjugate base of a candesartan. +61664,2-methylthiolan-3-one is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a flavouring agent and a metabolite. It is a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene. +40486877,N-arachidonoylglycinate is conjugate base of N-arachidonoylglycine. It has a role as a human metabolite. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-arachidonoylglycine. +9576950,"SQ 26,992 is a 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam. It has a role as a metabolite and an allergen. It is a member of 1,3-thiazoles, a dicarboxylic acid and a member of sulfamic acids." +129626640,"(13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-) is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid." +86289962,"Mollisoside A is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative, an oligosaccharide sulfate, a lactone, a ketone and an olefinic compound. It derives from a hydride of a lanostane." +70679219,"20-methyl-21,22-didehydro-20,21-dihydrobotryococcene is a triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has a role as a metabolite. It derives from a C30 botryococcene." +11540687,"Dasatinib monohydrate is a hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous)." +296,2-methyl-3-oxopropanoic acid is the 2-methyl-3-oxo derivative of propanoic acid. It is a 3-oxo monocarboxylic acid and an aldehyde. It derives from a propionic acid. It is a conjugate acid of a 2-methyl-3-oxopropanoate. +16061126,"18(R)-HEPE is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has a role as a mouse metabolite and an anti-inflammatory agent. It is a conjugate acid of a 18(R)-HEPE(1-). It is an enantiomer of a 18(S)-HEPE." +159881,"Bandrowski's base is a quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine. It has a role as a mutagen and an allergen. It derives from a 1,4-phenylenediamine." +24892779,(+)-abscisic acid D-glucopyranosyl ester is a carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It is a carboxylic ester and a D-glucoside. It derives from a (+)-abscisic acid and a D-glucopyranose. +11739635,"Erylatissin A is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones." +44224027,"2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions. It is an enal, an apo carotenoid sesquiterpenoid and a dialdehyde." +443649,Pelargonidin 3-O-beta-D-glucoside betaine is an organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a pelargonidin 3-O-beta-D-glucoside. +72204023,"(7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate." +441830,"Makisterone B is a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid." +3641960,"Chloramine T is an organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen. It has a role as an antifouling biocide, a disinfectant and an allergen. It contains a chloro(p-tolylsulfonyl)azanide." +44224058,N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol) is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has a role as a fungal metabolite and a mammalian metabolite. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-). +8252,Propene is an alkene that is propane with a double bond at position 1. It has a role as a refrigerant and a xenobiotic. It is an alkene and a gas molecular entity. +124079379,"Biliatresone is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has a role as a toxin and a plant metabolite. It is a member of benzodioxoles, an enone, an aromatic ketone, an aromatic ether and a member of phenols." +14256,Dodecanamide is a fatty amide of lauric acid. It has a role as a metabolite. It derives from a dodecanoic acid. +6325460,"Kaempferol 3,7-di-O-beta-D-glucoside is a glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. It has a role as a plant metabolite. It is a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative, a polyphenol and a kaempferol O-glucoside." +91852041,"Alpha-L-Araf-(1->2)-[beta-D-Glcp-(1->3)]-alpha-L-Arap is a trisaccharide consisting of alpha-L-arabinofuranose and alpha-L-arabinopyranose residues joined in sequence by a (1->2) glycosidic bond, and in which a beta-D-glucopyranose residue has been attached to the arabinopyranose residue by a (1->3) glycosidic bond. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap." +5460630,Perbromate is a monovalent inorganic anion obtained by deprotonation of perbromic acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a perbromic acid. +7311729,Methylguanidinium is a guanidinium ion that is the conjugate acid of methylguanidine; major species at pH 7.3. It is a conjugate acid of a methylguanidine. +637513,Ethyl (2R)-lactate is the (2R)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-lactic acid. It is an enantiomer of an ethyl (2S)-lactate. +91851561,Maltose 6'-phosphate is a maltose phosphate having a single monophosphate group placed at position 6'. It is a conjugate acid of a maltose 6'-phosphate(2-). +175,Acetate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid. +5625,"Delavirdine is the amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a N-acylpiperazine, a sulfonamide, an aminopyridine and an indolecarboxamide." +131708345,2-hydroxyhexanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhexanoyl-CoA. +25201618,"2,5-diammoniohexanoate is the conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a 2,5-diaminohexanoic acid." +101648047,"20-carboxyleukotriene E4 is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. It is a L-cysteine thioether, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a tricarboxylic acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-carboxyleukotriene E4(2-)." +114627,"Neoeriocitrin is a flavanone glycoside that is eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol." +50899861,"(S)-1'-methyloctyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with nonan-2-ol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as an antileishmanial agent and a plant metabolite. It derives from a 2-nonanol." +90659788,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0) is a sialopentaosylceramide consisting of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid. +5460066,4-maleylacetoacetate is an oxo dicarboxylate. It has a role as a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-maleylacetoacetic acid. +72193667,"7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isoscoparin is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoscoparin." +54675786,"2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate." +5748568,"Magenta II free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'magenta II'. It has a role as a histological dye and a fluorochrome. It is an imine and a substituted aniline. It is a conjugate base of a magenta II(1+)." +21310440,"Kaempferol 3-O-beta-D-xyloside is a glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-xyloside(1-)." +5281077,"Ethchlorvynol is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has a role as a sedative. It is a tertiary alcohol, an organochlorine compound, an enyne and a terminal acetylenic compound." +151194,"Vatalanib is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound." +541551,N(1)-aminoaminopropylagmatine is a guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. It derives from an agmatine. It is a conjugate base of a N(1)-aminopropylagmatine(3+). +146170888,1-(10Z-heptadecenoyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 37:5 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and arachidonoyl respectively. It is a phosphatidylethanolamine 37:5 zwitterion and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion. +9547096,"1,2-distearoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl group at both positions 1 and 2 is stearoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid." +72551468,"(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)." +193475,L-gamma-glutamyl phosphate is a gamma-glutamyl phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-gamma-glutamyl phosphate(2-). It is an enantiomer of a D-gamma-glutamyl phosphate. +8567,"N-methylglucamine is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound." +146026616,Flavokermesate 7-C-beta-D-glucoside(2-) is the beta configuration has been determined in Fiecchi et al (1981) J. Org. Chem. DOI:10.1021/jo00320a061. for kermesic acid +23665410,Thiopental sodium is an organic sodium salt having thiopental(1-) as the counter-ion. It has a role as an intravenous anaesthetic. It contains a thiopental(1-). +135755291,"2',3'-cyclic GMP(1-) is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic GMP by removal of a proton from the cyclic phosphate group. It is a conjugate base of a 2',3'-cyclic GMP." +440410,"2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid is an organochlorine compound that is 2,5-dihydro-2-furylacetic acid substituted by chloro groups at positions 2 and 4 and an oxo group at position 5. It is an organochlorine compound and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate." +6730,Bis(4-chlorophenyl)acetic acid is a organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. +12235227,"(9R,10S)-9,10-epoxyoctadecanoic acid is a 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxyoctadecanoate. It is an enantiomer of a (9S,10R)-epoxyoctadecanoic acid." +19930327,"2,3,4-trihydroxypentanoic acid is a hydroxy monocarboxylic acid that is pentanoic acid carrying three carboxy substituents at positions 2, 3 and 4. It is a hydroxy monocarboxylic acid and a triol. It derives from a valeric acid." +10127622,"Selumetinib is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a member of benzimidazoles, a hydroxamic acid ester, a member of monochlorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound." +16219259,Depudecin is a polyketide obtained from the fungus Alternaria brassicicola and having a highly unusual structure of an 11-carbon chain containing two epoxides and six stereogenic centres. It is an inhibitor of histone deacetylase (HDAC) both in vivo and in vitro and also exhibits anti-angiogenic activity. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and a fungal metabolite. +114935,Coproporphyrin III is a coproporphyrin. It has a role as a human metabolite. It is a conjugate acid of a coproporphyrin III(4-). +11552,"3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite." +31236,"2-phenoxyethanol is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a hydroxyether, a primary alcohol and an aromatic ether. It derives from a phenol." +46173824,"19-bromoaplysiatoxin is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is carrying an additional bromo substituent on the benzene ring at the position ortho to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, a carcinogenic agent and a marine metabolite. It is a member of aplysiatoxins, a bromophenol, a cyclic hemiketal, an ether, an organic heterotricyclic compound, a secondary alcohol and a spiroketal." +135659051,7-methylguanosine 5'-diphosphate is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent and having a negatively charged diphosphate group. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a GDP. It is a conjugate base of a 7-methylguanosine 5'-diphosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-diphosphate(2-). +91477,Cholest-4-en-3-one is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has a role as a human metabolite and a plant metabolite. It is a cholestanoid and a 3-oxo-Delta(4) steroid. +24778488,"Prostaglandin E2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an alicyclic ketone, a secondary allylic alcohol, a prostaglandins E and a tetrol. It derives from a prostaglandin E2." +53239804,3-oxohexanoyl-CoA(4-) is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is a conjugate base of a 3-oxohexanoyl-CoA. +446925,Lycopene is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has a role as an antioxidant and a plant metabolite. It contains a carotenoid. psi-end group. +21393851,"7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline is a 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position. It is a member of isoquinolines and an organochlorine compound." +71296216,N-dodecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is a conjugate base of a N-dodecanoylsphingosine 1-phosphate. +129900395,"(4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one is a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. It derives from a (1R,4S)-1-hydroxylimonen-2-one. It is an enantiomer of a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one." +46906032,Sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-) is dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups. It is a conjugate base of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate. +86290110,(R)-eberconazole(1+) is an organic cation obtained by protonation of the imidazole group of (R)-eberconazole. It is a conjugate acid of a (R)-eberconazole. It is an enantiomer of a (S)-eberconazole(1+). +447043,"Azithromycin is a macrolide antibiotic useful for the treatment of bacterial infections. It has a role as an antibacterial drug, an environmental contaminant and a xenobiotic." +5113032,"6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is a member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. It is a member of carbazoles, a monocarboxylic acid amide and an organochlorine compound." +24250,"1,8-diaminooctane is an alkane-alpha,omega-diamine in which the two amino groups are separated by eight methylene groups. It derives from a hydride of an octane." +45266678,"Hydrogenobyrinic acid a,c-diamide(4-) is tetraanion of hydrogenobyrinic acid a,c-diamide It is a conjugate base of a hydrogenobyrinic acid a,c-diamide and a hydrogenobyrinic acid a,c-diamide(2-)." +86289477,8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate is an organic phosphonate that is phenylphosphonic acid diesterified with tropinium and 4-nitrophenol. It derives from a tropinium and a 4-nitrophenol. +16126819,CMP-5'-phosphonoformic acid is a cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has a role as a bacterial metabolite. It is a cytidine 5'-phosphate and a monocarboxylic acid. It derives from a phosphonoformic acid and a cytidine 5'-monophosphate. It is a conjugate acid of a CMP-5'-phosphonoformate(3-). +20056299,"Senbusine A is a diterpene alkaloid with formula C23H37NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a diether and a tetrol. It derives from a hydride of an aconitane." +52929498,1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-). +11409652,"N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-D-galactosamine is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-D-galactopyranose residues joined by an (alpha-2->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides." +45104915,"5(S),11(R)-DiHETE is a DiHETE that is (6E,8Z,12E,14Z)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 11R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),11(R)-DiHETE(1-)." +523,"2,5-dioxopentanoic acid is a dioxo monocarboxylic acid and an aldehyde. It derives from a valeric acid. It is a conjugate acid of a 2,5-dioxopentanoate." +70678616,"8-acetoxyheterophyllisine is a diterpene alkaloid isolated from the roots of Delphinium denudatum that exhibits antifungal activity. It has a role as an antifungal agent. It is a delta-lactone, an ether, an acetate ester, a bridged compound, a tertiary amine and a diterpene alkaloid." +101475304,Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol. +53356749,"Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/2-OH-24:0)." +71448903,(S)-2-methylbutanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a 2-methylbutanoyl-CoA and a (2S)-2-methylacyl-CoA. It derives from a (S)-2-methylbutyric acid. It is a conjugate acid of a (S)-2-methylbutanoyl-CoA(4-). +6334611,"Torvanol A hydrogen sulfate is a methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4. It is an organic sulfate, a sulfuric ester, an alpha,beta-unsaturated monocarboxylic acid, a methoxyisoflavan and a member of hydroxyisoflavans. It is a conjugate acid of a torvanol A(1-)." +5281035,"Pyrvinium is a quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents. It has a role as an antineoplastic agent and an anthelminthic drug." +62349,"7-isopropyl-4-methyloxepan-2-one is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively." +7098651,Cis-3-hydroxy-L-proline zwitterion is the zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a cis-3-hydroxy-L-proline. +91972249,2''-O-malonyl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-malonyl-D-ribofuranos-5-yl as the sugar component. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-malonyl-ADP-D-ribose(3-). +34231,"Enterobactin is a macrotriolide produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella. It has a role as a bacterial metabolite and a siderophore. It is a crown compound, a member of catechols, a polyphenol and a macrotriolide. It is a conjugate acid of an enterobactin(6-) and an enterobactin(1-)." +72551508,"(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-)." +91854509,"Beta-D-Galp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp." +174157,"Plantagoside is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a tetrahydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone." +5281617,Genkwanin is a monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has a role as a metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin. +47812,"Pergolide mesylate is a methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pergolide(1+)." +6435438,"17-phenyl-18,19,20-trinor-prostaglandin D2 is a prostanoid that is 18,19,20-trinor-prostaglandin D2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite. It is a beta-hydroxy ketone, an alicyclic ketone, a hydroxy monocarboxylic acid, an olefinic compound, an oxo monocarboxylic acid, a secondary alcohol and a prostanoid." +25246212,3-phosphonatopyruvate(2-) is a monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(1-). It is a conjugate base of a 3-phosphonopyruvic acid. It is a conjugate acid of a 3-phosphonatopyruvate(3-). +73073,"Serpentine is an indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16. It is an indole alkaloid, a member of quinolizines, a carboxylic ester, an iminium betaine and a zwitterion. It is a conjugate base of a serpentine(1+). It derives from a hydride of a 18-oxayohimban." +24771787,"1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene." +135476791,Pralidoxime mesylate is a pyridinium salt and a methanesulfonate salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime. +51351817,Alpha-D-Glcp-(1->3)-alpha-L-Rhap is a glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position. It has a role as an epitope. +25766071,"All-trans-4-oxoretinoate is an oxo monocarboxylic acid anion that is the conjugate base of all-trans-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." +65124,"3-nitro-L-tyrosine is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine." +53239720,Beta-D-Galf-(1->6)-alpha-D-Manp-OMe is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose. +73391,Serpentine(1+) is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of a serpentine. +70140,3-methoxysalicylic acid is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite. +448979,"Haloxyfop-P is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl, respectively) to control annual and perrenial grasses in a variety of crops. It has a role as a phenoxy herbicide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a conjugate acid of a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop." +10464278,"Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide that is a branched tridecasaccharide in which two beta-D-Gal-(1->4)-beta-D-GlcNAc disaccharide units are linked (1->2) and (1->4) to the terminal mannose residue of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc tetrasaccharide chain, to the beta-D-mannose residue of which is also linked (1->6) a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Man trisaccharide unit. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +1702,"4-[(2-aminophenyl)thio]butylphosphonic acid is a phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties. It has a role as a herbicide and an EC 4.2.1.20 (tryptophan synthase) inhibitor. It is a member of phosphonic acids, an organic sulfide and a substituted aniline." +56927939,1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+) is an organic cation obtained by protonation of the two tertiary amino functions of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. +132472360,"A-232 nerve agent is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic phosphoramidate, a fluorine molecular entity and a carboxamidine." +134716628,"2,3-dihydroxydodecanoate is a medium-chain fatty acid anion resulting from the deprotonation of the carboxy group of 2,3-dihydroxydodecanoic acid. Major microspecies at pH 7.3 It is a 2-hydroxy fatty acid anion, a 3-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 2,3-dihydroxydodecanoic acid." +348154,"3-(3,4-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has a role as an antioxidant and a human xenobiotic metabolite. It is a monocarboxylic acid, a member of catechols and a (dihydroxyphenyl)propanoic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)propanoate." +91666338,"(Rp)-7-deaza-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having 7-deazaadenine as the nucleobase (the Rp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin." +5258991,"Dihydrotricetin is a pentahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3', 4' and 5'. It is a pentahydroxyflavanone, a 3',5'-dihydroxyflavanone and a member of 4'-hydroxyflavanones." +166760,5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-). +261501,Tricaine methanesulfonate is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+). +44176385,5-hydroxybenzimidazolylcob(I)amide is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate acid of a 5-hydroxybenzimidazolylcob(I)amide(1-). +20582837,"(S,S)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,R)-fenoxanil." +6857355,Kanamycin A 3'-phosphate is an aminoglycoside phosphate. It derives from a kanamycin A. It is a conjugate base of a kanamycin A 3'-phosphate(2+). +441594,"Hippeastrine is an indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an indole alkaloid, a delta-lactone, a secondary alcohol and an organic heteropentacyclic compound." +50908725,"(-)-sanguinolignan C is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles." +90658944,"2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion is a zwitterion obtained by transfer of a proton from the phosphate to the amino group of a glycerophosphoethanolamine. Positions 1 and 2 of sn-glycero-3-phospho-ethanolamine are substituted by geranylgeranyl groups. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine." +18706033,"Ammonioacetaldehyde is an organic cation that is the conjugate acid of aminoacetaldehyde, arising from protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 2-aminoacetaldehyde." +4389663,"3,4-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4. It has a role as a hapten." +90454,"Cinchonine is cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of a cinchonan." +49859619,1-stearoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphate. +9841438,"15-epi-lipoxin A4 is a C20 hydroxy polyunsaturated fatty acid having (5S)-, (6R)- and (15R)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid." +20055509,"Scopolamine hydrobromide trihydrate is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a mydriatic agent, a muscarinic antagonist, an anaesthesia adjuvant, an antispasmodic drug and an antiemetic. It contains a scopolamine hydrobromide (anhydrous)." +44263865,Alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen. +5312783,"2-hydroxynervonic acid is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of nervonic acid. It is a very long-chain fatty acid anion, a 2-hydroxy fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (15Z)-tetracosenoic acid." +151805,Keto-D-fructuronic acid is the straight-chain keto form of D-fructuronic acid. It derives from a keto-D-fructose. It is a conjugate acid of a keto-D-fructuronate. +162868,"Secoxyloganin is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside." +3679006,N-carbamoylglutamic acid is a glutamic acid derivative that is glutamic acid substituted by a carbamoyl group at the nitrogen atom. It has a role as a human metabolite. It is a glutamic acid derivative and a member of ureas. +70678751,"TMC-52B is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as a metabolite, an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and an EC 3.4.22.2 (papain) inhibitor. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound and a secondary amino compound." +5460362,D-alanyl-D-alanine is a dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine zwitterion. +448925,Beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose is a beta-D-galactopyranosyl-(1->4)-D-galactopyranose with a beta-configuration at the reducing end anomeric center. It has a role as a bacterial metabolite. +5462303,(S)-methylmalonaldehydic acid is 2-Methyl-3-oxopropanoic acid with configuration S at the chiral centre. It has a role as a mouse metabolite. It is a 2-methyl-3-oxopropanoic acid and an aldehydic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-methylmalonate semialdehyde. +52921666,Alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively. +71581023,"Beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol." +5816,"(R)-adrenaline is the R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response. It has a role as a hormone, an adrenergic agonist, a vasodilator agent, an alpha-adrenergic agonist, a bronchodilator agent, a vasoconstrictor agent, a beta-adrenergic agonist, a sympathomimetic agent, a mydriatic agent and a mouse metabolite. It is a conjugate base of a (R)-adrenaline(1+). It is an enantiomer of a (S)-adrenaline." +24883460,"Dexrazoxane hydrochloride is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane." +72193805,"(3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA." +50909872,"Alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol." +9543042,2-chloro-3-oxoadipate is an oxo dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2-chloro-3-oxoadipic acid. Major species at pH 7.3. It is a conjugate base of a 2-chloro-3-oxoadipic acid. +72715768,DTDP-beta-L-mycarose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-mycarose. +54704283,"Ilicicolin H is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the ""imperfect"" fungus Cylindrocladium iliciola strain MFC-870. It has a role as an antimicrobial agent and a mitochondrial respiratory-chain inhibitor. It is a member of phenols, a pyridone, an aromatic ketone, a monohydroxypyridine, a carbobicyclic compound, a member of octahydronaphthalenes and an ilicicolin." +50900601,"12-hydroxy-1-oxo-20-norabieta-5(10),6,8,11,13-pentaene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols, a tricyclic diterpenoid and a cyclic terpene ketone." +56933411,"3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine. It is a trichlorobenzene, a monocarboxylic acid amide, an aromatic amide, a member of pyrazoles and an organofluorine compound." +86289142,1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as linoleoyl. It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/18:2). It derives from a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). +9906942,"Varenicline tartrate is a tartrate salt obtained by reaction of varenicline with one equivalent of (R,R)-tartaric acid. A partial agonist for nicotinic cholinergic receptors, it is used as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It contains a varenicline(1+)." +71245406,"(9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside is a long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. It is a beta-D-glucoside, a long-chain fatty acid and a monounsaturated fatty acid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside." +5478893,"2,6-dioxo-6-phenylhexa-3-enoic acid is a dioxo monocarboxylic acid that is 6-phenylhexa-3-enoic acid bearing oxo substituents at position3 2 and 6. It is a dioxo monocarboxylic acid, an enone and an aromatic ketone. It is a conjugate base of a 2,6-dioxo-6-phenylhexa-3-enoate(1-). It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid." +91825745,"(25R)-4beta,26-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at 4beta and 26 positions and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid." +440409,"L-threo-isocitric acid is the (1S,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-threo-isocitrate(3-). It is an enantiomer of a D-threo-isocitric acid." +91666335,"8-(6-aminohexylthio)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP." +72193810,"(3R)-3-hydroxytetracosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-hydroxytetracosanoic acid [(R)-3-hydroxylignoceric acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R)-3-hydroxytetracosanoyl-CoA(4-)." +86289444,Methyl aklanonate(1-) is a phenolate anion obtained by deprotonation of 1-hydroxy group of methyl aklanonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a methyl aklanonate. +71464687,"Glu-Phe-Gln-Gln is a tetrapeptide composed of L-glutamic acid, L-phenylalanine and two L-glutamine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-glutamine." +12894,"Sulfamoxole is a sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond. It has a role as an antimicrobial agent and a drug allergen. It is a sulfonamide, an oxazole and a sulfonamide antibiotic." +137553775,4-chloro-L-lysinium is an alpha-amino-acid cation that is the conjugate acid of 4-chloro-L-lysine zwitterion; major species at pH 7.3. It is a conjugate acid of a 4-chloro-L-lysine zwitterion. +86289466,Trioxilin A3(1-) is the trioxilin anion that is the anion formed from trioxilin A3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin A3. +67149,"N-(p-hydroxyphenyl)glycine is a phenol that is the N-(4-hydroxyphenyl) derivative of glycine. Synthesised by reaction of p-aminophenol with chloracetic acid, it is used as a photographic developing agent. It has a role as an allergen. It is a glycine derivative, a member of phenols and a non-proteinogenic alpha-amino acid." +5364509,Methyl oleate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid. +17757599,"Cadiyenol is an acetylenic compound that is (8E)-heptadeca-1,8-diene-4,6-diyne substituted by hydroxy group at positions 6 and 15, a methoxy group at position 8 and a (5-methoxy-5-oxopentyl)oxy group at position 7. Isolated from Centella asiatica, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diether, a secondary alcohol, a diol, an acetylenic compound and a methyl ester." +2170,"Amoxapine is a dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor." +12086047,"O-succinyl-L-serine is a dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has a role as an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a L-serine derivative, an amino dicarboxylic acid and a hemisuccinate. It is a conjugate acid of an O-succinyl-L-serinate(1-)." +100920138,N-acetyl-L-methionyl-L-valine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-valine. It is an acetamide and a dipeptide. +439162,"Sn-glycerol 3-phosphate is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate." +5497111,Oleoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of an oleoyl-CoA(4-). +53356728,"Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched derivative heptasaccharide consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative." +881,Methanide is a hydrocarbyl anion. It is a conjugate base of a methane. It is a conjugate acid of a methanediide. +57399052,"6alpha-acetoxyisoinuviscolide is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene lactone, a gamma-lactone, an acetate ester, an organic heterotricyclic compound and a tertiary alcohol." +132282508,Oscr#9-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is a conjugate base of an oscr#9-CoA. +5280844,3-geranyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position. It is a conjugate acid of a 3-geranyl-4-hydroxybenzoate(1-). +5280892,"12(S)-HPETE is the (S)-enantiomer of 12-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(S)-HPETE(1-). It is an enantiomer of a 12(R)-HPETE." +5355967,"1-phenyl-3-(phenylsulfonyl)-2-propen-1-one is a sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has a role as a metabolite. It is a sulfone, an enone and an aromatic ketone." +6443339,"Desmethylxanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6' and a 3-methylbut-2-en-1-yl group at position 3'. It has a role as a plant metabolite. It is a member of chalcones and a 2-acyl-4-prenylphloroglucinol. It derives from a trans-chalcone. It is a conjugate acid of a desmethylxanthohumol(1-)." +91666392,N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine. +71581090,"(9Z,12Z)-3-oxolinoleoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-3-oxolinoleoyl-CoA. It is a conjugate base of a (9Z,12Z)-3-oxolinoleoyl-CoA." +16212367,"C3-indocyanine is a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic iodide salt. It contains a C3-indocyanine cation." +18603770,N(5)-phenyl-L-glutamine is an L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline. It is an anilide and a L-glutamine derivative. It is a tautomer of a N(5)-phenyl-L-glutamine zwitterion. +29922751,Cidofovir(1-) is a organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a member of cidofovir anhydrous. It is a conjugate acid of a cidofovir(2-). +135442942,"Amido Black 10B is an organic sodium salt resulting from the formal condensation of Amido Black 10B (acid form) with two equivalents of sodium hydroxide. It has a role as a histological dye. It contains a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate." +5280581,"All-cis-icosa-8,11,14-trienoic acid is an icosatrienoic acid having three cis double bonds at positions 8, 11 and 14. It has a role as a nutraceutical, a human metabolite and a fungal metabolite. It is a fatty acid 20:3 and a long-chain fatty acid. It is a conjugate acid of an all-cis-icosa-8,11,14-trienoate." +136165270,Tatiopterin is a pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. It derives from a sarcinapterin. It is a conjugate acid of a tatiopterin(5-). +129626725,"Beta-D-GlcpNAc-(1->4)-alpha-D-Galp-(1->3)-D-Galp is a linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively." +13806,"Rhodamine 6G is a rhodamine 6G(1+), an organic chloride salt and a xanthene dye. It has a role as a fluorochrome." +70698364,"Alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate." +11245970,"1,3,5-trihydroxy-2-(2',2'-dimethyl-4'-isopropenyl)cyclopentanylxanthone is a member of the class of xanthones that is 5-O-demethylpaxanthonin, in which hydroxy group at position 6 is replaced by a hydrogen. Isolated from the leaves of Hypericum styphelioides, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones and a member of phenols. It derives from a 5-O-demethylpaxanthonin." +135403646,"8-azaguanine is a triazolopyrimidine that consists of 3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing amino and oxo substituents at positions 5 and 7 respectively. It has a role as an antimetabolite, an antineoplastic agent and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is a member of triazolopyrimidines and a nucleobase analogue." +132282046,"Cyclooctat-9-en-7-ol is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, one hydroxy and three methyl substituents. Intermediate in the biosynthetic pathway to the diterpenoid cyclooctatin. It derives from a cyclooctatin." +10267580,"2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor and an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, an aromatic amine and a member of methylpyridines." +11876959,"6-ketoestriol is a 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has a role as a human urinary metabolite. It is a 3-hydroxy steroid, a 6-oxo steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane." +101513,"2-amino-6-hydroxyaminopurine is a 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. It has a role as a mutagen and a teratogenic agent. It is a member of 2,6-diaminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine." +10889657,"(1R,4S)-1-hydroperoxy-p-menth-2-en-8-ol acetate is a p-menthane monoterpenoid that is p-menth-2-ene substituted by a hydroperoxy group at position 1 and an acetyloxy group at position 8 (the 1R,4S stereoisomer). Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a p-menthane monoterpenoid, an acetate ester and a peroxol." +446845,"(S)-famoxadone is a 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has a role as a fungicide, an agrochemical, a mitochondrial cytochrome-bc1 complex inhibitor and a quinone outside inhibitor. It is an enantiomer of a (R)-famoxadone." +11782,"2,3-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate." +22183159,"3-hydroxypalmitate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3-hydroxypalmitic acid." +138911102,Gln-Cys-Cys is a tripeptide composed of one L-glutamine and two L-cysteine units joined by peptide linkages. It derives from a L-glutamine and a L-cysteine. +5281652,"Mesuaxanthone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol." +71361462,Glycohyocholic acid is a bile acid glycine conjugate having hyocholic acid as the bile acid component. It has a role as a human metabolite. It derives from a hyocholic acid. It is a conjugate acid of a glycohyocholate. +6931101,(4-nitrophenyl)acetate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is a conjugate base of a (4-nitrophenyl)acetic acid. +25244881,UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-) is a UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine. +46878545,"1-neopentylpyrraline is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a neopentyl (2,2-dimethylpropyl) group." +44946,Dimethylcarbamic acid is an amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen. It derives from a carbamic acid. +2871,"Coumaphos is an organothiophosphate insecticide, an organic thiophosphate and an organochlorine compound. It has a role as an agrochemical, an acaricide, an antinematodal drug, an avicide and an EC 3.1.1.8 (cholinesterase) inhibitor. It derives from a chlorferron." +11027541,"Beta-D-Galp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->4) glycosidic linkages. It derives from a maltose and an alpha-lactose." +11350718,"PM-94128 is a a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a member of isocoumarins, a secondary alcohol, a member of phenols, a primary amino compound and a monocarboxylic acid amide." +2733532,1-O-octadecyl-sn-glycero-3-phosphocholine is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as octadecyl It is an organic molecular entity and a 1-alkyl-sn-glycero-3-phosphocholine. +86289793,"Oscr#33 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-19-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-19-hydroxynonadec-2-enoic acid. It is a conjugate acid of an oscr#33(1-)." +24779724,"SGX-523 is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide." +3014143,3-propylcatechol is a member of the class of catechols that is catechol which is substituted by a propyl group at position 3. It is a chemical component in tobacco. It has a role as a bacterial xenobiotic metabolite. +5460013,2-deoxy-D-ribofuranose 1-phosphate(2-) is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribofuranose 1-phosphate. +9548794,Taurocholate is an organosulfonate oxoanion that is the conjugate base of taurocholic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurocholic acid. +9543190,"Cyclohexa-2,5-diene-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-2,5-diene-1-carboxylic acid. It derives from a coenzyme A." +5281244,"Lutein 5,6-epoxide is an epoxycarotenol derivative of lutein. It has a role as a plant metabolite. It derives from a lutein." +71581236,Heptadecanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of heptadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a heptadecanoyl-CoA. +3037032,"4-hydroxybutyrate is a 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid. It has a role as an anaesthesia adjuvant and an intravenous anaesthetic. It is a short-chain fatty acid anion, a hydroxy fatty acid anion and a 4-hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate acid of a 4-hydroxybutyric acid." +192726,"(3,5-diiodo-4-hydroxyphenyl)pyruvic acid is a derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3,5-diiodo-4-oxidophenyl)pyruvate(2-)." +31070,"Fenamiphos is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(methylsulfanyl)-m-cresol." +6995277,D-threonine zwitterion is a D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-threonine. +24866733,"(S,R,R,R)-nebivolol hydrochloride is a hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid. It contains a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol hydrochloride." +14010979,D-tagatopyranose 1-phosphate is a ketohexose monophosphate that is D-tagatopyranose in which the phosphono substituent is located at position 1. It derives from a D-tagatopyranose. It is a conjugate acid of a D-tagatopyranose 1-phosphate(2-). +91853032,"Alpha-D-Manp-(1->3)-alpha-D-GlcpNAc is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->3) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-mannose." +255270,"2,2-dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2 and a 4-methoxyphenyl group at positions 3 and 4 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene." +23675709,Sodium vanillate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion. It contains a vanillate. +11966156,Malonamoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. It derives from a malonamic acid. +40490622,3-arachidonoyl-sn-glycerol is a 3-acyl-sn-glycerol where arachidonoyl is the 3-acyl group. It is a 1-arachidonoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-sn-glycerol. +157355,"Lactitol is a disaccharide consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic." +11026517,"Riboflavin cyclic 4',5'-phosphate is a flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has a role as a metabolite. It is a ribitol phosphate and a flavin mononucleotide. It derives from a riboflavin. It is a conjugate acid of a riboflavin cyclic 4',5'-phosphate(2-)." +122198258,"(7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid is a member of the class of lipoxins that is (7E,9E,11Z,13E,17Z)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 6, and 15R. It is a lipoxin, a hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate." +20055982,"Foresticine is a diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has a role as a plant metabolite. It is a bridged compound, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a triol and a diterpene alkaloid. It derives from a hydride of an aconitane." +444705,"(S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane is a 4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has a role as a hapten and a fragrance. It is a member of indanes and a 4-oxo monocarboxylic acid. It derives from a traseolide." +91972208,"(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA." +11127215,"Ecgonone methyl ester is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is a tropane alkaloid, a cyclic ketone, a methyl ester, an organic heterobicyclic compound and a tertiary amino compound. It is a conjugate base of an ecgononium methyl ester(1+)." +12172476,"Trans-cinnamyl methyl 2-tosylmalonate is a tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl. It is a tosylmalonate ester, a sulfone and a methyl ester." +127296,"1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-)." +67956,"5,6-dihydroxyuracil is a nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a nucleobase analogue and a hydroxypyrimidine. It derives from a uracil." +71728371,1-arachidonoyl-sn-glycerol 3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-sn-glycero-3-phosphate. It is a conjugate acid of a 1-arachidonoyl-sn-glycerol 3-phosphate. +71581124,"(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA." +543829,11-nitro-1-undecene is a nitroalkene that is 1-undecene substituted by a nitro group at position 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +52921609,Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc is the N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. +6320,"4-(4-nitrophenylazo)resorcinol is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is a member of resorcinols, a C-nitro compound and a member of azobenzenes." +21145092,"(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate is a hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a dioxo monocarboxylic acid anion. It is a conjugate base of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid." +129011074,"17beta-hydroxy-5alpha-estr-1(10)-en-3-one is a 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19. It is a C18-steroid, a 17beta-hydroxy steroid and a 3-oxo-5alpha-steroid." +16114920,"Monodictysin C is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ether and a secondary alcohol." +5281303,"Azadirachtin A is a member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has a role as a hepatoprotective agent. It is an azadirachtin, an organic heterotetracyclic compound, an acetate ester, an epoxide, an enoate ester, a cyclic hemiketal, a tertiary alcohol, a secondary alcohol and a methyl ester." +119,"Gamma-aminobutyric acid is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion." +5312930,3-oxodocosanoic acid is the 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid. It derives from a docosanoic acid. +447693,1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine is a N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-). +45266863,"Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end." +102571765,"5(S),15(S)-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5(S),15(S)-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(S)-DiHETE." +10887454,Clathsterol is an organic sodium salt which is the disodium salt of clathsterol disulfonic acid. It is obtained from the extract of a sponge Clathria sp. and acts as an inhibitor of HIV-1 reverse transcriptase (RT). It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is an organic sodium salt and a butyrate ester. It contains a clathsterol(2-). +52921582,Alpha-L-Fucp-(1->3)-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position. It is an amino disaccharide and a glucosamine oligosaccharide. +101925465,7-HETE is a HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 7-HETE(1-). +91852779,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is a glucosamine oligosaccharide and an amino oligosaccharide." +5459934,4-fumarylacetoacetate(2-) is a dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid. It has a role as a metabolite and a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-fumarylacetoacetic acid. +442774,"Hispaglabridin A is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as a plant metabolite. It derives from a hydride of a (R)-isoflavan." +57029166,"(R,S)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,R)-fenoxanil." +72193686,"Octanedioyl-CoA is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of octanedioic acid. It derives from a suberic acid. It is a conjugate acid of an octanedioyl-CoA(5-)." +24779298,1-hexadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:1 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-36:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid. +121225512,"1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone." +53468883,"Aspergillusone B is a member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, an aromatic primary alcohol, a member of xanthones, a methyl ester, a tertiary alcohol and a secondary alcohol." +13886990,"1-stearoyl-2-oleoylglycerol is a 1,2-diglyceride with stearoyl and oleoyl as the acyl groups. It derives from an oleic acid and an octadecanoic acid." +25229591,ToTo-3 is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a ToTo-3(4+). +93577,"4-methylumbelliferyl beta-D-galactoside is a beta-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-galactoside. It derives from a 4-methylumbelliferone." +517973,4-isopropyl-1-methylenecyclohexane is a monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It derives from a hydride of a p-menthane. +638308,Phosphoenolpyruvate is a monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It has a role as a human metabolite and a fundamental metabolite. It derives from an acrylate. It is a conjugate base of a phosphoenolpyruvic acid. +53480869,"1-(1Z,11Z-octadecadienyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,11Z)-octadecadienyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid." +135957086,5-formimidoyltetrahydrofolate(2-) is dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a 5-formimidoyltetrahydrofolic acid. +7059430,L-gamma-glutamyl-L-cysteinate(1-) is conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl-L-cysteine. +119058195,"11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-) is a monounsaturated fatty acid anion that is the conjugate base of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a monounsaturated fatty acid anion, a long-chain fatty acid anion and an octadecanoid anion. It is a conjugate base of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid." +129626796,"2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2." +7019089,Leu-Leu-Gly is a tripeptide composed of two L-leucine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a glycine. +11966206,2-hydroxyglutaryl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid. It derives from a glutaryl-CoA and a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutaryl-CoA(5-). +52951627,"Pedunculosumoside A is a homoflavonoid glycoside that is ophioglonol substituted by a prenyl group at position 5' as well as 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a homoflavonoid glycoside, a beta-D-glucoside and a hydroxy homoflavonoid. It derives from an ophioglonol." +5289324,"3beta-hydroxy-5alpha-pregnan-20-one hemisuccinate is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one. It is a dicarboxylic acid monoester, a sterol ester, a 20-oxo steroid and a hemisuccinate." +86289460,"12-HPEPE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyicosapentaenoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12-HPEPE." +441409,"Prednisolone sodium phosphate is an organic sodium salt of prednisolone phosphate. It is an ophthalmology drug used for the treatment of short-term inflammatory eye conditions and helps relieve inflammation, redness and irritation of the eyes. It has a role as an ophthalmology drug, an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an anti-allergic agent. It is an organic sodium salt and a glucocorticoid. It contains a prednisolone phosphate(2-)." +6921435,(S)-3-ammonio-3-phenylpropanoate is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is an enantiomer of a (R)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (S)-3-amino-3-phenylpropanoic acid. +4781,"Phenylbutazone is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor." +121232646,9-(methylsulfinyl)nonanoic acid is a monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a monocarboxylic acid. It derives from a nonanoic acid. +13730286,"All-trans-7,8-dihydroretinol is a retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol It has a role as a marine xenobiotic metabolite. It is a retinoid and a primary alcohol." +4409,"Nabumetone is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a prodrug. It is a methoxynaphthalene and a methyl ketone." +70697876,"3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid." +122198246,"Pyranonigrin K is a member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone." +129011063,1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-). +132472342,(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. +2724691,Sodium octadecanoate is an organic sodium salt comprising equal numbers of sodium and stearate ions. It has a role as a detergent. It contains an octadecanoate. +167643,"Anthocyanidin 3,5-di-O-beta-D-glucoside betaine is the oxonium betaine of anthocyanidin 3,5-di-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of an anthocyanidin 3,5-di-O-beta-D-glucoside." +91972214,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc6S is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->3) to a 6-sulfated N-acetyl-beta-D-glucosamine residue. It is an amino trisaccharide and an oligosaccharide sulfate. +56951726,"Ins-1-P-Cer(t18:0/2,3-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-)." +440946,(2->6)-beta-D-fructan is a fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units. It has a role as an antineoplastic agent and a bacterial metabolite. +25164039,"BODIPY TR methyl ester is a BODIPY dye and a methyl ester. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene." +9860663,"2,7-dihydroxy-4'-methoxyisoflavanone is a hydroxyisoflavanone that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position. It is a lactol, a hydroxyisoflavanone and a methoxyisoflavanone." +13964549,"5,3'-di-O-methylluteolin is a dimethoxyflavone that is the 5,3'-di-O-methyl derivative of luteolin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a luteolin." +52952749,"2''-acetylpetiolaroside is a quercetin O-glucoside that is the 2''-acetyl derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a trihydroxyflavone and an acetate ester. It derives from an alpha-L-rhamnopyranose and a petiolaroside." +159664,"2-oxohexanoic acid is a straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has a role as a human blood serum metabolite. It is a 2-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-oxohexanoate." +135823809,Guanosine 3'-monophosphate(2-) is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of guanosine 3'-monophosphate (GMP); mjor species at pH 7.3. It is a conjugate base of a guanosine 3'-monophosphate. +91666450,(9Z)-12-(phosphonooxy)octadecenoate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9Z)-12-(phosphonooxy)octadecenoic acid; major species at pH 7.3. It is a conjugate base of a (9Z)-12-(phosphonooxy)octadecenoic acid. +16654916,Ferrioxamine E is an Fe(III)-complexed hydroxamate siderophore consisting of norcardamine (desferrioxamine E) complexed to iron(III). It has a role as a bacterial metabolite. It contains an iron(3+) and a desferrioxamine E(3-). +10212,"Imperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite." +11505,4-methylbenzyl alcohol is a methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has a role as a xenobiotic metabolite and a fragrance. +91855548,"Beta-D-Glcp-(1->6)-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. It is a member of acetamides, an amino disaccharide and a beta-D-glucoside. It derives from a N-acetyl-D-glucosamine." +25201964,"Tetratriacontanoate is an ultra-long-chain fatty acid anion that is the conjugate base of tetratriacontanoic aacid, obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a tetratriacontanoic acid." +129626634,"Pyridinium-3,5-bisthiocarboxylic acid mononucleotide is a pyridine nucleotide having pyridinium-3,5-bisthiocarboxylic acid as the nucleobase. It is a nucleoside 5'-monophosphate, a pyridine nucleotide and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-bisthiocarboxylate mononucleotide(3-)." +53262285,4-hydroxy-2-oxoglutarate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. It derives from a glutarate(1-). It is a conjugate base of a 4-hydroxy-2-oxoglutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(2-). +136351797,"5'-GAAACAC-3' RNA fragment is an RNA fragment comprised of one guanosine, four adenosine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-A-A-C-A-C." +56927690,Guanethidine sulfate is a organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has a role as an antihypertensive agent. It contains a guanethidine monosulfate. +70679129,N-henicosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +72551558,"(3R,11Z)-3-hydroxyoctadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-)." +108794,"Ortho-iodylbenzoic acid is a benzoic acid compound having an iodyl substituent at the ortho-position. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-1,3-dioxobenziodoxole." +12087378,"Amoxicillin diketopiperazine is a member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a member of 2,5-diketopiperazines. It derives from an amoxicillin." +11693,"Glycopyrronium bromide is a quaternary ammonium salt composed of 3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium and bromide ions in a 1:1 ratio. It is a quaternary ammonium salt and an organic bromide salt." +71296150,"6-hydroxytryprostatin B is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and hydroxy groups respectively. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F." +90659795,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid. +11814433,"Diadenosine 5',5'-diphosphate is a diadenosyl diphosphate having two 5'-adenosyl residues attached at the P(1)- and P(2)-positions of the diphosphate. It is a conjugate acid of a P(1),P(2)-bis(5'-adenosyl) diphosphate(2-)." +444493,"Acetyl-CoA is an acyl-CoA having acetyl as its S-acetyl component. It has a role as an effector, a coenzyme, an acyl donor and a fundamental metabolite. It derives from an acetic acid and a coenzyme A. It is a conjugate acid of an acetyl-CoA(4-)." +14825516,"4-O-beta-D-glucosyl-trans-caffeic acid is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. It is a beta-D-glucoside, a hydroxycinnamic acid and a monosaccharide derivative. It derives from a trans-caffeic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-caffeate." +449429,"2,5-bis{[4-(N-ethylamidino)]phenyl}furan is a substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is a carboxamidine and a substituted diphenylfuran. It derives from a hydride of a 2,5-diphenylfuran." +11267045,"3'-O-methyltricetin is the 3'-O-methyl ether of tricetin. It has a role as an antioxidant and a metabolite. It is a monomethoxyflavone, a tetrahydroxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3'-O-methyltricetin(1-)." +53356688,"Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +135564529,"2'-3'-cGAMP is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'- and 2',5'-linkages respectively. It is a cyclic purine dinucleotide, a guanyl ribonucleotide and an adenyl ribonucleotide. It derives from a Gp[2'-5']Ap[3']. It is a conjugate acid of a 2'-3'-cGAMP(2-)." +440575,Trans-3-hydroxy-L-proline is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has a role as a metabolite. It is a tautomer of a trans-3-hydroxy-L-proline zwitterion. +25201239,6-amino-2-oxohexanoic acid zwitterion is zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a 6-amino-2-oxohexanoic acid. +70679069,N-octadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +5375200,2-trans-abscisic acid is an abscisic acid in which the two acyclic double bonds both have trans-geometry. It is a conjugate acid of a 2-trans-abscisate. +86583337,"Acetylblasticidin S is a member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated. It is a blasticidin, an acetamide, a member of guanidines and an oxacycle. It derives from a blasticidin S." +91847317,"Alpha-Neup5Ac-(2->6)-D-Glcp is an amino disaccharide consisting of N-acetylneuraminic acid and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide and a member of acetamides." +53356663,"Ferroheme d1 is a ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a ferroheme, a metallochlorin, a diketone and a tetracarboxylic acid. It is a conjugate acid of a ferroheme d1(4-)." +126456478,"20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-) is a leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is a leukotriene anion, a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)." +25246187,"1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-) is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is a conjugate base of a 1D-myo-inositol 1,2,3,5,6-pentakisphosphate." +70678606,"Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)." +10992961,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and an amino disaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc. +439375,N-carbamoylsarcosine is the N-carbamoyl derivative of sarcosine. It derives from a member of N-methylglycines. It is a conjugate acid of a N-carbamoylsarcosinate. +91846608,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and a beta-D-Galp-(1->3)-beta-D-GlcpNAc." +86289814,"Bhas#10 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from an ascr#10 and a (3R,8R)-3,8-dihydroxynonanoic acid. It is a conjugate acid of a bhas#10(1-)." +10761,Thiamine(1+) monophosphate chloride is an organic chloride salt of thiamine(1+) monophosphate. It is an organic chloride salt and a thiamine phosphate. It contains a thiamine(1+) monophosphate. +4525487,"Glutamate(1-) is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-)." +44229097,Hypotaurocyamine zwitterion is zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a hypotaurocyamine. +86583365,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->5)-alpha-Kdo is a branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3." +6857479,Pentetate(4-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(3-). It is a conjugate acid of a pentetate(5-). +86289612,7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a 7-O-methylvitexin 2''-O-beta-L-rhamnoside. +71581142,"(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA." +13755,"Sulfaethoxypyridazine is a sulfonamide consisting of 6-ethoxypyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has a role as an antibacterial agent." +129626742,(+)-kolavenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (+)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (+)-kolavenyl diphosphate. It is an enantiomer of a (-)-kolavenyl diphosphate(3-). +10316213,"3,3''-dihydroxy-6'-O-desmethylterphenyllin is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by additional hydroxy groups at positions 3 and 3''. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin." +70789015,"Surfactin D is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-14-methylpentadecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone." +542172,7-octen-2-ol is an olefinic compound that octan-2-ol carrying a double bond at position 7. It has a role as a metabolite. It is a secondary alcohol and an olefinic compound. +13569,4-chlorobutanol is a primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has a role as a metabolite. It is a primary alcohol and an organochlorine compound. It derives from a butan-1-ol. +21672,12-methyltetradecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent. It is a long-chain fatty acid and a branched-chain saturated fatty acid. +57113547,"Chloroprallethrin is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid and the hydroxy group of (4S)-4-hydroxy-3-methyl-2-(prop-2-yn-1-yl)cyclopent-2-en-1-one. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an enone, a terminal acetylenic compound, a cyclic ketone and a cyclopropanecarboxylate ester." +5425,"3-hydroxyaspartic acid is a hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is a hydroxy-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and an aspartic acid derivative." +45480641,"Coenzyme gamma-F420-2(4-) is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has a role as a coenzyme. It is a tricarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme gamma-F420-2." +6091659,"Tyrphostin AG 825 is an organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydroxy-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist. It is an enamide, a nitrile, a member of phenols, an aromatic ether, a member of benzothiazoles, an organic sulfide and a primary carboxamide. It derives from a 1,3-benzothiazole-2-thiol." +136273285,"Brominated poly[d(GC)].poly[d(GC)] is a double-stranded DNA polynucleotide consisting of two complementary strands consisting of repeating units of brominated guanosine and deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating. It contains a brominated poly[d(GC)]." +45266638,5-amino-6-(5-phosphoribitylamino)uracil(2-) is dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-6-(5-phospho-D-ribitylamino)uracil. +70789020,"N,O-(Dnp)2-Tyr-Gln is a dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group." +86289845,"(3R)-3,9-dihydroxynonanoic acid is a dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from a 9-hydroxynonanoic acid." +688492,(6S)-dehydrovomifoliol is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol. +22473,Guaiacol sulfate is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate and a monomethoxybenzene. It derives from a catechol. It is a conjugate acid of a guaiacol sulfate(1-). +53262389,Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glc-ol is a glycoside consisting of D-glucitol having a alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a pentasaccharide derivative. It derives from a D-glucitol. +91693,"1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole is a member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is a dichlorobenzene and a member of triazoles." +52921604,"Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc is a branched amino tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +10299455,"Myricetin 3-O-alpha-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 3. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside and a pentahydroxyflavone. It derives from an alpha-D-glucose." +49782568,N-(3-{[(N-{2-[(beta-Ala-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic. +25245202,2-dehydro-3-deoxy-D-glucarate(2-) is dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-glucaric acid. +12293,Propyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It derives from a propan-1-ol. +71464572,"3-hydroxyeicosanoylcarnitine is an O-acylcarnitine having 3-hydroxyeicosanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +67874,4-(trifluoromethyl)phenol is a member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of phenols and a member of (trifluoromethyl)benzenes. It derives from a (trifluoromethyl)benzene and a p-cresol. +24796650,(3Z)-dodec-3-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3Z)-dodec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dodec-3-en-1-yl sulfate. +86289541,Delta(4)-dafachronoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of Delta(4)-dafachronoyl-CoA; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronoyl-CoA. +86289279,"(8Z,11Z,14Z)-icosatrien-1-ol is a long-chain primary fatty alcohol that is (8Z,11Z,14Z)-icosatriene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group." +167265,"Iron(3+) sulfate hydrate is a hydrate that is the monohydrate form of iron(3+) sulfate. It has a role as a mordant, a catalyst and an astringent. It contains an iron(3+) sulfate." +6992304,Phe-Gly is a dipeptide formed from L-phenylalanine and glycine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a glycine. +688483,"(S)-methocarbamol is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (R)-methocarbamol." +67678,"L-cystine is the L-enantiomer of the sulfur-containing amino acid cystine. It has a role as a flour treatment agent, a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is a cystine, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cystine anion. It is an enantiomer of a D-cystine. It is a tautomer of a L-cystine zwitterion." +23259926,"Isochaetoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +25244791,20-hydroxy-leukotriene E4(1-) is conjugate base of 20-hydroxy-leukotriene E4. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene E4. +24778880,1-octadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and tetracosanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid. +135506433,"Desferriexochelin 772MS is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has a role as a siderophore. It is a lactam, a member of 1,3-oxazoles, a cyclic hydroxamic acid and a methyl ester." +162243,25-azacoprostane is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It is an aza-steroid and a tertiary amine. +5335,"Sulfaphenazole is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic." +126456504,"20-hydroxyprostaglandin A1 is a prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a primary alcohol, a secondary allylic alcohol, a prostaglandins A and a diol. It derives from a prostaglandin A1. It is a conjugate acid of a 20-hydroxyprostaglandin A1(1-)." +5484352,L-alanyl-L-alanine is a dipeptide consisting of two L-alanine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-alanine. +5280794,"Stigmasterol is a 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has a role as a vitamin and a plant metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane." +122164819,1-pentyl-2-icosanoyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl. +23422347,"2,3-dihydro-3-hydroxyanthranilic acid is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is an amino acid and an amino alcohol. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion." +42642846,"Macaranone B is a tetrahydroxyflavone that is flavonol substituted by additional hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and a geranyl group at position 2'. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a flavonol." +71464527,7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. +135398517,NU 1025 is a member of the class of quinazolines that is quinazolin-4(1H)-one substituted by a hydroxy group at position 8 and a methyl group at position 2. It has been shown to exhibit inhibitory activity against poly(ADP-ribose) polymerase. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of quinazolines and a member of phenols. +9543388,4-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. It derives from a benzoyl-CoA and a 4-fluorobenzoic acid. +46878479,Ternatin C5(2-) is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is a conjugate base of a ternatin C5. +53477661,Crotyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol. It derives from an UTP and a crotyl alcohol. +11062174,"3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a trisaccharide derivative." +8499,Methyl p-anisate is a benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It derives from a 4-methoxybenzoic acid. +71581121,1-alpha-D-glucuronosyl-N-[(2R)-2-hydroxytridecanoyl]sphinganine is a glycodihydroceramide having an alpha-D-glucuronosyl group at the 1-position of the sphinganine skeleton and a (2R)-2-hydroxytridecanoyl group attached to the nitrogen. +129834614,"4-(2,4,7-trioxa-bicyclo[4.1.0]heptan-3-yl)phenol is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has a role as an antifungal agent and a fungal metabolite. It is an oxabicycloalkane, a member of phenols, a cyclic acetal and an epoxide." +90657650,3-dehydro-scyllo-inosose is a beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has a role as a bacterial metabolite and a marine metabolite. It is a tetrahydroxycyclohexanone and a beta-diketone. It derives from a scyllo-inositol. +69903934,Beta-D-Galp-(1->3)-alpha-D-Galp is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside and a glycosylgalactose. +244386,"4',6-dihydroxy-5,7-dimethoxyflavone is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of scutellarein. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a scutellarein." +127361,"35-aminobacteriohopane-30,31,32,33,34-pentol is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a pentol and a primary amino compound." +9543165,Maleylacetate is a 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is a conjugate base of a maleylacetic acid. +66644,"Salicylhydroxamic acid is a hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has a role as an antibacterial drug, a trypanocidal drug, an EC 3.5.1.5 (urease) inhibitor and an EC 1.11.2.2 (myeloperoxidase) inhibitor. It is a member of phenols and a hydroxamic acid." +4745086,2-iodohippurate is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-iodohippuric acid. It is a conjugate base of a 2-iodohippuric acid. +45479489,"1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5. It derives from a myo-inositol. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-)." +6560290,"Cis-4-hydroxy-D-proline betaine is an amino-acid betaine that is trans-4-hydroxy-D-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid." +44233478,"14-hydroxyplatensic acid is a polycyclic cage that is the 14-hydroxy derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a monocarboxylic acid, a secondary alcohol and a polycyclic cage. It derives from a platensic acid." +6432172,Carbon monoxide(1+) is conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3. It is a conjugate acid of a carbon monoxide. +85985599,"Omega-hydroxyphytanic acid is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid, a methyl-branched fatty acid and a hydroxy fatty acid. It derives from a phytanic acid. It is a conjugate acid of an omega-hydroxyphytanate. It derives from a hydride of a phytane." +5748606,Glucoiberverin is an thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group. It is a thia-alkylglucosinolic acid and an organic sulfide. It derives from a propylglucosinolic acid. It is a conjugate acid of a glucoiberverin(1-). +24762165,S-adenosyl-L-methionine zwitterion is a zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group. It has a role as a cofactor. It is a sulfonium compound and an organic cation. It is a tautomer of a S-adenosyl-L-methionine. +5280408,"2-(acetamidomethylidene)succinic acid is a dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. It is a dicarboxylic acid, a member of acetamides and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-(acetamidomethylidene)succinate(2-)." +70697879,"3-acetyl-7-tigloylvilasinin lactone is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a butan-4-olide, a limonoid, a pentacyclic triterpenoid and a secondary alcohol. It derives from a tiglic acid." +46906051,D-glycero-beta-D-manno-heptose 7-phosphate(2-) is the dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 7-phosphate. +54584209,"Cucurbitacin E 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbitacin E attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Isolated from Machilus yaoshansis it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin, a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin E." +95946,4-(butylamino)benzoic acid is 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group. +70678636,"GammaGluCys(IAN)Glu is a tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a tripeptide. It derives from a glutamic acid, a cysteine and an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Glu(2-)." +50909867,"Alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate is a polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-)." +25245566,"2-amino-5-chloro-cis,cis-muconic 6-semialdehyde is a muconic semialdehyde having amino and chloro substituents at positions 2 and 5 respectively. It has a role as a metabolite. It is a muconic semialdehyde, an organochlorine compound, an alpha,beta-unsaturated monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion." +577157,"2,2-bis(2-hydroxyphenyl)propane is a polyphenol consisting of propane in which both methylene hydrogens at position 2 have been replaced by 2-hydroxyphenyl groups." +3408722,"Nafadotride is a naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration. It has a role as a dopaminergic antagonist. It is a tertiary amino compound, a nitrile, a naphthalenecarboxamide, a member of pyrrolidines and an aromatic ether." +50900511,"(-)-(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-methyl acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid." +122198197,"6-hydroxyindole sulfate(1-) is an organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-hydroxyindole sulfate." +121232666,"(Z)-3-hydroxydec-2-enedioic acid is a dicarboxylic acid that is dec-2-enedioic acid substituted at position 3 by a hydroxy group (the Z-geoisomer). It is a dicarboxylic acid, an enol and a 3-hydroxy carboxylic acid." +14165900,"Cycloaraneosene is a diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa. It has a role as a fungal metabolite. It is a diterpene, an organic tricyclic compound and an olefinic compound." +444394,"(1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenylcyclohexan-1-ol is a gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has a role as a hapten. It is a monocarboxylic acid, a member of cyclohexanols and a N-acyl-gamma-aminobutyric acid. It derives from a gamma-aminobutyric acid." +25271595,"4-hydroxymethylzymosterol is a 3beta-sterol that is zymosterol which carries a hyroxymethyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol, a 3beta-sterol and a cholestanoid. It derives from a zymosterol." +6959,"2,4-dinitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate." +443439,"Cyclo(DeltaAla-L-Val) is a 2,5-diketopiperazine where the substituents are methylidene and (S)-isopropyl at positions 3 and 6 respectively. It has a role as a metabolite." +72551543,"(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA(4-)." +14463,(3R)-3-hydroxy-L-aspartic acid is a 3-hydroxy-L-aspartic acid. It is a conjugate acid of a (3R)-3-hydroxy-L-aspartate(1-) and a (3R)-3-hydroxy-L-aspartate(2-). It is an enantiomer of a (3S)-3-hydroxy-D-aspartic acid. +11583939,"Cortistatin C is a member of the class of cortistatins that is cortistatin A in which the hydrogens at position 16 have been replaced by an oxo group. It is a member of cortistatins, a diol, a cyclic ketone and a secondary alcohol. It derives from a cortistatin B." +5315659,"Cannabigerol is a member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has a role as an appetite enhancer, a plant metabolite, a cannabinoid receptor agonist, an anti-inflammatory agent, an antibacterial agent, a neuroprotective agent and an antioxidant. It is a phytocannabinoid and a member of resorcinols." +9548796,Glycochenodeoxycholate is a N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycochenodeoxycholic acid. +5017585,Tartrazine(3-) is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a tartrazine acid. +86583480,"9,10-DiHOME(1-) is a monounsaturated fatty acid anion that is the conjugate base of 9,10-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 9,10-DiHOME." +91666439,"(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA." +208856,"Kadsurenin M is a neolignan that is 2,3-dihydro-1-benzofuran carrying 3,4-dimethoxyphenyl, methyl, formyl and methoxy substituents at positions 2, 3, 5 and 7 respectively. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a neolignan, a ring assembly and an arenecarbaldehyde." +25243937,N-acetyl-alpha-D-glucosamine 1-phosphate(2-) is dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosamine 1-phosphate. +6993312,2-chloroacrylate is a monocarboxylic acid anion that is the conjugate base of 2-chloroacrylic acid obtained by deprotonation of the carboxy group. It has a role as a nitric oxide synthase activator. It is a conjugate base of a 2-chloroacrylic acid. +135461000,"Molybdopterin cytosine dinucleotide is a molybdopterin dinucleotide, a thiol and a member of molybdopterins. It is a conjugate acid of a molybdopterin cytosine dinucleotide(3-)." +175468,12-bromododecanoic acid is a bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. It derives from a dodecanoic acid. +134160268,Desulfosinigrin is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxybut-3-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. +136093830,7-methylguanosine 5'-diphosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3. It is a conjugate base of a 7-methylguanosine 5'-diphosphate. +21124331,Mevaldate is a hydroxy monocarboxylic acid anion corresponding to the conjugate base of mevaldic acid; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a mevaldic acid. +7153,"2-(4-chloro-2-methylphenoxy)propanoic acid is a monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a rac-lactic acid." +443467,Ent-7alpha-hydroxykaur-16-en-19-oic acid is an ent-kaurane diterpenoid that is ent-kaur-16-en-19-oic acid carrying an additional 7alpha-hydroxy substituent. It is a conjugate acid of an ent-7alpha-hydroxykaur-16-en-19-oate. +11655698,"C32 mycoketide is an ultra-long-chain primary fatty alcohol consisting of a C27 chain with a hydroxy group at C-1 and with methyl branches at C-4, -8, -12, -16 and -20, all with S stereochemistry." +16210728,1-O-(6-acetamido-6-deoxy-alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine is a glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has a role as a ceramide allergen. It derives from an alpha-D-galactose. +16737295,"Cyathusal C is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1, a propan-2-yloxy group at position 6 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol." +7259353,"Benzamidoxime is a member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine. It has a role as a genotoxin, a bacterial metabolite and a mammalian metabolite. It derives from a benzamide." +5280500,Maleylacetic acid is a 4-oxohex-2-enedioic acid with a Z-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a maleylacetate. +11439,Succinimide is a dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is a pyrrolidinone and a dicarboximide. +10020,"N-carbamoylglycine is a member of the class of ureas obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine. It has a role as a rat metabolite and a xenobiotic metabolite. It is a N-acylglycine, a member of ureas and a monocarboxylic acid. It derives from a glycine." +1130,"Thiamine(1+) is a thiamine. It has a role as a water-soluble vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a thiamine(2+)." +86289699,Ascr#28 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (15R)-15-hydroxypalmitic acid. It is a conjugate acid of an ascr#28(1-). +71627302,"Tetracenomycin F1(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin F1." +24864119,"2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +135398684,"Cypridina luciferin is a member of indoles, a member of guanidines and an imidazopyrazine. It has a role as a luciferin. It is a conjugate base of a Cypridina luciferin(1+). It derives from a hydride of an imidazo[1,2-a]pyrazine." +5283580,N-dodecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-dodecanoyl (lauroyl) derivative of sphingosine. It has a role as a metabolite. It derives from a sphingosine and a dodecanoic acid. It is a conjugate acid of a N-dodecanoylsphingosine 1-phosphate(2-). +187808,"Glycitin is a glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7. It has a role as a plant metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside." +25245711,"Octanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an octanoyl-CoA." +5158539,"Decylplastoquinone is a member of the class of 1,4-benzoquinones in which the quinone ring is substituted at positions 2 and 3 by methyl groups and at position 5 by a decyl group. It has a role as a cofactor." +24796786,(8-methylnonyl)sulfamate is an organic sulfamate oxoanion that is the conjugate base of (8-methylnonyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an (8-methylnonyl)sulfamic acid. +23724601,"2-methyl-6-phytylhydroquinone is a member of the class of hydroquinones that is 2-methylbenzene-1,4-diol substituted by a phytyl group at position 6. It is a member of hydroquinones and a dihydroxytoluene." +46173488,(S)-3-hydroxytetradecanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoyl-CoA. +13187,Nonan-2-one is a methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a nonane. +84811,(S)-dichlorprop is the S- (inactive) enantiomer of dichlorprop. It is a conjugate acid of a (S)-dichlorprop(1-). It is an enantiomer of a (R)-dichlorprop. +543,"2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid is a 5-oxo-2-furylacetic acid having a carboxy group at the 2-position. It is a furoic acid and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-)." +9547022,"1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion." +12304530,Isoskyrin is a member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin. +760,"Glyoxylic acid is a 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid and an aldehydic acid. It is a conjugate acid of a glyoxylate." +5364678,Palmitoleyl oleate is a wax ester obtained by the formal condensation of hexadecen-1-ol with oleic acid. It derives from an oleic acid and a palmitoleyl alcohol. +31402,"3alpha-hydroxy-5beta-pregnan-20-one is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid." +25202056,Thymidine 3'-monophosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 3'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a thymidine 3'-monophosphate. +1889,"4',7-dihydroxyflavanone is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone." +11966220,"(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA is an (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a (2S,3S)-3-hydroxy-2-methylbutanoic acid and a butyryl-CoA. It is a conjugate acid of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)." +71296179,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3), to each N-acetyl-beta-D-glucosamine residue of which is also linked an alpha-L-fucosyl residue, (1->4)-linked to the reducing-end residue and (1->3)-linked to the mid-chain one. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide." +132472334,"(7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid." +76957149,Coprogen is an iron(III) hydroxamate isolated from fungi and bacteria including Penicillium species and Neurospora crassa. It is a growth factor for coprophilous fungi. It has a role as a Penicillium metabolite. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen(3-). +25208514,"Dendrocandin C is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4' and methoxy groups at C-5 and alpha-position respectively (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a diphenylethane, a member of catechols and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene." +152644,Phe-Gly-Gly is a tripeptide composed of one L-phenylalanine and two glycine residues joined in sequence. It has a role as a metabolite. +136227,"N-(trifluoroacetyl)glycine is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid. It is a N-acylglycine, a secondary carboxamide and a trifluoroacetamide." +49384,"Metazachlor is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an aromatic amide, an organochlorine compound and a member of pyrazoles." +17756756,"Prednisolone-16-carboxylic acid is a steroid acid, a monocarboxylic acid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone." +86289236,(3R)-3-carboxy-3-hydroxypropanoyl-CoA is a (3R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3R)-3-carboxy-3-hydroxypropanoic acid. It derives from a (R)-malic acid. It is a conjugate acid of a (3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-). +91666423,N-(11Z)-icosenoylsphinganine is an N-icosenoylsphinganine in which the double bond is located at position 11 (the Z-geoisomer). It is a N-icosenoylsphinganine and a Cer(d38:1). It derives from an (11Z)-icos-11-enoic acid. +196305,Lys-Gln is a dipeptide composed of L-lysine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-lysine and a L-glutamine. +22295472,"6beta-hydroxyestrone is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 6. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 6beta-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane." +14332,"3,5-dimethoxybenzoic acid is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate." +137333726,"(3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate is an oxo monocarboxylic acid anion that is the a dianion resulting from the carboxy group and the beta-keto-enol group of 3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a (3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid." +86289840,"(3R,19R)-19-dihydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is (19R)-19-hydroxyicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (19R)-19-hydroxyicosanoic acid." +23252995,"(12E)-labda-8(17),12,14-triene is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane." +12310249,"(+)-(7S,8S)-guaiacylglycerol is the (-)-(7S,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite." +439246,(S)-naringenin is the (S)-enantiomer of naringenin. It has a role as an expectorant and a plant metabolite. It is a naringenin and a (2S)-flavan-4-one. It is a conjugate acid of a (S)-naringenin(1-). It is an enantiomer of a (R)-naringenin. +8343,"Bis(2-ethylhexyl) phthalate is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester." +54499874,Trp-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-threonine. It derives from a L-tryptophan and a L-threonine. +9898760,"2alpha,3alpha,23-trihydroxyurs-12-en-28-oic acid is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane." +37993,N-butyl-N-(3-carboxypropyl)nitrosamine is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a nitrosamine and a monocarboxylic acid. It derives from a N-butyl-N-(4-hydroxybutyl)nitrosamine. +66685,"Fast blue B is the aromatic diazonium ion formed from diazotisation of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diamine. It has a role as a histological dye." +46906036,Quercetin-7-olate is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercetin. +1486,"2,4-D is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. It has a role as a synthetic auxin, a defoliant, an agrochemical, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a dichlorobenzene. It is a conjugate acid of a (2,4-dichlorophenoxy)acetate." +5493444,Aliskiren is a monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has a role as an antihypertensive agent. It is a monomethoxybenzene and a monocarboxylic acid amide. +86289432,Alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-) is the carbohydrate acid derivative anion formed by proton loss from the free carboxy group of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll It is a conjugate base of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll. +53480469,"1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:4 in which the the acyl group at position 1 is specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl. It derives from an all-cis-8,11,14,17-icosatetraenoic acid." +446569,"Tetragastrin is a tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has a role as an anxiogenic and a human metabolite. It is a tetrapeptide and a peptidyl amide." +9546836,"1-hexadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at C-1 and C-2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid." +449370,3-O-methyl-alpha-L-rhamnose is a monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose. +53481787,"N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphingosine-1-phosphocholine is an N-hydroxydocosadienoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z,16Z)-3-hydroxydocosa-13,16-enoyl. It has a role as a human urinary metabolite." +5281910,"N-acetylleukotriene E4 is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes. It has a role as a human urinary metabolite. It derives from a leukotriene E4." +5282900,"4-hydroxylauric acid is a hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. It is a 4-hydroxy monocarboxylic acid, a medium-chain fatty acid, a hydroxy fatty acid and a straight-chain fatty acid. It derives from a dodecanoic acid." +46931099,Glutathionylspermidinium(2+) is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a peptide cation and an ammonium ion derivative. It is a conjugate acid of a glutathionylspermidine. +68861,"Dienogest is a steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has a role as a synthetic oral contraceptive, a progesterone receptor agonist and a progestin. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a steroid hormone and an aliphatic nitrile. It derives from a hydride of an estrane." +86583470,"(2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate; major species at pH 7.3. It is a conjugate base of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate." +10458296,"Mallotophilippen E is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a prenyl group at position 3' and a 6-methyl-6-(4-methylpent-3-en-1-yl)-3,6-dihydro-2H-pyran ring fused across positions 5' and 6' It has a role as a plant metabolite. It is a member of chalcones, a chromenol and a polyphenol." +14454445,"New fuchsin is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and magenta II. It has a role as a histological dye and a fluorochrome. It contains a new fuchsin(1+)." +91826583,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)}-beta-D-Galp-(1->4)-D-Glcp is an eight-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the glucose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is a glucosamine oligosaccharide and an amino octasaccharide." +132282496,"Oscr#37(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#37." +146170795,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-GalpO[CH2]2NH2 is a decasaccharide derivative consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other, with a 2-aminoethyl group linked glycosidically to the galactose residue at the reducing end. It is a decasaccharide derivative and a glycoside. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp." +66066,Epidihydrocholesterin is a 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has a role as a human metabolite. It is a 3alpha-sterol and a 5alpha-cholestane. +71306369,1-(5-phospho-beta-D-ribosyl)-ATP(6-) is a 1-(5-phospho-D-ribosyl)-ATP(6-) in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-ATP. +46181828,"Procyanidin B2 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B2. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2." +5284632,"Trospium is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion." +11072999,"Calabricoside B is a quercetin O-glucoside in which a 4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl moiety is attached respectively via a glycosidic linkage to positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside, a quercetin O-glucoside, a cinnamate ester and a member of catechols. It derives from a trans-caffeic acid." +20171,"Biebrich scarlet (acid form) is an arenesulfonic acid that is m-[(4-sulfophenyl)diazenyl]benzene-1-sulfonic acid carrying a (2-hydroxynaphthalen-1-yl)diazenyl substituent at position 2. The disodium salt is the biological stain 'Biebrich scarlet'. It has a role as a histological dye. It is a member of naphthols, a bis(azo) compound, a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a Biebrich scarlet(2-)." +49859697,"(5Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoyl-CoA." +93367,"Lucifer yellow carbohydrazide dye is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has a role as a fluorochrome. It contains a lucifer yellow carbohydrazide dye(2-)." +54691339,"Militarinone A is a pyridine alkaloid that is 1,4-dihydroxypyridin-2(1H)-one substituted by a cis-1,4-dihydroxycyclohexyl group at position 5 and a (2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl moiety at position 3. It is isolated from the mycelium of the entomogenous fungus, Paecilomyces militaris and has been found to induce pronounced neurite sprouting. It has a role as a metabolite. It is a pyridone, an enone, a secondary alcohol, a tertiary alcohol, a dihydroxypyridine, a pyridine alkaloid and an aromatic ketone." +23259929,"Chaetoglobosin E is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone." +25203435,"9-(alpha-D-glucosyl)kinetin is an N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a N-glycosyl compound, a 6-alkylaminopurine and a member of furans. It derives from a kinetin." +146014746,"N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a tetrasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative." +2810,"1-(2-chlorophenyl)-2-isopropylaminoethanol is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is a member of monochlorobenzenes, a member of ethanolamines and a secondary amino compound." +10457340,"Klugine is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has a role as a metabolite, an antileishmanial agent and an antiplasmodial drug. It is an isoquinoline alkaloid, a pyridoisoquinoline, an isoquinolinol and a tertiary alcohol. It derives from a hydride of an emetan." +91440,"Sennoside B is a member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is a member of sennosides and an oxo dicarboxylic acid." +56673143,"7-demethoxylegonol-2-methylbutanoate is a fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has a role as a plant metabolite. It is a member of benzodioxoles, a fatty acid ester and a member of 1-benzofurans. It derives from an egonol-2'''-methyl butanoate. It derives from a hydride of a 1-benzofuran." +25243963,N-acetyl-D-glucosamine 6-phosphate(2-) is dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-acetyl-D-glucosamine 6-phosphate. +71464683,3-alpha-D-glucuronosyl-2-palmitoyl-1-stearoyl-sn-glycerol is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are stearoyl (octadecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen. +10623770,"Candelalide C is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a member of 4-pyranones and a ketene acetal." +70678586,Cobalt-precorrin-5A(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5A. +440632,"Nororientaline is an isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3. It is an isoquinoline alkaloid, an isoquinolinol and a member of isoquinolines. It is a conjugate base of a nororientalinium(1+)." +126530,"1-((4-hydroxy-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione is the ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid. It has a role as a hapten. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-nitrophenyl)acetic acid." +118796922,"(9Z,12R)-12,18-dihydroxyoctadecenoate is a hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z,12R)-12,18-dihydroxyoctadecenoic acid." +6998028,Ala-Gly zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gly. It is a tautomer of an Ala-Gly. +5282604,"20-methyldocosanoic acid is a methyl-branched fatty acid that is docosanoic acid (behenic acid) substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a docosanoic acid." +6057,"L-tyrosine is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It derives from a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion." +71083,D-histidine is an optically active form of histidine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a D-alpha-amino acid and a histidine. It is a conjugate base of a D-histidinium(1+). It is a conjugate acid of a D-histidinate(1-). It is an enantiomer of a L-histidine. It is a tautomer of a D-histidine zwitterion. +5969237,Sulfacetamide(1-) is an organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function. It is a conjugate base of a sulfacetamide. +5460202,1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide is a pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is a pyridinium salt and an organic bromide salt. It contains a pyrithiamine. +136345,"Conduritol is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene." +134692068,Ganglioside GM2 (20:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2. +9363,"Etamivan is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is a member of phenols and a member of methoxybenzenes." +91825702,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino oligosaccharide (tetradecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units." +46926262,"(Z)-2,3-dehydroadipyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA. It is a conjugate base of a (Z)-2,3-dehydroadipoyl-CoA." +253994,"4'-O-methylnorbelladine is a phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group. It has a role as a plant metabolite. It is a polyphenol, a secondary amino compound, a phenethylamine alkaloid and a member of guaiacols. It derives from a norbelladine. It is a conjugate base of a 4'-O-methylnorbelladine(1+)." +5709760,"C3-thiacarbocyanine cation is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of benzothiazoles, a cyanine dye and a benzothiazolium ion." +26322458,Alogliptin(1+) is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin. +783,"Dihydrogen is an elemental molecule consisting of two hydrogens joined by a single bond. It has a role as an antioxidant, an electron donor, a fuel, a human metabolite and a member of food packaging gas. It is an elemental hydrogen, a gas molecular entity and an elemental molecule." +54686184,"Pipacycline is tetracycline in which a hydrogen attached to the amide nitrogen is substituted by a 4-[(2-hydroxyethyl)piperazin-1-yl]methyl group. It has a role as an antimicrobial agent. It is a member of tetracyclines, a N-alkylpiperazine and a tertiary alpha-hydroxy ketone. It is a conjugate base of a pipacycline(1+)." +56926114,"Withalongolide C is a withanolide that is withaferin A substituted by a hydroxy group at position 11. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A." +72193676,"Quercetin 7-O-alpha-D-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-D-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-D-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-D-rhamnose." +49792009,Quercitrin-7-olate is conjugate base of quercitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercitrin. +146570,"Escitalopram is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram." +5147,Salicylamide is the simplest member of the class of salicylamides derived from salicylic acid. It has a role as a non-narcotic analgesic and an antirheumatic drug. It is a member of salicylamides and a member of phenols. +70680292,"Feruloylacetic acid is a 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group. It is a 3-oxo monocarboxylic acid, an enone, a member of phenols and an aromatic ether. It derives from a cinnamic acid." +6971093,3-ammonio-L-alanine(1+) is an alpha-amino-acid cation that is the conjugate acid of 3-amino-L-alanine. It is a conjugate acid of a 3-amino-L-alanine and a 3-amino-L-alanine zwitterion. It is a tautomer of a 3-ammonio-L-alanine. +24463,Copper(II) sulfate pentahydrate is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate. +71668258,Thromboxane B1 is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid. +54696066,"(2Z,4E)-2-hydroxymuconic acid is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2Z,4E)-2-hydroxymuconate(2-)." +6426943,Lys-Asp is a dipeptide formed from L-lysine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-lysine and a L-aspartic acid. +132282502,Oscr#3-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#3. It derives from an oscr#3. It is a conjugate acid of an oscr#3-CoA(4-). +72715764,"Demethylmacrocin(1+) is an organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a demethylmacrocin." +71581227,N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +70679023,"Beta-D-Galp-(1->4)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-alpha-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +71464480,Lomitapide(1+) is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide. +2708,"Chlorambucil is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid." +124202382,"Resolvin T3(1-) is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3." +12122,3-hydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate. +736834,"D-5-phenylhydantoin is a D-5-monosubstituted hydantoin that is imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group." +512874,"1,2-dilauroyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as lauroyl (dodecanoyl). It has a role as a LRH-1 agonist. It is a phosphatidylcholine 24:0 and a dodecanoate ester. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphocholine(1+)." +9085,"L-homoarginine is an L-lysine derivative that is the L-enantiomer of homoarginine. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, a human metabolite, a xenobiotic metabolite, a rat metabolite and a biomarker. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a homoarginine. It is a conjugate base of a L-homoarginine(1+)." +440290,"N-benzoyl-D-arginine-4-nitroanilide is the 4-nitroanilide of N-benzoyl-D-arginine. It is a C-nitro compound, a secondary carboxamide and a member of N-benzoyl-D-arginines. It is a conjugate base of a N-benzoyl-D-argininium-4-nitroanilide(1+)." +91508,"Alpha-pinene oxide is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene." +124202404,"11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA." +135867731,"Molybdopterin synthase intermediate is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle." +25202390,DTDP-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion that is the dianion of dTDP-alpha-D-glucose arising from deprotonation of both OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-alpha-D-glucose. +14647097,N-acetyl-L-phosphinothricin is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a N-acetylphosphinothricin and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-phosphinothricin(2-). +86289225,"Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide." +71464596,"3-hydroxyarachidonoylcarnitine is an O-acylcarnitine having 3-hydroxyarachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +5288051,Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an amino disaccharide and a monocarboxylic acid. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-). +25201457,Peonidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of peonidin; major species at pH 7.3. It is a conjugate base of a peonidin. +122706396,L-trihomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-trihomomethionine; major species at pH 7.3. It is a trihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-trihomomethionine. +14647413,Beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. It is an amino tetrasaccharide and a galactosamine oligosaccharide. +5257127,Glycine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is a tautomer of a glycine. +6992112,D-alanyl-D-alanine zwitterion is a dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine. +19150,Cefaloglycin is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen. +160565,"3,5-diiodothyropropionic acid is a monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine. It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid." +6347538,"(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid." +136242938,"N(2),N(2),N(7)-trimethylguanosine 5'-triphosphate(1+) is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-triphosphate. It is a guanosine 5'-phosphate and an organic cation. It derives from a GTP." +20822573,"4-ethylphenyl sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 4-ethylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a tautomer of a 4-ethylphenyl sulfate." +11579,4-oxopentanoic acid is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate. +3392731,"GW 7647 is a monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. It has a role as a PPARalpha agonist. It is a member of ureas, an aryl sulfide and a monocarboxylic acid." +460129,"Azaserine is a carboxylic ester resulting from the formal condensation of the carboxy group of diazoacetic acid with the alcoholic hydroxy group of L-serine. An antibiotic produced by a Streptomyces species. It has a role as an antimicrobial agent, an antineoplastic agent, an antifungal agent, an antimetabolite, an immunosuppressive agent, a metabolite and a glutamine antagonist. It is a diazo compound, a carboxylic ester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid." +10095180,"Kaempferol 7-O-beta-D-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose." +70679074,N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +56683730,"Physalin G is a physalin with antimalarial activity isolated from Physalis angulata. It has a role as an antimalarial. It is an enone, a 6alpha-hydroxy steroid, a lactone, an organic heteroheptacyclic compound and a physalin." +54677971,"Tenoxicam is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a heteroaryl hydroxy compound, a monocarboxylic acid amide, a member of pyridines and a thienothiazine." +91666408,"N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl); major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine." +72924,6-hydroxynicotinic acid is a monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has a role as a metabolite and a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a 6-hydroxynicotinate(1-). +86289354,Cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine is an oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). +44263317,"3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying carboxy and methyl substituents at position 4. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate." +9856500,Glu-Leu is a dipeptide composed of L-glutamic acid and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-leucine. +7118,"(3,4-dimethoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene." +90659250,"3-dimethylallyl-4-hydroxymandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxymandelic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dimethylallyl-4-hydroxymandelic acid." +52921683,UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-) is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid. +87633653,12-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-octadecenoyloxy]octadecanoate. +9862170,20-methylhenicosan-1-ol is a long-chain primary fatty alcohol that is henicosan-1-ol substituted by a methyl group at position 20. It derives from a henicosan-1-ol. It derives from a hydride of a henicosane. +50990923,"1-linoleoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phosphate(2-)." +25273617,"(S)-sertaconazole is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of sertaconazole. It is a conjugate base of a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole." +16081994,"Hyperinol A is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by a hydroxy group at position 3 (the 3beta,19alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a hexacyclic triterpenoid, a gamma-lactone, a bridged compound and a secondary alcohol. It derives from a hydride of a taraxastane." +873,"3-(2-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2-hydroxyphenyl)propanoate." +5459937,6-acetamido-3-oxohexanoate is a 3-oxo monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 6-acetamido-3-oxohexanoic acid. +9905947,"Phosphatoquinone B is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols and a hydroxy-1,4-naphthoquinone." +11020495,"(+)-isoafricanol is a tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has a role as a bacterial metabolite and a fungal metabolite. It is a carbotricyclic compound, a tertiary alcohol and a sesquiterpenoid." +5484725,"ICI 118551 is an indane substituted at position 7 by a methyl group and at position 4 by a 3-(isopropylamino)-2-hydroxybutoxy group (the 2R,3S-diastereomer). It has a role as a beta-adrenergic antagonist. It is a member of indanes, an aromatic ether, a secondary alcohol and a secondary amino compound." +91861504,Alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-Galp is a galactotriose consisting of two alpha-D-galactopyrase residues and a D-galactopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. +74964,Octyltrimethylammonium bromide is a quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion. It is a quaternary ammonium salt and a bromide salt. It contains an octyltrimethylammonium ion. +71492247,"Tenofovir alafenamide fumarate is a fumarate salt prepared from tenofovir alafenamide by reaction of one molecule of fumaric acid for every two molecules of tenofovir alafenamide. A prodrug for tenofovir, it is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a prodrug. It contains a tenofovir alafenamide(1+)." +23696814,"Alkali blue 4B is an organic sodium salt having 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate as the counterion. It is used for staining elastic fibres. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate." +71464663,"Glu-Ile-Ser is a tripeptide composed of L-glutamic acid, L-isoleucine and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-serine." +65724,"(R)-(+)-verbenone is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone." +3332,"Biphenyl-4-ylacetic acid is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It derives from an acetic acid." +71627315,Trans-2-icosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-icosenoyl-CoA. It is a conjugate base of a trans-2-icosenoyl-CoA. +403919,"Beta-bisabolene is a bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has a role as a plant metabolite." +9548808,(S)-2-hydroxylauric acid is the (S)-enantiomer of 2-hydroxylauric acid. It is a 2-hydroxydodecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxylauric acid. +401,"4-amino-1,2-oxazolidin-3-one is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester." +20501,"Stipitatic acid is a derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of a stipitatate(2-) and a stipitatate(1-). It derives from a hydride of a cyclohepta-1,3,5-triene." +54766,"Bambuterol is a carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as a beta-adrenergic agonist, a prodrug, a bronchodilator agent, an anti-asthmatic drug, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a sympathomimetic agent and a tocolytic agent. It is a carbamate ester and a member of phenylethanolamines. It derives from a terbutaline." +44229177,"1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is a conjugate base of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one." +10214674,Gamma-glutamyltyramine is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of glutamic acid with the amino group of tyramine. It has a role as a bacterial metabolite. It is a L-glutamine derivative and a dicarboxylic acid monoamide. It derives from a tyramine. It is a tautomer of a gamma-glutamyltyramine zwitterion. +90657145,16-sinapoyloxypalmitate is a monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-sinapoyloxypalmitic acid. +489941,"Moronic acid is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti-HSV-1 agent and an anti-HIV agent. It derives from a hydride of an oleanane." +6941548,"(R)-2-(4-chloro-2-methylphenoxy)propanoate is a monocarboxylic acid anion that is the conjugate base of (R)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-mecoprop. It is an enantiomer of a (S)-2-(4-chloro-2-methylphenoxy)propanoate." +5461143,"L-aspartate 4-semialdehyde is an alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group. It derives from a L-aspartate(1-). It is a conjugate base of a L-aspartic 4-semialdehyde." +193091,"Uridin-5-yloxyacetic acid is a derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring. It is a member of uridines and a monocarboxylic acid." +220278,3-[(2-hydroxyethyl)thio]-1-propanol is an aliphatic sulfide that is propan-1-ol substituted by a (2-hydroxyethyl)thio group at position 3. It has a role as a metabolite. It is an aliphatic sulfide and a diol. +11556911,"Tembotrione is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a cyclic ketone, an aromatic ketone, a member of monochlorobenzenes, an organofluorine compound, an ether and a beta-triketone." +24755588,"7alpha,12alpha,24-trihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite." +22379,Butanilicaine is an amino acid amide amide in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has a role as a local anaesthetic. It is an amino acid amide and a member of monochlorobenzenes. +10547,"Ecothiopate iodide is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an antiglaucoma drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an iodide salt and a quaternary ammonium salt. It contains an ecothiopate." +118796898,"HepMer_dp04_0001 is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a C-nitro compound, an amino tetrasaccharide and a carbohydrate acid derivative." +90658248,Mannose-(1D-myo-inositol 1-phosphate)2(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of mannose-(1D-myo-inositol 1-phosphate)2; major species at pH 7.3. It is a conjugate base of a mannose-(1D-myo-inositol 1-phosphate)2. +10248975,"Ardisiphenol B is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol." +40490650,"9(S)-HODE(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(S)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(S)-HODE. It is an enantiomer of a 9(R)-HODE(1-)." +72193762,"(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-)." +5356121,"Flavokawain B is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper methysticum and Piper rusbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. It has a role as a metabolite, an antileishmanial agent, an anti-inflammatory agent, an apoptosis inducer and an antineoplastic agent. It is a member of chalcones, a dimethoxybenzene and a member of phenols. It derives from a trans-chalcone." +33565,"Triforine is a member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a N-alkylpiperazine, a member of formamides, an organochlorine compound and an amide fungicide." +6398619,D-selenocysteine is a D-alpha-amino acid and a selenocysteine. It is a conjugate base of a D-selenocysteinium. It is a conjugate acid of a D-selenocysteinate(1-). It is an enantiomer of a L-selenocysteine. +86290012,3-ethylphenyl sulfate is an aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of benzenes. +24743,"Desmedipham is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It derives from a phenylcarbamic acid." +119058172,S-tetradecanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a S-tetradecanoyl-4'-phosphopantetheine(2-). +52929547,"1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-)." +91825700,"Alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino hexasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3), (1->4), (1->3) and (1->4). It is an amino hexasaccharide and a glucosamine oligosaccharide." +15944650,"3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid is a seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer). It is an enol, a 6-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, a 2-hydroxy carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a seco-androstane. It is a conjugate acid of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate." +5196187,Sirius red F3B(6-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red F3B (acid form). It is a conjugate base of a Sirius red F3B (acid form). +4075,"Mesalamine is a monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug. It is an aromatic amine, an amino acid, a member of phenols, a monocarboxylic acid and a monohydroxybenzoic acid. It derives from a salicylic acid. It is a conjugate acid of a mesalaminate(1-)." +126559589,"6-de(cyclopropylamino)-6-(2,2-dimethylazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 2,2-dimethylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +91849849,"Alpha-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide." +52952427,"Pescaprein XXVI is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from an isobutyric acid, a decanoic acid, a trans-cinnamic acid and a jalapinolic acid." +23690444,Sodium thioglycolate is an organic sodium salt having thioglycolate(1-) as the counterion. It has a role as a reducing agent. It contains a thioglycolate(1-). +12005,"2,4-dibromophenol is a bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has a role as a marine metabolite and a flame retardant. It is a bromophenol and a dibromobenzene." +6442274,"Rhodiocyanoside A is a cyanogenic glycoside that is (2Z)-2-methylbut-2-enenitrile attached to a beta-D-glucopyranosyloxy at position 4. Isolated from Rhodiola quadrifida, it exhibits anti-allergic activity. It has a role as a metabolite and an anti-allergic agent. It is a cyanogenic glycoside, a beta-D-glucoside, a monosaccharide derivative and an aliphatic nitrile." +3082227,Tetracosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a coenzyme A and a tetracosanoic acid. It is a conjugate acid of a tetracosanoyl-CoA(4-). +5909,"Pilocarpine hydrochloride is the hydrochloride salt of (+)-pilocarpine, a medication used to treat increased pressure inside the eye and dry mouth. It contains a (+)-pilocarpine." +19799683,Trihydrogensilicate(1-) is a monovalent inorganic anion that consists of silicic acid in which one of the four OH groups has been deprotonated. It is a silicate ion and a monovalent inorganic anion. It is a conjugate base of a silicic acid. It is a conjugate acid of a dihydrogensilicate(2-). +6921705,"Apraclonidine(1+) is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine." +25201045,Biochanin A 7-O-beta-D-glucoside 6''-O-malonate is conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a 3-oxo monocarboxylic acid anion and a flavonoid oxoanion. It is a conjugate base of a biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-). +101712127,"1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 3,4-dihydroxybenzoyl group. It is an O-acyl carbohydrate, a benzoate ester, a beta-D-glucoside and a monosaccharide derivative. It derives from a 3,4-dihydroxybenzoic acid." +161234,D-ribosylnicotinic acid is a pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a D-ribosylnicotinate. +5358550,"Nectriapyrone is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has a role as a fungal metabolite. It derives from a desmethylnectriapyrone." +92129,"Alpha-peltatin is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a furonaphthodioxole, a gamma-lactone, an organic heterotetracyclic compound, a lignan and a member of phenols." +50909824,Ciguatoxin IJKLM cyclic acetal is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal. +189003,"3,4-dihydroxybenzenesulfonic acid is a benzene ring substituted with a sulphonic acid group at position C-1, and hydroxy groups at C-3 and C-4. It has a role as a metabolite. It is a conjugate acid of a 3,4-dihydroxybenzenesulfonate." +24771814,"2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol is a tertiary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene." +119058174,S-hexadecanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a S-hexadecanoyl-4'-phosphopantetheine(2-). +50909833,"Fructoselysine 6-phosphate is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has a role as an Escherichia coli metabolite. It is a L-lysine derivative, an amino sugar phosphate and a non-proteinogenic L-alpha-amino acid. It derives from a keto-D-fructose. It is a conjugate acid of a fructoselysine 6-phosphate(1-)." +53388302,"Asperaculin A is a sesquiterpene lactone isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is a sesquiterpene lactone, a tertiary alcohol and an organic heterotetracyclic compound." +152914,Leu-Arg is a dipeptide composed of L-leucine and L-arginine joined by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-arginine. +560437,N-methylisoleucine is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is an isoleucine derivative and a N-methyl-amino acid. +45105202,"(4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate." +42626459,"Molybdenum-95 is the stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2." +57339295,C20 sphinganine 1-phosphate(1-) is the organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate. It is a conjugate base of a C20 sphinganine 1-phosphate. +499,"5-oxoproline is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has a role as a human metabolite. It is a pyrrolidinemonocarboxylic acid, a member of pyrrolidin-2-ones and an oxoproline. It is a conjugate acid of a 5-oxoprolinate." +12310130,"Gibberellin A2 is a C19-gibberellin, initially identified in Gibberella fujikuroi; it differs from gibberellin A1 in the absence of an OH group at C-7 and the substitution of the methylidene grouping at C-8 by alpha-OH and beta-Me groups (gibbane numberings). It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid." +56927973,"4-carboxy-4-methylzymosterol is a steroid acid, the 4-carboxy-4-methyl derivative of zymosterol. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid. It derives from a zymosterol." +20822574,"4-ethylphenyl sulfate is an aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is an aryl sulfate and a member of benzenes. It derives from a 4-ethylphenol. It is a tautomer of a 4-ethylphenyl sulfate(1-)." +121596249,"Prostaglandin H3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin H3." +49792024,"Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0)." +5281804,"Prunetin is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an anti-inflammatory agent and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a genistein. It is a conjugate acid of a prunetin-5-olate." +70698057,"Rel-(+)-(5R,10R)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide is a cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and an ether." +70678617,"Acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-) is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5""-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA." +5483847,"Clodinafop is an aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is a monocarboxylic acid, a member of pyridines, an aromatic ether, an organofluorine compound and an organochlorine compound." +5312869,"(S)-3-hydroxytetradecanoic acid is a C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. It is a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoate. It is an enantiomer of a (R)-3-hydroxytetradecanoic acid." +53477503,"7S,8S-epoxy-17R-hydroxydocosahexaenoic acid is a hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid." +53262726,"Pisonivanone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a (2S)-flavanone." +88098,"2-isopropylaminoethylamine is a primary aliphatic amine that is ethane-1,2-diamine substituted by an isopropyl group at the N atom. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine." +44583774,"Forrestine is a sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +5486953,"8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 is a member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has a role as a xenobiotic metabolite. It is an aflatoxin, a glutathione conjugate, an aromatic ether and an organic sulfide." +83126,"3,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion." +56927834,"Tunicamycin B1 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +46878488,"(5alpha,22S,24R)-22-hydroxyergostan-3-one is a brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a campestane." +21256406,"2-methylhexadecanoate is a 2-methyl fatty acid anion that is the conjugate base of 2-methylhexadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 17:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methylhexadecanoic acid." +686704,(S)-3-amino-3-phenylpropanoic acid is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is an enantiomer of a (R)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (S)-3-ammonio-3-phenylpropanoate. +56951729,"Ins-1-P-Cer(t18:0/2,3-OH-26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-)." +70679143,N-tricosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +132282132,"Oscr#15(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#15, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#15." +52928969,"1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as gamma-linolenoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an oleic acid. It derives from a gamma-linolenic acid. It is a conjugate acid of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-)." +146026619,Carminate(2-) is a monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a carminic acid. +441803,"Nigakihemiacetal A is a quassinoid that is picras-2-ene substituted by hydroxy groups at positions 11, 13 and 16, methoxy groups at positions 2 and 12 and an oxo group at position 1 (the 11alpha,12beta stereoisomer). It has a role as an antifeedant. It is a quassinoid, a lactol and an organic heterotetracyclic compound. It derives from a hydride of a picrasane." +49855250,"Pracinostat is a hydroxamic acid that is N-hydroxyacrylamide which is substituted at position 3 by a 2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl group (the E isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is an olefinic compound, a hydroxamic acid, a benzimidazole and a tertiary amino compound." +45267323,"Minheryin G is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an ent-kaurane diterpenoid, a tetracyclic diterpenoid, a cyclic ketone, a secondary alcohol and a bridged compound." +86290122,Alpha-L-FucpNAc-(1->3)-D-FucpNAc is an amino disaccharide consisting of an N-acetyl-alpha-L-fucosaminyl residue linked (1->3) to an N-acetyl-alpha-D-fucosamine residue. It has a role as an epitope. +71627259,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). +93131,Glycylsarcosine is a dipeptide obtained by formal condensation of the carboxy group of glycine with the amino group of sarcosine. It is a tautomer of a glycylsarcosine zwitterion. +14284603,"(-)-epicatechin-(4beta->8)-(-)-epigallocatechin is a proanthocyanidin consisting of (-)-epicatechin and (-)-epigallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin and a (-)-epigallocatechin." +86289711,UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose. +16091520,"Ternstroside B is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(4-hydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a member of catechols, a monosaccharide derivative, a phenylethanoid and a carboxylic ester." +70678643,2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 5-oxofuran-2-ylidene group. It is a 2-oxo monocarboxylic acid and a butenolide. It derives from a pyruvic acid. It is a conjugate acid of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoate. +193491,Adenosine 5'-(hexahydrogen pentaphosphate) is a nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is an adenosine 5'-phosphate and a nucleoside pentaphosphate. It is a conjugate acid of an adenosine 5'-pentaphosphate(6-). +56927980,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite." +2743,Chrysanthemic acid is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has a role as a plant metabolite. It is a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid. +86583442,9-decenoyl-CoA(4-) is an unsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9-decenoyl-CoA; major species at pH 7.3. It is an unsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 9-decenoyl-CoA. +33478,Pivampicillin is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It derives from an ampicillin. +22873460,Ethyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and ethanol. It derives from an ethanol and an UTP. +86289608,"Clavaldehyde(1-) is a monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a clavaldehyde." +126456474,"(4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate." +16214946,"PQIP is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an insulin-like growth factor receptor 1 antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an imidazopyrazine, a member of quinolines, a N-alkylpiperazine, an aromatic amine and a primary amino compound." +86583399,Acarbose(1+) is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose. +70751,"5-(hydroxymethyl)cytosine is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine." +11954213,"(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one is a cyclic ketone. It derives from a phloroglucinol. It is a conjugate acid of a (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate. It derives from a hydride of a cyclohexa-1,3-diene." +134123139,"Asulam-potassium is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as an agrochemical, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a herbicide. It contains an asulam(1-)." +24778735,"1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and a hexadecanoic acid." +5281643,"Quercetin 3-O-beta-D-galactopyranoside is a quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a tetrahydroxyflavone, a monosaccharide derivative, a beta-D-galactoside and a quercetin O-glycoside." +23104567,3-mercapto-2-mercaptomethylpropanoate(1-) is a monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-mercapto-2-mercaptomethylpropanoic acid. +6951071,"(R,R)-chrysanthemate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is a conjugate base of a (+)-trans-chrysanthemic acid." +7741,"Betazole is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a member of pyrazoles and a primary amino compound." +62389,N-benzyladenine is a member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group. It has a role as a plant metabolite and a cytokinin. It derives from an adenine. +15938,Paraquat dichloride is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat. +56833860,"Bruceolline L is an indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a secondary alcohol, an aromatic ketone and a secondary alpha-hydroxy ketone." +71464615,"Asn-Leu-Phe-Asp is a tetrapeptide composed of L-asparagine, L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine, a L-phenylalanine and a L-aspartic acid." +16736464,"Alvaradoin I is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid." +91848770,Alpha-D-Glcp-(1->2)-[alpha-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into their corresponding alpha-D-glucopyranosyl derivative. +46931127,Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide. +91666369,"N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine." +46931104,Preuroporphyrinogen(8-) is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a preuroporphyrinogen. +76965275,"(S,R)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,S)-fenoxanil." +5320287,"Ombuin is a dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a dimethoxyflavone. It derives from a quercetin." +7843,Butane is a straight chain alkane composed of 4 carbon atoms. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane. +6918543,Almitrine dimesylate is the dimethanesulfonate salt of almitrine. It has a role as a central nervous system stimulant. It contains an almitrine. +72715831,"4,8-dimethylnonanoyl-CoA(4-) is an acyl-CoA oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 4,8-dimethylnonanoyl-CoA." +57339251,Amyloid-beta polypeptide 42 is a beta-amyloid that ia a 42 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val Ile Ala. +5315454,"(E,E)-bilirubin is a member of the class of biladienes that is an analogue of bilirubin in which the double bonds at position 4 and 15 have E-geochemistry. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of an (E,E)-bilirubin anion." +46878387,Dolichyl D-mannosyl phosphate(1-) is conjugate base of dolichyl D-mannosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl D-mannosyl phosphate. +441427,Beta-D-Xylp-(1->6)-D-Glcp is a disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is a glycoside and a glycosylglucose. It derives from a beta-D-xylose and a D-glucopyranose. +3365,"Fluconazole is a member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a difluorobenzene, a conazole antifungal drug, a triazole antifungal drug and a tertiary alcohol. It derives from a 1,3-difluorobenzene. It derives from a hydride of a 1H-1,2,4-triazole." +441426,Alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose is a disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. It has a role as a metabolite. +16318,Decachlorobiphenyl is a polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is a polychlorobiphenyl and a member of pentachlorobenzenes. +6400657,"Nocardicin A is a dicarboxylic acid, a D-serine derivative, a D-alpha-amino acid and a nocardicin. It is a conjugate acid of a nocardicin A(1-) and a nocardicin A(2-)." +6439500,"Yo-Pro-1 is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a quaternary ammonium salt. It contains a Yo-Pro-1(2+)." +5460888,D-methioninium is the D-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-methionine. It is an enantiomer of a L-methioninium. +118797955,N-docosanoyl-14-methylhexadecasphinganine is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid. +44592159,"Scutianthraquinone C is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a ring assembly, a dihydroxyanthraquinone and a methyl ester." +9862076,"Cyazofamid is a member of the class of imidazoles carrying dimethylsulfamyl, cyano, chloro and 4-tolyl substituents at positions 1, 2, 4 and 5 respectively. A fungicide used mainly for controlling Oomycete and Plasmodiophora diseases on potatoes and tomatoes. It is a skin and eye irritant and is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of imidazoles, an organochlorine compound, a nitrile, a member of sulfamides, a sulfonamide fungicide and an imidazole fungicide." +56841936,"Kaolin is a mixture consisting principally of the mineral kaolinite and containing varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. Also known as china clay, kaolin is a soft white clay that is an essential ingredient in the manufacture of china and porcelain and is widely used in the making of paper, rubber, paint, drying agents, and many other products. It has a role as an excipient and an antidiarrhoeal drug. It contains a kaolinite." +134160311,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is an oligosaccharide (docosasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl." +20849157,"5(S)-HETE(1-) is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a HETE anion. It is a conjugate base of a 5(S)-HETE." +53481465,"13-hydroxy-alpha-tocopherol is a member of the class of chromanols that is (+)-alpha-tocopherol bearing an additional hydroxy substituent at position 13'. It has a role as a human metabolite. It is a chromanol, a member of phenols and a primary alcohol. It derives from a (+)-alpha-tocopherol." +441928,"Hederagenin 3-O-arabinoside is a triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an alpha-L-arabinopyranoside. It derives from a hederagenin. It derives from a hydride of an oleanane." +73299,"Hederagenin is a sapogenin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 (the 3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a dihydroxy monocarboxylic acid and a sapogenin. It derives from an oleanolic acid. It is a conjugate acid of a hederagenin(1-). It derives from a hydride of an oleanane." +85257,"Methanesulfonate is a 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. It is a conjugate base of a methanesulfonic acid." +53356697,"Heme d cis-diol is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-)." +6474968,"12-deoxyphorbol-13-(3E,5E-decadienoate) is a phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a phorbol ester, a primary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +14565842,"11beta,13-dihydrolactucopicrin is a sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid and a lactucin." +70678611,Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp is a trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative. +136351793,2'-3'-cGAMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. It derives from a Gp[2'-5']Ap[3'](3-). It is a conjugate base of a 2'-3'-cGAMP. +70697888,"6-[1'-oxo-3'(R)-hydroxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-hydroxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromenes, an aromatic ether, a beta-hydroxy ketone and an aromatic ketone." +53478090,"1-oleoyl-2-stearoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and stearoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an octadecanoic acid." +440898,"5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid is a pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a pyridinecarbaldehyde, a monohydroxypyridine, a pyridinemonocarboxylic acid and a member of methylpyridines. It is a conjugate acid of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate." +5758,"2,6-dichlorobenzoic acid is a chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dichlorobenzoate." +76122,Methyl cyclopropanecarboxylate is a methyl ester derived from cyclopropanecarboxylic acid. It is a methyl ester and a member of cyclopropanes. It derives from a cyclopropanecarboxylic acid. +65399,"Triciribine is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor." +11614,"Butyl formate is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol." +121864,"Mannopine is a hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a hexitol derivative, a dicarboxylic acid monoamide, a secondary amino compound, an amino acid opine, a non-proteinogenic L-alpha-amino acid and a L-glutamine derivative. It derives from a D-mannitol." +5461051,L-erythro-isocitrate(3-) is an isocitrate(3-) that is the conjugate base of L-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-erythro-isocitric acid. It is an enantiomer of a D-erythro-isocitrate(3-). +71581118,"Beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol." +5460120,"9-cis,11-trans-octadecadienoate is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is a conjugate base of a 9-cis,11-trans-octadecadienoic acid." +5461132,(R)-3-phenyllactate is a (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. It is a 3-phenyllactate and a (2R)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phenyllactic acid. It is an enantiomer of a (S)-3-phenyllactate. +105137,Ergosine is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman. +25200808,N-(indole-3-acetyl)glutamate(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)glutamic acid. +91828246,"Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)}-D-GalpNAc is an amino oligosaccharide that is an undecaasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino oligosaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +5288889,"Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is an amino tetrasaccharide and a galactosamine oligosaccharide." +135418328,"NG-061 is a quinone imine that is 1,4-benzoquinone imine substituted by a methoxy group at position 3 and a (phenylacetyl)nitrilo group attached to the nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has a role as a nerve growth factor stimulator and a Penicillium metabolite. It is a hydrazone, a carbohydrazide and a quinone imine. It derives from a 1,4-benzoquinone imine." +9923606,"6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid is a C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound, a phosphonic ester and a carboxylic acid." +20849124,"Prostaglandin D2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D2., obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D2." +6419711,2-dehydro-3-deoxy-D-arabinonate is a ketoaldonate and a member of arabinonates. It derives from a D-arabinonate. It is a conjugate base of a 2-dehydro-3-deoxy-D-arabinonic acid. +51351662,"3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester." +72193668,"7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isovitexin is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a glycosyloxyflavone and a disaccharide derivative. It derives from an isovitexin." +53356746,"Ins-1-P-Cer(t20:0/2,3-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid." +5283469,1-monolinolein is a 1-monoglyceride that has octadecadienoyl (linoleoyl) as the acyl group. It has a role as a plant metabolite and an antiviral agent. It derives from a linoleic acid. +84894,"Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester." +71464478,"O-methylmalonylcarnitine is an O-acylcarnitine having methylmalonyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a conjugate acid of an O-methylmalonylcarnitine(1-)." +25749227,"Losartan(1-) is an organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3. It is a conjugate base of a losartan." +90658772,"3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA." +6971040,L-ribonic acid is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid. +25244473,"(Kdo)2-lipid A(6-) (E. coli) is a carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. It is a carbohydrate acid derivative anion, a dicarboxylic acid dianion and an anionic phospholipid. It is a conjugate base of a (Kdo)2-lipid A (E. coli)." +132274109,Beta-hematin is a dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin. +23427919,"Ciguatoxin CTX3C is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran. It has a role as a metabolite." +104807,"WR-1065 is an alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. It has a role as a radiation protective agent, an antioxidant and a drug metabolite. It is a diamine and an alkanethiol. It derives from a cysteamine." +446317,L-adenosylselenohomocysteine is a selenoamino acid that is L-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group. It has a role as a metabolite. It is a member of adenosines and a selenoamino acid. It derives from a L-selenomethionine and an adenosine. +5462283,"5-hydroxy-2,4-dioxopentanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxy-2,4-dioxopentanoic acid. It is a conjugate base of a 5-hydroxy-2,4-dioxopentanoic acid." +131953081,"NBD-N(Me)-DbetaA-OH is a dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe." +92836,2-hydroxyhexadecanoic acid is a 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxyhexadecanoate. +46173823,"Aplysiatoxin is the parent member of the class of aplysiatoxins. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a carcinogenic agent, a cyanotoxin, a protein kinase C agonist, a marine metabolite and an algal metabolite. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a bromophenol, an organic heterotricyclic compound and a spiroketal." +135409400,"Anagrelide is a 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions. It has a role as an anticoagulant, a platelet aggregation inhibitor, an antifibrinolytic drug and a cardiovascular drug." +22068,"1,1'-(propane-1,2-diyl)dibenzene is a diphenylethane that is 1,2-dihydrostilbene substituted by a methyl group at position 1. It has a role as a metabolite. It derives from a 1,2-dihydrostilbene." +71296176,"11-oxo-ent-cassa-12,15-dien-3alpha-ol is a diterpenoid that is the 3alpha-hydroxy-11-oxo derivative of ent-cassa-12,15-diene. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene." +70789000,"Fluorescein-DNP hapten is an L-lysyl-L-glutamine dipetide in which the N(6) of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten. It has a role as an epitope and a hapten. It contains a 2,4-dinitrophenyl group." +44263868,D-GalNAc-(1->4)-[L-Fuc-(1->3)]D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. +24778901,"1-[(11Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:7 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +135397929,"O-acetyl-15alpha-stemmadenine is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+)." +71627233,Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-beta-D-GalpNAc-(1->3)-alpha-D-ManpO[CH2]5NH2 is a hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit. +18772468,"Fluthiacet is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is an organic sulfide, a monocarboxylic acid, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine." +5368910,"(4E)-2,3-dimethylhexa-1,4-diene is an alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively. It has a role as a metabolite." +447718,"3-deoxychenodeoxycholic acid is a monohydroxy-5beta-cholanic acid in which the hydroxy group is located at the 7alpha-position. A structural derivative of the bile acid, chenodeoxycholic acid. It has a role as a human metabolite. It is a monohydroxy-5beta-cholanic acid, a bile acid and a 7alpha-hydroxy steroid." +24779338,"1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:5 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It is a phosphatidylcholine O-40:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid." +151243,L-tyrosinamide is an amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-tyrosine derivative. +234237,"3-hydroxynonyl acetate is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is a secondary alcohol and an acetate ester." +2812,"Clotrimazole is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug." +25945,"5-hydroxypentanoic acid is an omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a 5-hydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a 5-hydroxypentanoate." +62481,Isothiocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a thiocyanate. It is a tautomer of a thiocyanic acid. +46906052,"D-glycero-alpha-D-manno-heptose 1,7-bisphosphate is d-glycero-alpha-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-)." +86290134,N-acetyl-D-muramoyl-L-alaninate is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetyl-D-muramoyl-L-alanine. +132282481,"Oscr#32(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#32, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#32." +19850629,"Manganese(II) sulfate hexahydrate is a hydrate that is the hexahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate." +5282918,3-hydroxyicosanoic acid is a long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent. It has a role as a metabolite. It is a 3-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoate. +347991,"2-naphthyl butyrate is a butyrate ester obtained by formal condensation of the carboxy group of butyric acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a member of naphthalenes, a butyrate ester and an aromatic ester. It derives from a 2-naphthol." +10505484,"6-deacetylnimbin is a limonoid that is nimbin in which the acetyloxy group at position 6 is replaced by a hydroxy hroup. It has been isolated from Azadirachta indica. It has a role as a plant metabolite, an antifeedant and an insect growth regulator. It is a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, a methyl ester and a diester. It derives from a nimbin." +56928100,18-oxooleic acid is a monounsaturated fatty acid that is oleic acid in which the terminal methyl group has been oxidised to the corresponding aldehyde. It is an omega-oxo fatty acid and a monounsaturated fatty acid. It derives from an oleic acid. +102054436,Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol. +51351708,"Cis-muurola-3,5-diene is a carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is a carbobicyclic compound and a sesquiterpene." +92136210,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide." +45480628,"3,6-di-O-methyl-beta-D-glucose is a monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. It derives from a beta-D-glucose." +637540,2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate. +67111347,3-methylcyclopent-1-en-1-ol is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by hydroxy and methyl groups respectively. It is an enol and an alicyclic compound. +242946,4-isothiocyanatobenzoic acid is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate. +52925039,"1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,9Z)-octadecadienyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +5280805,"Rutin is a rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a rutinoside." +70680361,N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +129626659,"5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate." +58012659,"Caspofungin is a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It has a role as an antiinfective agent. It is a homodetic cyclic peptide, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0." +2723923,Ammonium formate is the ammonium salt of formic acid. It has a role as a buffer. It derives from a formic acid. +24755589,"7alpha,24-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite." +5460999,"Erucate is a unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a docosenoate. It is a conjugate base of an erucic acid." +5284208,"5b-Cholestane-3a,7a,12a,23-tetrol is a 23-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5beta-cholestane." +54584472,"1-O-[4-O-(3-phenylpropyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(3-phenylpropyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +6998,Salicylaldehyde is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite. +135398105,1-carboxybiuret(1-) is an organic anion resulting from the deprotonation of the carbamic acid group of 1-carboxybiuret. It is a conjugate base of a 1-carboxybiuret. +10855600,N-isobutyrylglycine is an N-acylglycine in which the acyl group is specified as isobutryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isobutyrylglycinate. +6918832,"Quercetin 3-O-(2'',3''-digalloyl)-beta-D-galactopyranoside is a quercetin O-glycoside that consists of quercetin attached to a (2'',3''-digalloyl)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Euphorbia lunulata, it exhibits insulin-like activity. It has a role as a plant metabolite. It is a beta-D-galactoside, a gallate ester and a quercetin O-glycoside." +22982220,"C7-indocyanine cation is the cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion." +16114922,"Monodictyphenone is a member of the class of benzophenones in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups while the other is substituted at positions 2, 4, and 6 by hydroxy, methyl, and carboxy groups, respectively. First obtained from the fungal strain Monodictys putredinis, isolated from the inner tissue of a marine green alga, it was subsequently obtained from the fungus Aspergillus nidulans. It has a role as a metabolite. It is a member of benzophenones, a member of resorcinols, a monocarboxylic acid and a member of benzoic acids." +134160299,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence." +52952751,"1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a monosaccharide derivative, a pentacyclic triterpenoid, a beta-D-glucoside and a cyclic terpene ketone. It derives from a hydride of an oleanane." +72715842,"(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid is a HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a hydroxydocosahexaenoic acid and a homoallylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate." +439322,"Pantetheine is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a thiol and a member of pantetheines." +11953850,Catecholate(1-) is a phenolate anion that is the conjugate base of catechol. It has a role as a plant metabolite. It is a conjugate base of a catechol. It is a conjugate acid of a catecholate(2-). +71296195,"1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)." +188360,"L-cysteine 2-naphthylamide is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy group of L-cysteine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound and a human xenobiotic metabolite. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-cysteine derivative." +255267,"2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and a member of phenols." +102571754,L-glutamylglycine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide. +53359460,"2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an aromatic ketone, a member of catechols, a monohydroxybenzoic acid and a member of guaiacols." +11137,3-nitrophenol is a member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group. +53262304,Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +102515308,2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-amino-3-hydroxy-4-methylbenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP. +45266682,Cis-dodec-3-enoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a cis-dodec-3-enoyl-CoA. +25203801,Kanamycin C(4+) is an organic cation obtained by protonation of the primary amino groups of kanamycin C. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a kanamycin C. +1201549,"Benzatropine is tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic, an antidyskinesia agent, a muscarinic antagonist and a oneirogen." +135886641,"5'-GAGACCC-3' RNA fragment is an RNA fragment comprised of two guanosine, two adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-C-C-C." +68171,Hexacosan-1-ol is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane. +3310889,4-nitrophenylhydrazine is a member of the class of phenylhydrazines that is phenylhydrazine substituted at the 4-position by a nitro group. It has a role as a mutagen. It is a member of phenylhydrazines and a C-nitro compound. It derives from a phenylhydrazine. +92235,"Triazolealanine is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens is replaced by a 1,2,4-triazol-3-yl group. It is a member of triazoles and a non-proteinogenic alpha-amino acid." +86289237,1-palmitylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitylglycerone 3-phosphate. +20849056,"Pristanate is a methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a pristanic acid." +54841,"Atomoxetine is a secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has a role as an adrenergic uptake inhibitor, an antidepressant, a xenobiotic and an environmental contaminant. It is an aromatic ether, a secondary amino compound and a member of toluenes." +21126193,"6-acetamido-2-oxohexanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxohexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-acetamido-2-oxohexanoic acid." +24832661,"Hokbusine A is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane." +160419,"Succinate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-)." +19113,"Diuron-desmethyl is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas." +71311837,N-(4-coumaroyl)-L-homoserine lactone is an N-acyl-L-homoserine lactone having 4-coumaroyl as the acyl substituent. It has a role as a signalling molecule and a metabolite. +443212,"4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol is a 3beta-sterol and a Delta(14) steroid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane." +91859606,Beta-D-Xylp-(1->2)-beta-D-GlcpA is a glycosylglucopyranuronic acid that is beta-D-xylopyranose which is linked to beta-D-glucopyranuronic acid by a (1->2) glycosidic bond. It derives from a beta-D-xylose. +11508774,"Aspirin-triggered resolvin D6 is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid." +5004,"Quinalizarin is a tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor." +31347,"Sulfolane is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285℃) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has a role as a polar aprotic solvent. It is a sulfone and a member of tetrahydrothiophenes. It derives from a hydride of a tetrahydrothiophene." +560520,Methyl 4-nitrophenylalaninate is a phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine. +71657865,"Isofetamid is an aromatic amide obtained by formal condensation of the carboxy group of 3-methylthiophene-2-carboxylic acid with the amino group of 2-amino-1-(4-isopropoxy-2-methylphenyl)-2-methylpropan-1-one. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic ether, an aromatic amide, a member of thiophenes, an aromatic ketone and an amide fungicide." +5519,"N,N,N',N'-tetrakis(2-pyridylmethyl)ethylenediamine is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups. It has a role as a chelator and an apoptosis inducer. It is a member of pyridines, a tertiary amino compound and a N-substituted diamine. It derives from an ethylenediamine." +9828626,"9-cis-beta-carotene is a carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has a role as a biological pigment." +70697926,"Pisonolic acid is a pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a hydroxy carboxylic acid, a pentacyclic triterpenoid and a carboxylic ester. It derives from a gypsogenic acid. It derives from a hydride of an oleanane." +53318662,"Zhankuic acid C is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an 11-oxo steroid, a 7-oxo steroid, a steroid acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a monocarboxylic acid and a secondary alpha-hydroxy ketone." +5360515,"Naltrexone is an organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+)." +11813941,"Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of beta-D-mannose, beta-D-2-acetamido-2-deoxyglucose and alpha-D-2-acetamido-2-deoxyglucose residues joined by sequential (1->4)-linkages. It is an amino sugar and a trisaccharide derivative." +53356700,2-O-demethyl-beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose is a linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages. +12665,Piperidin-2-one is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam. +25246307,Gibberellin A14 aldehyde(1-) is a carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A14 aldehyde. It is a conjugate base of a gibberellin A14 aldehyde. +11990092,"Pro-Arg-Pro is a tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a L-proline and a L-arginine." +91828293,"Dihydroxy mycolic acid is a 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has a role as a bacterial metabolite. It is a mycolic acid, a 3-hydroxy fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dihydroxy mycolate." +439292,DTDP-4-dehydro-6-deoxy-alpha-D-glucose is a dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-). +24721014,"4-bromo-1-hydroxyanthraquinone-2-carboxylic acid is a 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position. It is an organobromine compound, a monocarboxylic acid and a monohydroxyanthraquinone." +16547,"2,4-diacetylphloroglucinol is a benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has a role as a bacterial metabolite and an antifungal agent. It is a diketone, an aromatic ketone, a methyl ketone and a benzenetriol. It derives from a phloroglucinol. It is a conjugate acid of a 2,4-diacetylphloroglucinol(1-)." +53239689,Alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). +129626648,"(13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid." +46197717,"Platencin A2 is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin." +11135653,Hexadecanoyl-AMP is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of hexadecanoic (palmitic) acid. It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl-AMP(1-). +44176395,3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a carboxylic ester. It derives from a succinic acid. It is a conjugate base of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid. +110202,Dodecyl palmitate is a palmitate ester resulting from the formal condensation of palmitic acid with dodecan-1-ol. It is A wax ester synthesised by retinal pigment epithelial membranes. It has a role as a metabolite. It is a wax ester and a hexadecanoate ester. It derives from a dodecan-1-ol. +9875999,"Diperamycin is a 19-membered cyclodepsipeptide that is a hexadepsipeptide isolated from the fermentation broth of Streptomyces griseoaurantiacus MK393-AF2 and exhibits potent inhibitory activity against various Gram-positive bacteria including Enterococcus seriolicida and methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent." +7902,"N,N-dimethylethanolamine is a tertiary amine that is ethanolamine having two N-methyl substituents. It has a role as a curing agent and a radical scavenger. It is a tertiary amine and a member of ethanolamines." +169148,"N(omega),N'(omega)-dimethyl-L-arginine is a L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a dimethylarginine. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine zwitterion." +53493852,"Herdmanine B is a N-acyl-D-amino acid, a D-arginine derivative, a member of guanidines, a heteroarenecarboxylate ester and a member of indoles. It has a role as a metabolite." +7650931,"N-[4-(indol-3-yl)butanoyl]-L-cysteine is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a N-acyl-L-alpha-amino acid, a secondary carboxamide, a thiol and a member of indoles. It is a conjugate acid of a N-[4-(indol-3-yl)butanoyl]-L-cysteinate." +54740344,3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as octaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid. +86289645,1-oleoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-). +5464170,"Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone." +86278052,"(13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine is a quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. It derives from a (13S,14R)-1,13-dihydroxy-N-methylcanadine." +83845,"13-dihydrodaunorubicin is an aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an anthracycline, an aminoglycoside antibiotic, a monosaccharide derivative, a deoxy hexoside and a member of p-quinones. It is a conjugate base of a 13-dihydrodaunorubicin(1+). It derives from a hydride of a tetracene." +53477791,O-tetradecanoyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human metabolite. It is an O-tetradecanoylcarnitine and a saturated fatty acyl-L-carnitine. +8705,5-methyl-1H-benzotriazole is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant. +132472344,(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a trimer of (3R)-hydroxybutanoate; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. +46235675,"2-hydroxygondoic acid is a 2-hydroxy fatty acid that is (11Z)-icos-11-enoic acid which carries a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an (11Z)-icos-11-enoic acid. It is a conjugate acid of a 2-hydroxygondoate." +65543,"6beta-hydroxytestosterone is a 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a 6beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a testosterone." +3855171,"2,4-dinitrobenzenesulfonate is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is a C-nitro compound and an arenesulfonate oxoanion. It is a conjugate base of a 2,4-dinitrobenzenesulfonic acid." +91666366,"(R)-ethylmalonyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (R)-ethylmalonyl-CoA." +5281221,"Bracteatin is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has a role as a metabolite. It is a member of phenols and a member of 1-benzofurans." +101921807,9-(beta-D-glucosyl)-cis-zeatin is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine. +71728415,"Isovitexin 7-O-[isoferuloyl]-glucoside is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by an isoferuloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a cinnamate ester and a C-glycosyl compound. It derives from an isovitexin and an isoferulic acid." +70678628,Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S is an amino trisaccharide that consists of 6-sulfated N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate. +6971067,(R)-N-methylcoclaurinium is the conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (R)-N-methylcoclaurine. +21903536,Ethylammonium formate is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It contains a formate and an ethylaminium. +138911134,Myricetin 3-O-beta-D-glucopyranoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-beta-D-glucopyranoside. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-beta-D-glucopyranoside. +72551551,"(2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA." +91855070,Beta-D-GlcpNAc-(1->2)-beta-D-Manp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine. +3783514,4-methoxybenzoate is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It derives from a benzoate. It is a conjugate base of a 4-methoxybenzoic acid. +4329331,Dodecyl sulfate is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate. +6932257,"2,4,6-trimethylbenzoate is a trimethylbenzoate in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoate. It is a conjugate base of a 2,4,6-trimethylbenzoic acid." +91845611,Beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp is an amino trisaccharide consisting of a 2-acetamido-beta-D-mannopyranose residue and two alpha-D-glucopyranose residues joined together in sequence by (1->4)-glycosidic bonds. +4261,"Entinostat is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It derives from a 1,2-phenylenediamine." +86291593,"Dasabuvir sodium hydrate is a hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir sodium." +23672302,Sodium dibunate is the sodium salt of dibunic acid. It is used as a cough suppressant. It has a role as an antitussive. It is an organic sodium salt and an organosulfonate salt. It contains a dibunate. +77983,(R)-methylsuccinic acid is a 2-methylbutanedioic acid in which the methyl group at position 2 has R-configuration. It is an enantiomer of a (S)-methylsuccinic acid. +41540,"2,3,6-trichlorobiphenyl is a trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group. It is a trichlorobiphenyl and a trichlorobenzene." +443295,"N-formyl-L-methionyl-L-leucyl-L-phenylalanine is a tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor." +57339238,EDTA disodium salt (anhydrous) is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-). +656486,"Topaquinone is a non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is a non-proteinogenic alpha-amino acid and a member of monohydroxy-1,4-benzoquinones. It is a tautomer of a topaquinone zwitterion." +4823,"Pimobendan is a pyridazinone and a member of benzimidazoles. It has a role as a cardiotonic drug, a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor." +19379894,Geranyl diphosphate(3-) is trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a geranyl diphosphate. +5282920,21-hydroxyhenicosanoic acid is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 21-hydroxyhenicosanoate. +521106,IPA-3 is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of naphthols. +122391255,Amoxicilloate is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid. +22796709,Prostaglandin A1(1-) is conjugate base of prostaglandin A1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin A1. +23664011,Sodium glycochenodeoxycholate is a bile acid salt that is the sodium salt of glycochenodeoxycholic acid. It has a role as a human metabolite. It is an organic sodium salt and a bile acid salt. It contains a glycochenodeoxycholate. +40838,2-amino-2-phenylacetonitrile is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a nitrile and a primary amino compound. It derives from a phenylacetonitrile. +11761,"2,3-dinitrotoluene is a dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has a role as an explosive." +86289342,1-decanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-capryl-sn-glycero-3-phosphate. It is a conjugate base of a 1-decanoyl-sn-glycero-3-phosphate. +70697735,"(-)-epicatechin-5-gallate is a gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3.4.22.52). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and a plant metabolite. It is a catechin and a gallate ester. It derives from a (-)-epicatechin." +11892,"2,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate." +70698170,"Hernancorizin is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone." +52921576,(S)-carnitinyl-CoA betaine is a 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl. It is a 3-hydroxy fatty acyl-CoA and an ammonium betaine. It is a conjugate acid of a (S)-carnitinyl-CoA(3-). +61275,"Nerol oxide is a member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has a role as a plant metabolite, a flavouring agent and an animal metabolite. It is a member of pyrans, an olefinic compound and a monoterpenoid. It derives from a nerol." +5284650,Stilben-4-ol is a phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified. It derives from a hydride of a stilbene. +86583398,"2-epi-5-epi-valiolone 7-phosphate is a member of the class of cyclitols that is 2-epi-5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is a phosphate monoester, a cyclitol and an alicyclic ketone. It derives from a 2-epi-5-epi-valiolone. It is a conjugate acid of a 2-epi-5-epi-valiolone 7-phosphate(2-)." +11854202,"DP-987 is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. It is a member of pyrazoles, a member of isoquinolines, a non-proteinogenic L-alpha-amino acid, a dichlorobenzene and a member of phenylureas." +6953,"1-chloro-2,4,6-trinitrobenzene is the C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive, a hapten and an allergen. It is a C-nitro compound and a member of monochlorobenzenes." +5321980,"Toralactone is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It derives from a nor-toralactone." +71728360,"Thr-Ala-Asp is a tripeptide composed of L-threonine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-aspartic acid." +24939147,Ainsliadimer A is a sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a spiro compound and a sesquiterpene lactone. +6857683,"Abrusoside A is a triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a steroid lactone, a triterpenoid saponin and a pentacyclic triterpenoid." +91866112,"5'-GsCsAsGsTsCsTsAsTsTsAsCsTsGsTsGsCsGsAsGsA-3' is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, four deoxycytidine, five deoxyadenosine and six thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-A-G-T-C-T-A-T-T-A-C-T-G-T-G-C-G-A-G-A. It has a role as an antigen and an antisense oligonucleotide." +54758648,3-(methylthio)propanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid. It derives from a 3-(methylthio)propionic acid. It is a conjugate acid of a 3-(methylthio)propanoyl-CoA(4-). +6986,P-menthan-3-one is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component. +126843449,"Beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAcOCH2CH2N3 is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has a role as an antigen. It is a beta-D-glucoside, an azide and a tetrasaccharide derivative." +91828217,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide. +439377,N-methyl-L-glutamic acid is a N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has a role as a bacterial xenobiotic metabolite. It is a N-methyl-L-alpha-amino acid and a methyl-L-glutamic acid. It is a conjugate acid of a N-methyl-L-glutamate(1-). +11153672,"Cudratricusxanthone A is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 3, 6 and 8, an isoprenyl group at position 1 and a 2-methylbut-3-en-2-yl group at position 5. It is isolated from the root barks of Cudrania tricuspidata and exhibits cytotoxicity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an anti-inflammatory agent. It is a member of xanthones and a polyphenol." +10468127,"Nardoperoxide is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7R,8R stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an organic peroxide, a member of azulenes, an enone, a secondary alcohol and a sesquiterpenoid." +13811,Isodesmosine is a pyridinium ion obtained by formal condensation of four molecules of lysine. It has a role as a biomarker. It is a pyridinium ion and a lysine derivative. +168145,"[des-Phe(8), des-Arg(9)]-bradykinin is a seven-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, and Pro residues joined in sequence by peptide bonds. It is a metabolite of bradykinin lacking the Phe residue at position 8 and the Arg residue at position 9. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a [des-Phe(8), des-Arg(9)]-bradykinin(1+)." +748627,"N-(4-methylphenyl)-2-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (4-methylphenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of toluenes and a substituted aniline." +42608343,"Sphinga-4E,14Z-dienine is a sphingoid that is sphingosine having an additional cis-double bond at position 14. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,14Z-dienine(1+)." +70679032,(4-coumaroyl)acetyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a (4-coumaroyl)acetyl-CoA. +52951514,"Pierreione B is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent." +123596,"Imatinib methanesulfonate is a methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, an apoptosis inducer, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains an imatinib." +46173172,1-palmitoyl-sn-glycerol 3-phosphate(2-) is dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a 1-palmitoylglycerol 3-phosphate(2-) and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-palmitoyl-sn-glycerol 3-phosphate. +70679002,"15-methylhexadecasphing-4-enine(1+) is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphing-4-enine." +70788953,"3-oxopristanic acid is a 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3. It is a long-chain fatty acid, a methyl-branched fatty acid and a 3-oxo fatty acid." +2682,Hexadecan-1-ol is a long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has a role as a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0. +221110,4-{bis[4-(dimethylamino)phenyl]methyl}phenol is a tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. It is a member of phenols and a tertiary amino compound. It derives from a hydride of a triphenylmethane. +91826528,ENPVVHFFKNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope. It has a role as an epitope. +122391297,Norbelladine(1+) is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norbelladine. +21575482,"(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a primary alcohol and a secondary alcohol." +440223,"2-(hydroxymethyl)-4-oxobutanoic acid is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid which is substituted by a hydroxymethyl group at position 2. It is a 4-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and an alpha-CH2-containing aldehyde. It derives from a butyric acid. It is a conjugate acid of a 2-(hydroxymethyl)-4-oxobutanoate." +91853262,"Alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a glucotetrose consisting of alpha-D-glucopyranosyl, beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by three (1->4) glycosidic linkages. It derives from a beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp." +130935,"TAN-931 is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 3, a hydroxy group at position 5 and a 2,6-dihydroxybenzoyl group at position 4. Isolated from Penicillium purpurogenum, it exhibits antiviral activity. It has a role as an antiviral agent, an EC 1.14.14.14 (aromatase) inhibitor and a Penicillium metabolite. It is a member of benzoic acids, a member of benzaldehydes, a member of resorcinols and a member of benzophenones." +42607891,"Isohemiphloin is a C-glycosyl compound that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +70679104,N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +6323491,"Radicicol is an antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia and Chaetomium chiversii that inhibits protein tyrosine kinase and heat shock protein 90 (Hsp90). It has a role as a tyrosine kinase inhibitor, an antifungal agent and a metabolite. It is a macrolide antibiotic, an epoxide, an enone, a cyclic ketone, a member of phenols and a member of monochlorobenzenes." +136948128,Actinorhodin(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin. +387316,Taurochenodeoxycholic acid is a bile acid taurine conjugate of chenodeoxycholic acid. It has a role as a mouse metabolite and a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a taurochenodeoxycholate. +19980657,"2,2'-disulfoazobenzene is azobenzene substituted at C-2 of each phenyl group by a sulfo group. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a 2,2'-disulfonatoazobenzene." +53239779,Alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). +53448615,Argemonine(1+) is an organic cation obtained by protonation of the amino function of argemonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of an argemonine. +71668399,"1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate." +135398623,GDP-4-dehydro-beta-L-fucose is a GDP-4-dehydro-L-fucose in which the anomeric centre of the fucose portion has beta-configuration. An intermediate formed during the de novo synthesis of GDP-L-fucose. It has a role as a mammalian metabolite. +122391316,"(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate." +25245603,Leukotriene C4(2-) is the leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group. It has a role as a human metabolite. It is a peptide anion and a leukotriene anion. It is a conjugate base of a leukotriene C4. +126456464,"7-HETE(1-) is a HETE anion that is the conjugate base of 7-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 7-HETE." +7852,Propylamine is a member of the class of alkylamines that is propane substituted by an amino group at C-1. It is a conjugate base of a propan-1-aminium. +9927652,"NK372135C is a dinitrile that is butanedinitrile substituted by 3-hydroxy-4-methoxybenzylidene and 4-methoxybenzyl groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is a dinitrile and a member of guaiacols." +91825671,"(5Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11E)-octadecadienoic acid. It is a conjugate acid of a (5Z,11E)-octadecadienoyl-CoA(4-)." +135510643,GDP-D-mannuronate is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is a conjugate base of a GDP-D-mannuronic acid. +11247,Thallium(I) acetate is an acetate salt comprising equal numbers of acetate and thallium ions. It has a role as a neurotoxin and an apoptosis inducer. It is a thallium molecular entity and an acetate salt. It contains a thallium(1+). +70678810,"Alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an oligosaccharide derivative that is an undecasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide." +70679203,N-(2-hydroxyicosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +10268,3-furoic acid is a furoic acid carrying the carboxy group at position 3. It has a role as a human metabolite. It is a conjugate acid of a 3-furoate. +1054,"Pyridoxine is a hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a monohydroxypyridine, a vitamin B6, a member of methylpyridines and a hydroxymethylpyridine." +60877,"Emtricitabine is an organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidone, an organofluorine compound, a monothioacetal and a nucleoside analogue." +135476778,"4a-hydroxytetrahydrobiopterin is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a hemiaminal. It derives from a 5,6,7,8-tetrahydrobiopterin." +53262780,"Candidachalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a member of chalcones, a member of resorcinols, a tertiary alcohol and a monomethoxybenzene. It derives from a trans-chalcone." +11786639,"3-(Z)-caffeoyllupeol is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxylic group of cis-caffeic acid with the hydroxy group of lupeol (the 3beta stereoisomer). It is isolated from the fruits of Bruguiera parviflora and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cinnamate ester, a member of catechols and a pentacyclic triterpenoid. It derives from a cis-caffeic acid and a lupeol. It derives from a hydride of a lupane." +13770,Cyproheptadine hydrochloride (anhydrous) is the hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. It contains a cyproheptadine. +92136160,"(2E)-tricosenoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-tricosenoic acid. It is an alk-2-enoyl-CoA, a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E)-tricosenoyl-CoA(4-)." +5284512,"3'''-O-acetyldigitoxin is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an anti-arrhythmia drug, a cardiotonic drug and an enzyme inhibitor. It derives from a digitoxin." +56842347,"Oleuropein aglycone is a secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a neuroprotective agent, a TRPA1 channel agonist, a mTOR inhibitor, an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a methyl ester, a diester, a member of catechols, a member of pyrans, a lactol and a secoiridoid. It derives from an oleuropein." +60158906,"Globosuxanthone C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy group at positions 1 and 8 and a methoxy group at position 2. It has been isolated from Chaetomium globosum.( Compound class : xanthenone) It has a role as a Chaetomium metabolite. It is a polyphenol, an aromatic ether and a member of xanthones." +73481,"Fangchinoline is a bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as an antineoplastic agent, an anti-inflammatory agent, an antioxidant, an anti-HIV-1 agent, a neuroprotective agent and a plant metabolite. It is a macrocycle, a bisbenzylisoquinoline alkaloid and an aromatic ether." +56927700,"Sodium green is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It has a role as a fluorochrome." +11218563,"5-hydroxyzerumbone is a sesquiterpenoid that is zerumbone substituted by a hydroxy group at position 5. Isolated from the rhizomes Zingiber zerumbet, it has been found to inhibit lipopolysaccharide-induced nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a cyclic ketone, a sesquiterpenoid and a secondary alcohol. It derives from a zerumbone. It derives from a hydride of a humulane." +6993184,N-isopropyl-L-glutamine is a N(5)-alkylglutamine where the alkyl group is isopropyl. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine zwitterion. +944,Nitric acid is a nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms. It has a role as a protic solvent and a reagent. It is a conjugate acid of a nitrate. +11308890,"1,3-dipalmitoyl-2-oleoylglycerol is a triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. It derives from an oleic acid and a hexadecanoic acid." +11660820,"2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycerol is a monoacylglycerol 20:5 in which the acyl group specified at position 2 is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid." +86289567,"2-deoxy-alpha-L-fucosylaclacinomycin S is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an aminoglycoside, an anthracycline, a trisaccharide derivative, a member of phenols, a polyketide, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion." +60726,"Bromfenac is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of benzophenones, a substituted aniline, an aromatic amino acid and an organobromine compound. It derives from an amfenac. It is a conjugate acid of a bromfenac(1-)." +23978,Copper atom is a copper group element atom and a metal allergen. It has a role as a micronutrient and an Escherichia coli metabolite. +11659465,"(+)-pentacycloanammoxic acid is a carbocyclic fatty acid consisting of octanoic acid which is terminally substituted by five fused cyclobutane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria. It is a ladderane, a carbocyclic fatty acid and a saturated fatty acid. It derives from an octanoic acid." +73563,"2-amino-2-deoxy-D-gluconic acid is hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid zwitterion." +64993,"1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a primary alcohol. It derives from a thymine." +6450808,"Deoxyhumulone is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It has a role as a plant metabolite." +22842098,"2-hydroxytestosterone is an androstanoid that is testosterone substituted at C2 by a hydroxy group with undefined stereochemistry. It is an androstanoid, a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 2-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone." +449459,"Afimoxifene is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as an antineoplastic agent, an estrogen receptor antagonist and a metabolite. It is a tertiary amino compound and a member of phenols. It derives from a tamoxifen." +52937780,"Jasplakinolide R1 is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a member of indoles and an organobromine compound." +5460071,N-acetylanthranilate is an amidobenzoate consisting of anthranilate carrying an N-acetyl group. It derives from an anthranilate. It is a conjugate base of a N-acetylanthranilic acid. +91826547,Amorolfine(1+) is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate base of an amorolfine. +14210,"Omethoate is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-methyl-2-sulfanylacetamide." +16723323,"Elongatol A is a sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a sesquiterpenoid, a cyclic ether, a diol and an organic heterotricyclic compound." +6857484,"Cyclobutane-1,1-dicarboxylate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of a cyclobutane-1,1-dicarboxylate(2-)." +53477595,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-O(CH2)2S(CH2)2CONH2 is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a trisaccharide derivative and a member of acetamides." +6279,"Medroxyprogesterone acetate is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has a role as a progestin, an androgen, a female contraceptive drug, a synthetic oral contraceptive, an adjuvant, an inhibitor, an antioxidant and an antineoplastic agent. It is a steroid ester, an acetate ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a corticosteroid. It derives from a medroxyprogesterone." +24779476,"1-arachidonoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:4 in which the acyl group at position 1 is (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonoyl) and the hydroxy group at position 2 is unsubstituted. It has a role as a mouse metabolite. It derives from an arachidonic acid." +136041717,"Streptothricin F acid (pH 7.3) is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid." +15558638,"Bioallethrin is a partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches." +72301,"Tetrahydropalmatine is a berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine. It has a role as an adrenergic agent, a non-narcotic analgesic and a dopaminergic antagonist. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a palmatine." +5281515,"(-)-beta-caryophyllene is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves. It has a role as a non-steroidal anti-inflammatory drug, a fragrance, a metabolite and an insect attractant. It is an enantiomer of a (+)-beta-caryophyllene." +5283066,"16,16-dimethylprostaglandin E2 is a prostanoid that is prostaglandin E2 in which both of the hydrogens at position 16 have been replaced by methyl groups. A synthetic analogue of prostaglandin E2, it is a potent inhibitor of pancreatic function and growth of experimental tumors. It also protects the gastric mucosa, prevents ulceration, and promotes the healing of peptic ulcers. It has a role as a radiation protective agent, an anti-ulcer drug and a gastrointestinal drug. It is a prostanoid, a monocarboxylic acid, a secondary allylic alcohol and a member of cyclopentanones." +5147705,EDTA(3-) is the tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an EDTA(2-). +16760394,"Z-DEVD-FMK is a tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has a role as an apoptosis inhibitor, an EC 3.4.22.56 (caspase-3) inhibitor and a neuroprotective agent." +11040,Methyl 2-hydroxypropionate is a lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has a role as a metabolite. It is a lactate ester and a methyl ester. +91828301,"(3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-) is a 3-hydroxy fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA." +53480932,"2-[(11Z,14Z)-icosadienoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11Z,14Z)-icosadienoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:2. It derives from an (11Z,14Z)-icosadienoic acid." +53375327,"9beta-pimara-7,15-diene-3beta-ol is a pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a pimarane diterpenoid and a secondary alcohol. It derives from a hydride of a 9beta-pimara-7,15-diene." +207889,2'-deamino-2'-hydroxyneamine is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxyneamine(3+). +5481948,"Semilicoisoflavone B is a member of the class of 7-hydroxyisoflavones that is 2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor." +70678768,"2,5-dihydroxy-3-methanesulfinylbenzyl alcohol is a benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has a role as a metabolite and an antibacterial agent. It is a sulfoxide, a member of benzyl alcohols and a member of hydroquinones." +118987349,D-erythrulose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythrulose 1-phosphate. It is an enantiomer of a L-erythrulose 1-phosphate(2-). +71158,"Acamprosate is an organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3. It has a role as a neurotransmitter agent, an environmental contaminant and a xenobiotic. It is an organosulfonic acid and a member of acetamides." +11600642,"(2R)-3-(3,4-dihydroxyphenyl)lactic acid is a (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-(3,4-dihydroxyphenyl)lactic acid. It is a conjugate acid of a (2R)-3-(3,4-dihydroxyphenyl)lactate." +119058152,"5,10-dihydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5,10-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 5,10-dihydrophenazine-1,6-dicarboxylic acid." +174174,"Atropine is a racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has a role as a muscarinic antagonist, an anaesthesia adjuvant, an anti-arrhythmia drug, a mydriatic agent, a parasympatholytic, a bronchodilator agent, a plant metabolite, an antidote to sarin poisoning and a oneirogen. It contains a (S)-atropine and a (R)-atropine." +11417464,"3,3',4',5'-tetramethylmyricetin is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 3', 4' and 5' are replaced by methoxy groups. It is isolated from Bridelia ferruginea, a subtropical medicinal plant widely used in traditional African medicine. It has a role as a plant metabolite. It is a tetramethoxyflavone, a dihydroxyflavone and a member of 3'-methoxyflavones. It derives from a myricetin." +45479648,3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-) is tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA. +5283173,"9-HPETE is a HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of a 9-HPETE(1-)." +56833753,"(16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-Dglucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a member of furans." +29918871,"Monacolin J carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin J acid." +13909285,"2-(5-butylthiophen-2-yl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-one is a pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 5-butyl-2-thienyl group. It is a pyrazoloquinoline and a member of thiophenes." +443159,"(+)-menthone is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is an enantiomer of a (-)-menthone." +26042,"Titanium dioxide is a titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has a role as a food colouring." +10001991,"(25S)-cholestenoic acid is a cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a steroid acid, a cholestanoid, a 3beta-sterol, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25S)-cholestenoate." +450272,"Alpha-hydroxyhippuric acid is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has a role as a human urinary metabolite. It is a N-acyl-amino acid, a secondary carboxamide and a N-acyl hemiaminal. It derives from a N-benzoylglycine." +264,Butyric acid is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate. +339,"(2-aminoethyl)phosphonic acid is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a (2-aminoethyl)phosphonic acid zwitterion." +70679063,N-pentacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +47936,"Forskolin is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone." +132282462,"Oscr#26(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#26, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#26." +9898279,"Ginsenoside Rb1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is ginsenoside Rd in which the beta-D-glucopyranoside group at position 20 is replaced by a beta-D-glucopyranosyl-beta-D-glucopyranoside group. It has a role as a neuroprotective agent, an anti-obesity agent, an anti-inflammatory drug, an apoptosis inhibitor, a radical scavenger and a plant metabolite. It is a ginsenoside, a glycoside and a tetracyclic triterpenoid. It derives from a ginsenoside Rd." +637851,(-)-ent-copalol is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (+)-copalol. +40424359,L-6'-bromotryptophan zwitterion is the L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3. It is a L-alpha-amino acid zwitterion and an aromatic L-alpha-amino acid zwitterion. It is a tautomer of a L-6'-bromotryptophan. +24796780,Nonylsulfamate is an organic sulfamate oxoanion that is the conjugate base of nonylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a nonylsulfamic acid. +56927909,"(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)." +5284537,"Cyproterone is a 20-oxo steroid, a 17alpha-hydroxy steroid, a chlorinated steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an androgen antagonist. It derives from a hydride of a pregnane." +135885210,DY-701(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome. +135413505,"Olsalazine sodium is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical It has a role as a non-steroidal anti-inflammatory drug and a prodrug. It contains an olsalazine(2-)." +71627191,"(11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA." +44151232,"(15Z,18Z,21Z,24Z)-triacontatetraenoic acid is a very long-chain omega-6 fatty acid that is triacontanoic acid having four double bonds located at positions 15, 18, 21 and 24 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoate." +9576416,Neoglucobrassicin is an indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a neoglucobrassicin(1-). +29410661,Alvocidib(1+) is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib. +19068805,Ethyl hydrogen phosphate(1-) is an organophosphate oxoanion that is the conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of an ethyl dihydrogen phosphate. It is a conjugate acid of an ethyl phosphate(2-). +4164,Metiazinic acid is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It derives from a 10H-phenothiazine. +5941884,"Mesobilirubin IXalpha is a biladiene that is a homologue of bilirubin IXalpha (vinyl groups reduced to ethyl), a natural product of heme catabolism and the primary pigment of bile acid." +5280492,"Leukotriene B4 is a leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a leukotriene B4(1-)." +76508,Ethyl L-methioninate is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with ethanol. It has a role as a potassium channel blocker. It is an alpha-amino acid ester and a L-methionine derivative. +86289263,"Trans-2-pentadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-pentadecenoyl-CoA(4-)." +57339264,"3-ammonio-2,3-dideoxy-scyllo-inosose(1+) is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-amino-2,3-dideoxy-scyllo-inosose." +10141,"Naphthazarin is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent and an apoptosis inducer." +10234210,Succinyl-Leu-Leu-Val-Tyr-7-amino-4-methylcoumarin is a tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has a role as a fluorochrome. It is a tetrapeptide and a member of 7-aminocoumarins. +25253315,"Leu-Thr-Ser is a tripeptide composed of L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-serine." +14989,"Aloin B is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols." +25200552,Gibberellin A17(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A17. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A17. +118797953,N-pentacosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d42:1). It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid. +52924937,"1-tetradecanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as tetradecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a tetradecanoic acid and a docosanoic acid." +46878481,Ile(5)-angiotensin II (1-7) dizwitterion is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is a tautomer of an Ile(5)-angiotensin II (1-7). +643960,"1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-)." +8447,"Dibenzothiazol-2-yl disulfide is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has a role as an allergen. It is an organic disulfide and a member of benzothiazoles. It derives from a 1,3-benzothiazole-2-thiol." +12717,"Hadacidin is a monocarboxylic acid that is N-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of Penicillium frequentans. It has a role as a teratogenic agent, an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a monocarboxylic acid, a N-hydroxy-alpha-amino-acid and an aldehyde." +8038,Isobutyl acetate is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an isobutanol. +17947,"Methyl 2,5-dichlorobenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has a role as a plant growth regulator and an antifungal agrochemical. It is a methyl ester and a dichlorobenzene. It derives from a 2,5-dichlorobenzoic acid." +91850649,Beta-D-Glcp-(1->4)-beta-D-Xylp is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose. +9931182,"Pravastatin lactone is a delta-lactone, a fatty acid ester, a member of hexahydronaphthalenes and a polyketide. It derives from a mevastatin and a (S)-2-methylbutyric acid." +90658462,N-hydroxy-L-dihomomethionine is an N-hydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxydihomomethionine. It is a conjugate acid of a N-hydroxy-L-dihomomethioninate. +135857541,GDP-6-deoxy-alpha-D-altrose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-altrose; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-altrose. +688575,"L-serine 2-naphthylamide is an L-serine derivative that is the amide obtained by formal condensation of the carboxy group of L-serine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-serine derivative." +66509130,D-glucose-(13)C6 is a D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound. +669,"2-hydroxy-3-oxobutyl phosphate is an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite." +16248,"Methiocarb is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide, an agrochemical, an avicide, a xenobiotic, an environmental contaminant and an insecticide. It is a carbamate ester and an aryl sulfide. It derives from a methylcarbamic acid and a 3,5-dimethyl-4-(methylsulfanyl)phenol." +68841,"O-phospho-L-serine is the L-enantiomer of O-phosphoserine. It has a role as an EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, an EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor and a mouse metabolite. It is a conjugate acid of an O-phosphonato-L-serine(2-). It is an enantiomer of an O-phospho-D-serine." +132526302,"Hydropyrenol is a tetracyclic diterpenoid, isolated from Streptomyces avermitilis host carrying the sclav_p0765 gene. It is a carbopolycyclic compound, a tertiary alcohol and a tetracyclic diterpenoid." +4129546,"Clopidogrel carboxylic acid is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a thienopyridine, a monocarboxylic acid and a tertiary amino compound." +21676223,"Lespedezol D1 is a member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. It is a member of pterocarpans, an organic heterotetracyclic compound and an aromatic ether. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan." +76617,Cardol is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor. +65907,"Nemorubicin is a member of morpholines, an anthracycline antibiotic, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin." +12544,"Glycochenodeoxycholic acid is a bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has a role as a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a glycochenodeoxycholate." +41384,"Carbosulfan is a member of 1-benzofurans and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an agrochemical and a nematicide." +9548791,Hydrogen dimolybdate is a monovalent inorganic anion that consists of dimolybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a dimolybdic acid. It is a conjugate acid of a dimolybdate(2-). +441281,"Dimenhydrinate is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has a role as a H1-receptor antagonist and an antiemetic. It contains a diphenhydramine and an 8-chlorotheophylline(1-)." +442157,"Alamarine is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and 1-hydroxyethyl substituents at positions 2, 3 and 12. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an alkaloid, an aromatic ether, a secondary alcohol and a member of phenols." +126456469,"(4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a secondary allylic alcohol, a dihydroxydocosahexaenoic acid and an omega-hydroxy fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid." +70678800,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc6S is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->4) to a 6-sulfated N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate. +86289695,Ascr#24 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#24(1-). +71768084,"Phenyl 5-phosphono-alpha-D-ribofuranoside is a ribose derivative that is the 5-phospho derivative of phenyl alpha-D-ribofuranoside. It is a ribose monophosphate, a pentoside and a ribose derivative. It derives from an alpha-D-ribose." +385,"Pimelic acid is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a conjugate acid of a pimelate and a pimelate(1-)." +1548970,(R)-fluoxetine is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine. +71581134,1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a lysophosphatidylinositol 18:0(1-) that is a 1-acyl-sn-glycero-3-phospho-D-myo-inositol which has octadecanoyl as the acyl group and a free hydroxy group at position 2 of the glycerol moiety. It is a lysophosphatidylinositol 18:0(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol. +6540478,"Norgestimate is a steroid ester, a ketoxime and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive." +56927714,"Raucaffrinoline is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan." +53239759,"Gly-Ala(thiazol-4-yl)-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +23421198,D-glucopyranose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a D-glucopyranose 1-phosphate. +146170896,"Phenguignardate is a monocarboxylic acid anion that is the conjugate base of phenguignardic acid, obtained from the derotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a phenguignardic acid." +36462,"Etoposide is a beta-D-glucoside, a furonaphthodioxole and an organic heterotetracyclic compound. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It derives from a podophyllotoxin and a 4'-demethylepipodophyllotoxin." +10237737,"Glu-Ala-Trp is a tripeptide composed of L-glutamic acid, L-alanine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamic acid and a L-tryptophan." +54675866,"3,4-dihydroxybenzoate is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It derives from a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid." +139291713,Solasodine 3-beta-D-glucoside(1+) is major species at pH 7.3. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a hydride of a solasodine(1+). +49852337,(E)-4-(trimethylammonio)but-2-enoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid. It derives from a coenzyme A and an (E)-4-(trimethylammonio)but-2-enoic acid. It is a conjugate acid of an (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-). +132274135,2-[(9Z)-12-hydroxyoctadec-9-enoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z)-12-hydroxyoctadec-9-enoyl. It is a 2-acyl-sn-glycero-3-phosphocholine and a ricinoleoyl-sn-glycero-3-phosphocholine. It derives from a (9Z)-12-hydroxyoctadec-9-enoic acid. +86289560,1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-) is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine. +91753,Pyriproxyfen is an aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position. It has a role as a juvenile hormone mimic. It is an aromatic ether and a member of pyridines. It derives from a 4-phenoxyphenol. +10197601,Oxygen-17 atom is the stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen. +21680724,Cephapirin(1-) is the anion of cephapirin obtained by removal of a proton form the carboxylic acid group. It is a conjugate base of a cephapirin. +86290036,"Chrysopine is a spiroketal and delta-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a spiroketal, a carboxamide, a delta-lactone, a triol, a secondary amino compound and an amino acid opine. It derives from a L-glutamine and a D-fructopyranose." +46878595,"Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is a linear amino pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide." +44468216,"GS-441524 is a C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has a role as a drug metabolite, an antiviral agent and an anticoronaviral agent. It is a pyrrolotriazine, a nitrile, a C-nucleoside and an aromatic amine." +439742,"3-cyano-L-alanine is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion." +168871,Dihydroergocornine is ergocornine in which a single bond replaces the double bond between positions 9 and 10. It derives from an ergocornine. It derives from a hydride of an ergotaman. +21629954,"Ajugamarin H1 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, a diterpene lactone, an acetate ester and a spiro-epoxide." +266,Butanoyl dihydrogen phosphate is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of a butanoyl phosphate(2-). +15979,Pristane is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane. +440583,(S)-stylopine is a berberine alkaloid isolated from the plants of the family papaveraceae. It has a role as a plant metabolite. It is an organic heterohexacyclic compound and a berberine alkaloid. +94275,"Delta-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound." +136234288,"Tetrasulfocyanine acid is a arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a member of indoles, an arenesulfonic acid and an iminium betaine. It is a conjugate acid of a tetrasulfocyanine(3-)." +6113,"Ethyl methanesulfonate is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent, a genotoxin, a mutagen and a teratogenic agent." +16496,4-chlorocatechol is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorocatechol. +90658542,"Sesquisabinene B is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a plant metabolite." +92136110,"N-[(Z)-dodec-2-enoyl]pyrrolidine is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of pyrrolidine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a pyrrolidine." +7371,Benzenesulfonic acid is the simplest member of the class of a benzenesulfonic acids that consists of a benzene carrying a single sulfo group. It is a conjugate acid of a benzenesulfonate. +42627601,"1,2-dioleoyl-3-stearoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as stearoyl. It derives from an oleic acid and an octadecanoic acid." +46173475,(S)-2-ureidoglycine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine. It is a tautomer of a (S)-2-ureidoglycine. +53480467,"1-meadoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:3 in which the acyl group at position 1 is (5Z,8Z,11Z)-icosatrienoyl (meadoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine 20:3 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid." +66793,4-methoxy-2-nitroaniline is a substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group. It is a member of 3-nitroanisoles and a substituted aniline. +132282526,"(7S,14S)-bis(hydroperoxy)-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +16752671,4-diphospho-1D-myo-inositol pentakisphosphate is a 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol. +91859555,Beta-D-Galp-(1->9)-Neup5Ac is a member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. It is a member of neuraminic acids and a beta-D-galactoside. It derives from a N-acetylneuraminic acid. +25201324,Triacetate lactone oxoanion is conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a triacetate lactone. +44141864,"(S)-iclaprim is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has S configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (R)-iclaprim." +70679213,N-tetracosanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a sphingomyelin 41:1 and a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid. +90659892,Nogalonate(2-) is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a nogalonic acid. +23670523,Sodium arsanilate is an organoarsonic acid salt and an organic sodium salt. It has a role as an antisyphilitic drug. It contains an arsanilate(1-). +91861827,Alpha-D-Manp-(1->3)-beta-D-Manp is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. +86583419,Alpha-D-ribose 5-triphosphate(4-) is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from alpha-D-ribose 1-triphosphate; it is the major species at pH 7.3. It is a conjugate base of an alpha-D-ribose 5-triphosphate. +10321055,"Oleanolic aldehyde is a pentacyclic triterpenoid and hydroxyaldehyde that is erythrodiol in which the primary hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is found in grapes and olives. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a hydroxyaldehyde. It derives from an erythrodiol. It derives from a hydride of an oleanane." +19493,"(1R,2S)-tranylcypromine is a 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is a conjugate base of a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine." +11142,"Beta-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has a role as a plant metabolite." +9862210,C20 sphingosine is a sphingoid that is the C20 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C20 sphingosine(1+). +138911114,(-)-minovincinine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-minovincinine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-minovincinine. It is an enantiomer of a (+)-minovincinine(1+). +10492375,"5-carboxy-2'-deoxyuridine is a nucleoside analogue that is 2'-deoxyuridine in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a drug metabolite. It is a nucleoside analogue, a pyrimidine 2'-deoxyribonucleoside and an aromatic carboxylic acid. It derives from a uracil." +6857365,"L-galactono-1,4-lactone is a galactonolactone that is 3,4-dihydroxydihydrofuran-2(3H)-one substituted by a 1,2-dihydroxyethyl group at position 5 (the 3S,4S,5R-isomer). It has a role as a plant metabolite. It derives from a L-galactonic acid." +3976897,5-methyl-3-nitrocatechol is a methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is a nitrotoluene and a methylcatechol. +5460112,3-propylmalate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It derives from a benzoin. It is a conjugate base of a 3-propylmalic acid. +10329124,Lipid IVA is a tetra-acylated lipid A produced by E. coli as an intermediate in the lipid A biosynthetic pathway. It is a conjugate acid of a lipid IVA(4-). +6569,"Butan-2-one is a dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has a role as a polar aprotic solvent and a bacterial metabolite. It is a dialkyl ketone, a methyl ketone, a volatile organic compound and a butanone." +71728468,"(3R)-citramalyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3R)-citramalyl-CoA. It is a conjugate base of a (3R)-citramalyl-CoA." +72193785,"(R)-3-hydroxyoctacosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctacosanoyl-CoA [(R)-3-hydroxymontanoyl-CoA]; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctacosanoyl-CoA." +132282075,Oscr#20-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#20. It derives from an oscr#20. It is a conjugate acid of an oscr#20-CoA(4-). +71581178,N-tricosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +6992130,Leu-Ser is a dipeptide formed from L-leucine and L-serine residues. It has a role as a metabolite. It derives from a L-leucine and a L-serine. +453369,Hexaamminecobalt(3+) is a cobalt coordination entity consisting of six amino groups bound to a central cobalt atom. It is a cobalt coordination entity and a trivalent inorganic cation. +24814,"Antimony trichloride is an inorganic chloride salt with formula SbCl3. It is used as a reagent for detecting vitamin A and related carotenoids, reacting with the carotenoid to form a blue complex that can be measured by colorimetry (the Carr-Price test). Solutions of antimony trichloride were formerly used for dissolving and removing horn stubs from calves and goats. It has a role as a Lewis acid, an apoptosis inducer and a colorimetric reagent. It is an antimony molecular entity and an inorganic chloride. It derives from a hydride of a stibane." +24970867,"Alisiaquinone A is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from a 1,4-naphthoquinone." +688509,"L-leucine 4-methoxy-2-naphthylamide is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a L-leucine derivative, an aromatic amide, a member of naphthalenes and an aromatic ether." +15604010,"Ametoctradin is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and octyl substituents at positions 5 and 6 respectively. A fungicide for the control of late blight and downey mildew on potatoes and other crops including vines. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of triazolopyrimidines and an aromatic amine." +46173282,6-(methylthio)hexanonitrile oxide is a nitrile oxide that is pentane in which two of the terminal methyl hydrogens at positions 1 and 5 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a nitrile oxide and a methyl sulfide. It derives from a hydride of a pentane. +9868491,"Tafluprost is a prostaglandin Falpha that is prostaglandin F2alpha in which the carboxylic acid function has been converted to the corresponding isopropyl ester and the 3-hydroxy-1-octenyl side-chain is substituted by 3,3-difluoro-4-phenoxybut-1-enyl. Used for treatment of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. It has a role as a prostaglandin receptor agonist. It is a prostaglandins Falpha, an organofluorine compound and an isopropyl ester. It derives from a prostaglandin F2alpha." +475319,"Cefoxitin(1-) is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin." +86290046,Desferrialbomycin delta2 is a member of the class of desferrialbomycins that is desferrialbomycin epsilon in which the hydrogen attached to the nitrogen at position 4 of the pyrimidone moiety is replaced by a carbamoyl group. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta2. It is a member of desferrialbomycins and a member of ureas. It is a conjugate acid of a desferrialbomycin delta2(3-). +16667386,"(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is an ortho-fused bicyclic hydrocarbon and a member of octahydronaphthalenes." +71245,Etofenprox is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It derives from a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. +92136164,2-methylhexanoyl-CoA(4-) is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-methylhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-methylhexanoyl-CoA. +86289070,Beta-(N(pros)-L-histidino)-L-tyrosine is an L-tyrosine in which one of the beta-hydrogens in L-tyrosine is replaced by a L-histidino group joined via the N(pros)-position. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. +89,3-hydroxykynurenine is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite. +28284151,Chlortetracycline(1-) is an organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a chlortetracycline. +5462314,Bilanafos is a tripeptide comprising one L-phosphinothricyl and two L-alanyl units joined in sequence. It has a role as a bacterial metabolite and an antimicrobial agent. It is a tripeptide and a member of phosphinic acids. +667550,"Dexketoprofen is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It derives from a (S)-hydratropic acid." +3081416,"Ascorbigen is an indolyl carbohydrate that consists of (3aS,6S,6aR)-3,3a,6-trihydroxy-3-tetrahydrofuro[3,2-b]furan-2-one in which position 3 is substituted by an indol-3-ylmethyl group. Formed from indole-3-carbinol and ascorbic acid in brassica vegetables. It has a role as a metabolite. It derives from a L-ascorbic acid." +23665760,Sodium hypochlorite is an inorganic sodium salt in which hypochlorite is the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite. +54686348,6-chloro-4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which a hydroxy group replaces the hydrogen at position 4 and a chloro substituent replaces the hydrogen at position 6. It is a hydroxycoumarin and an organochlorine compound. +56593145,"Alpha-D-galactosyl-N-(hexacosanoyl)-11,12-methylene-C22-sphinganine is a glycosylceramide in which the glycosyl moiety is alpha-D-galactose and the ceramide is N-(hexacosanoyl)-11,12-methylene-C22-sphinganine. It is a glycosylceramide, a cerebroside and a galactolipid." +6398618,Antimonite is a trivalent inorganic anion obtained by removal of all three protons from antimonous acid. It is an antimony oxoanion and a trivalent inorganic anion. It is a conjugate base of an antimonous acid. +21549934,"Victorin C is a heterodetic cyclic peptide produced by the fungus Cochliobolus victoriae that is required for pathogenicity in the organism It has a role as a mycotoxin. It is a heterodetic cyclic peptide, an organochlorine compound and a secondary alpha-hydroxy ketone." +91825579,N-oleoylsphingosine 1-phosphate(2-) is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-oleoylsphingosine 1-phosphate. +3080551,"Drimenol is a sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid, a primary alcohol, a member of octahydronaphthalenes and a homoallylic alcohol. It derives from a hydride of a drimane." +20469,"Beclomethasone is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone. It derives from a hydride of a pregnane." +13130,"Methyl dihydrogen phosphate is a monoalkyl phosphate having methyl as the alkyl group. It has a role as an epitope, a phosphoantigen and an algal metabolite. It is a monoalkyl phosphate and a one-carbon compound. It is a conjugate acid of a methyl phosphate(2-)." +102571778,"12(S)-HHTrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HHTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12S-HHTrE." +186058,"Sulfocholine is a sulfonium compound that is mercaptoethanol bearing two S-methyl substituents. It is a sulfonium compound, an organic cation and a primary alcohol. It derives from a mercaptoethanol." +20055661,11-oxo-beta-amyrin is the pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin. +121596223,"Chavicol sulfate is a phenyl sulfate oxoanion that is the conjugate base of chavicol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a chavicol hydrogen sulfate." +50899855,"3beta,11alpha-dihydroxyergosta-8,24(28)-dien-7-one is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by hydroxy groups a positions 3 and 11 and an oxo group at position 7 (the 3beta,11alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane." +126456490,"(R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-)." +25244169,"(2Z,4Z)-2,3-dichloromuconic acid is a 2,3-dichloromuconic acid in which both double bonds have Z geochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a (2Z,4Z)-2,3-dichloromuconate(2-)." +117384,"2-methylhexadecanoic acid is a methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoate." +2370,"Bethanechol is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester." +53477825,"(4E,7E,10E,13E,16E)-docosapentaenoylcarnitine is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has a role as a rat metabolite and a mouse metabolite." +51351678,"3-[[(methylsulfonyl)oxy]ethyl]-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester." +46931129,"1-O-linoleoyl-2-O-oleoyl-3-O-alpha-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has a role as an antigen." +18612,"New fuchsin free base is an imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'. It has a role as a fluorochrome and a histological dye. It is an imine and a substituted aniline. It is a conjugate base of a new fuchsin(1+)." +73453,"Ergocornine is ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman." +129900407,"(3E,5Z)-dodecadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (3E,5Z)-dodecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (3E,5Z)-dodecadienoic acid." +71668282,"Phleomycin D1 is a glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has a role as an antineoplastic agent, an antifungal agent, an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a chelate-forming peptide, a member of guanidines, a disaccharide derivative, a bi-1,3-thiazole and a glycopeptide." +135563695,1-O-hexadecyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol. +126456466,"(14R)-HDoHE(1-) is a 14-HDoHE(1-) that is the conjugate base of (14R)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R)-HDoHE. It is an enantiomer of a (14S)-HDoHE(1-)." +25244585,Phosphinothricin(1-) is conjugate base of phosphinothricin arising from deprotonation of the phosphinate function. It is a conjugate base of a glufosinate. +441671,Cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) is a trisaccharide derivative and a xylosylgalactoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine. +6441681,"Colneleic acid is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a divinyl ether fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It is a conjugate acid of a colneleate." +16760207,"Bromfenac(1-) is the anion formed by deprotonating bromfenac at the carboxyl proton. It is a monocarboxylic acid anion, an organobromine compound, a member of benzophenones and an aromatic amino-acid anion. It is a conjugate base of a bromfenac." +5315307,"BF 4 is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid, a member of phenols and an ether." +49866637,Adenosine 5'-monophosphate(1+) is an organic cation that is the conjugate acid of adenosine 5'-monophosphate (AMP) obtained by selective protonation at position N1 on the purine moiety. It has a role as a fundamental metabolite. It is a conjugate acid of an adenosine 5'-monophosphate. +74413607,O-acetylhomoserine zwitterion is an alpha-amino acid zwitterion that is O-acetylhomoserine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of an O-acetylhomoserine. +65238,"1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It is a conjugate acid of a 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-)." +5280417,"3',4',5-trihydroxy-3,7-dimethoxyflavone is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and a metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-)." +86289216,"Novapikromycin(1+) is an organic cation that is the conjugate acid of novapikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novapikromycin." +439831,O-demethylpuromycin is a derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is a conjugate base of an O-demethylpuromycin(1+). +172313,"D-fructofuranose 1,6-bisphosphate is the furanose form of D-fructose 1,6-bisphosphate. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranose 1,6-bisphosphate(4-)." +439402,5-amino-2-oxopentanoic acid is the 2-oxo-5-amino derivative of valeric acid. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and a delta-amino acid. It derives from a valeric acid. It is a conjugate acid of a 5-amino-2-oxopentanoate. It is a tautomer of a 5-amino-2-oxopentanoic acid zwitterion. +146672389,Beta-D-Galf-(1->4)-D-Alt-OH is a glycosyl alditol consisting of beta-D-galactofuranose and D-altritol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactofuranose and a D-altritol. +16146159,Parameritannin A-1 is a proanthocyanidin found in Cinnamomum cassia and Parameria laevigata. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite. +44224033,"4'-apo-beta-carotenal is an apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position. It is an enal and an apo carotenoid C35 terpenoid." +22483,Lidocaine hydrochloride monohydrate is the monohydrate form of lidocaine hydrochloride. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine hydrochloride. +5832,"Norethisterone acetate is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It derives from a norethisterone." +30682,"6-amino-1,2-dihydroxynaphthalene is a naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. It is a member of naphthalenediols and an aminonaphthalene. It derives from a naphthalene-1,2-diol." +50906511,"Dichotomide VI is a beta-carboline alkaloid that is 9H-beta-carboline substituted by acetyl group at position 1, a hydroxy group at position 8 and an aminocarbonyl at position 3. It has been isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a monocarboxylic acid amide and a member of phenols." +9283,"2,3,5-triphenyltetrazolium chloride is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has a role as an indicator and a dye. It contains a 2,3,5-triphenyltetrazolium." +90659907,"13-hydroxy-gamma-tocopherol is a member of the class of chromanols that is (+)-gamma-tocopherol bearing an additional hydroxy substituent at position 13'. It is a chromanol, a member of phenols and a primary alcohol. It derives from a gamma-tocopherol." +11694146,"L-2,4,6-trimethylphenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a 2,4,6-trimethylphenylalanine, a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It is an enantiomer of a D-2,4,6-trimethylphenylalanine." +46926364,"G-573 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a furopyridine, an organofluorine compound, an organoiodine compound, an aromatic amine, a secondary amino compound, a secondary alcohol and a monocarboxylic acid amide." +126843496,"2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid is a glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative, a glycoside and an O-acyl carbohydrate. It derives from a D-glyceric acid and an octanoic acid. It is a conjugate acid of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate." +129211,"Tamsulosin is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It is a conjugate base of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin." +138388142,"3','3-cyclic CMP-UMP(2-) is a cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3." +24861,Iron(3+) phosphate is an inorganic phosphate having Fe(3+) as the counterion. It is an iron molecular entity and an inorganic phosphate. It contains an iron(3+). +5281828,"Maytansine is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organochlorine compound, an alpha-amino acid ester, an organic heterotetracyclic compound and a maytansinoid." +6857581,L-serine zwitterion is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. It is an enantiomer of a D-serine zwitterion. It is a tautomer of a L-serine. +5459352,Alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA is a tetraisaccharide in which four alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a tetrasaccharide. +10091080,"Ardisiphenol A is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-pentadecylbenzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-pentadecylbenzene-1,2,4-triol." +53465563,"Ajugaciliatin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an organochlorine compound and a tertiary alcohol." +5994,"Progesterone is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane." +135903083,"DY-677 is an organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-677(2-)." +5161,"Salsalate is a dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a hypoglycemic agent, an antineoplastic agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and a prodrug. It is a benzoate ester, a member of benzoic acids, a member of phenols and a member of salicylates. It derives from a salicylic acid." +91819737,"17(R)-HDoHE(1-) is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 17(R)-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 17(R)-HDoHE." +42642845,"Macaranone A is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 5'. Isolated from the leaves of Macaranga sampsonii, it exhibits cytotoxicity against several human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of flavonols and a pentahydroxyflavone." +53477650,Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide. +71598539,3-myristoyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-myristoyl glycerol. It is a 3-acyl-sn-glycerol and a 1-monomyristoylglycerol. It is an enantiomer of a 1-myristoyl-sn-glycerol. +83970,"Doxorubicinol is a member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. It has a role as a drug metabolite and a cardiotoxic agent. It is a member of p-quinones, an anthracycline antibiotic, a deoxy hexoside, an aminoglycoside, a member of tetracenequinones, a member of phenols, an aromatic ether and a polyol. It derives from a hydride of a tetracene." +6410758,"Cefatrizine is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide." +76716,"9,9-bis(4-hydroxyphenyl)fluorene is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has a role as an anti-estrogen. It is a member of fluorenes and a polyphenol." +24755529,"7alpha,26-dihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +15735862,"Exiguaflavanone B is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a trihydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone." +161255,"Leucodopachrome is indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2. It has a role as a metabolite. It is a member of indoles and a hydroxy monocarboxylic acid." +5282309,"N,N-dimethylsphingosine is a sphingoid that is sphingosine in which the two amino hydrogens are replaced by amino groups. It has a role as a metabolite and an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is an aminodiol, a sphingoid and a tertiary amino compound. It derives from a sphingosine." +6444585,"YoYo-3(4+) is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a benzoxazolium ion, a quinolinium ion, a cyanine dye and an iminium ion." +46173364,7-(methylthio)heptanonitrile oxide is a nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a methyl sulfide and a nitrile oxide. It derives from a hydride of a hexane. +118796884,"Protoasukamycin is a polyketide that is (all-E)-7-(3-amino-4-hydroxyphenyl)hepta-2,4,6-trienoic acid in which the amino group has been acylated by an (all-E)-7-cyclohexylhepta-2,4,6-trienoyl group and in which the carboxy group has undergone formal condensation with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. Protoasukamycin is an intermediate in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a member of phenols, a cyclic ketone, an enol, an enone and a secondary carboxamide." +71768140,"5'-TCAACC-3' is a single-stranded DNA oligonucleotide comprised of two deoxyadenosine, one thymidine and three deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence TCAACC. It has a role as an antigen." +135413535,"Valganciclovir is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir." +86583462,Dapdiamide C zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide C. +5459979,2-O-caffeoylglucaric acid is a glucaric acid derivative. It derives from a glucaric acid. It is a conjugate acid of a 2-O-caffeoylglucarate(2-). +261000,"17beta-hydroxy-17-methylestra-4,9,11-trien-3-one is a synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors. It has a role as an androgen. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an estrane." +71296129,17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid is a derivative of 17alpha-estradiol having beta-glucosiduronic acid and N-acetyl-beta-D-glucosaminyl groups attached at the 3- and 17-positions respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate. +10007018,"N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine is an N-acyl amino acid that is N-(2,6-dichlorobenzoyl)alanine in which one of the hydrogens at the beta position has been replaced by a N 6-(2,6-dimethoxyphenyl)-2-naphthyl group. It is a member of naphthalenes, a dichlorobenzene, a N-acyl-amino acid and a non-proteinogenic amino acid derivative. It contains a 2,6-dichlorobenzoyl group." +2775510,"1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol is a member of the class of carbazoles that is 1-(carbazol-9-yl)-3-(dimethylamino)propan-2-ol bearing two additional bromo substituents at positions 3 and 6 on the carbazole ring system. It is a member of carbazoles, an organobromine compound, a secondary alcohol and a tertiary amino compound." +57339276,3-heptaprenyl-sn-glycero-1-phosphate(2-) is an anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3. It is a conjugate base of a 3-heptaprenyl-sn-glycero-1-phosphate. +16219772,Alpha-NAD(+) is a nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NAD(1-). +6506170,"Beta-sanshool is an enamide obtained by the fromal condensation of 2-methylpropanamine with dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine." +62956,"Fosinoprilat is a phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a member of phosphinic acids and a L-proline derivative." +135857567,"8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-[2-(4-sulfophenyl)diazenyl]dipyrrin-1(10H)-one is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is an azo compound and a member of dipyrrins." +10439386,"Dichotomoside D is a neolignan that is dibutyl 3,3'-biphenyl-3,3'-diyldipropanoate substituted by a beta-D-glucopyranosyloxy group at position 6, hydroxy group at position 6' and methoxy groups at positions 5 and 5' respectively. Isolated from the roots of Stellaria dichotoma var lanceolata, it exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a carboxylic ester, a member of biphenyls, a neolignan, a beta-D-glucoside and a member of guaiacols." +3386966,Imidazolide is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is a conjugate base of a 1H-imidazole. +16211587,"(-)-car-4-ene is a monoterpene that is bicyclo[4.1.0]hept-2-ene substituted by methyl groups at positions 4, 7 and 7 respectively (the 1R,4S,6S-stereoisomer). It has a role as a metabolite. It derives from a hydride of a carane." +11862122,Agroclavine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine. +53324084,"4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative, a rutinoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a kaempferol." +6603945,S-nitroso-N-acetyl-D-penicillamine is a nitroso compound that is N-acetyl-D-penicillamine in which the sulfanyl hydrogen is replaced by a nitroso group. It has a role as a nitric oxide donor and a vasodilator agent. It is a nitroso compound and a nitrosothio compound. It derives from a N-acetyl-D-penicillamine. +21158529,(2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-) is dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid. +90657345,"DTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-)." +37182,"2-amino-4,6-dinitrotoluene is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has a role as an explosive and a fungal xenobiotic metabolite." +132282454,Oscr#23-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#23. It derives from an oscr#23. It is a conjugate acid of an oscr#23-CoA(4-). +91828219,Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide. +33528,"Octhilinone is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent." +179522,"Aurasperone B is a dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has a role as an Aspergillus metabolite and a marine metabolite. It is a biaryl, a polyphenol, an aromatic ether, a cyclic hemiketal, an aromatic ketone, a cyclic ketone and a naphtho-gamma-pyrone." +12922960,"N(6)-(6-aminohexyl)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a 6-aminohexyl substituent. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP." +660,"3,4-dihydrocoumarin is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin." +71627213,"1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate." +1697,"4,5-dianilinophthalimide is phthalimide substituted at the 4- and 5-positions by anilino groups. It has a role as a tyrosine kinase inhibitor." +70679260,N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +1070,"Retinal is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal." +1712390,"N-decanoylglycinate is an N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-decanoylglycine." +22908099,"Ethyl 4-hydroxybenzoate sulfate is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a benzoate ester and an ethyl ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of an ethyl 4-hydroxybenzoate sulfate(1-)." +5297666,"3-hydroxy-3-(thiazol-2-yl)indolin-2-one is an oxindole that is indolin-2-one substituted at position 3 by thiazol-2-yl and hydroxy groups. It has a role as a metabolite. It is a member of 1,3-thiazoles, a tertiary alcohol and a member of oxindoles. It derives from an indolin-2-one." +52921578,CoA-disulfide(8-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3. It is a conjugate base of a CoA-disulfide. +45266787,"Alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rhap is a tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, N-acetyl-alpha-D-glucosamine and alpha-L-rhamnose residues in a linear (1->2, (1->3), (1->3) sequence. It is a tetrasaccharide derivative and a glucosamine oligosaccharide." +2827646,"Sirtinol is a benzamide obtained by formal condensation of the carboxy group of 2-{[(2-hydroxy-1-naphthyl)methylene]amino}benzoic acid with the amino group of 1-phenylethylamine. It has a role as an anti-inflammatory agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and a Sir2 inhibitor. It is a member of benzamides, an aldimine and a member of naphthols. It derives from an anthranilic acid." +53477638,"Alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A is a lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester." +31239,Cetylpyridinium chloride is a pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has a role as an antiseptic drug and a surfactant. It is a chloride salt and an organic chloride salt. It contains a cetylpyridinium. +25244444,"DATP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dATP. It is a conjugate acid of a dATP(4-)." +11359451,3-palmitoyl-sn-glycerol is a 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a metabolite. It is a 3-acyl-sn-glycerol and a 1-monopalmitoylglycerol. It is an enantiomer of a 1-hexadecanoyl-sn-glycerol. +52923866,"1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine P-38:6 and a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine." +11000892,"Hederacine A is an alklaoid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a monocarboxylic acid and a tertiary alcohol." +53356756,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0)." +9543102,"Sarcosinate is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine." +53355574,"Ananolignan N is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid." +3012485,"5,7,3'-trihydroxy-4',5'-(2'''',2''''-dimethylpyran)-8,2'-di(3-methyl-2-butenyl)-(2S)-flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 8 and 2' and a gem-dimethyl pyran ring fused across positions 4' and 5'. Isolated from Dendrolobium lanceolatum, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an extended flavonoid and a trihydroxyflavanone. It derives from a (2S)-flavanone." +25244309,All-trans-undecaprenyl diphosphate(3-) is trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an all-trans-undecaprenyl diphosphate. +57339252,Enniatin A is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. It has a role as an antimicrobial agent. +23239834,"15beta-hydroxyprogesterone is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. It is a 15beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone." +6992111,L-2-aminoadipate(1-) is conjugate base of L-2-aminoadipic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-2-aminoadipic acid. It is a conjugate acid of a L-2-aminoadipate(2-). +135471152,"(2S,3R)-capreomycidine is an L-alpha-amino acid obtained by enzyme-mediated intramolecular cyclisation of L-arginine. It has a role as a metabolite. It is a member of guanidines, a member of pyrimidines, a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (2S,3R)-capreomycidine(1+)." +23652731,"Eliglustat is a carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is a benzodioxine, a N-alkylpyrrolidine, a secondary alcohol and a carboxamide. It is a conjugate base of an eliglustat(1+)." +56927814,"2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine." +54758557,"4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-) is a organosulfate oxoanion and monocarboxylic acid anion that results from the removal of a proton from both the carboxy group and the sulfate group of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. The major species at pH 7.3. It is a monocarboxylic acid anion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc." +71476884,Alpha-D-Galp-(1->3)-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a D-glucopyranose and an alpha-D-galactose. +1549098,"3-sulfino-L-alanine is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has a role as a metabotropic glutamate receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an organosulfinic acid and a S-substituted L-cysteine. It is a conjugate acid of a 3-sulfino-L-alanine(1-). It is a tautomer of a L-cysteine-S-dioxide." +73323,"5'-xanthylic acid is a purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a 5'-xanthylate(2-)." +56927870,"4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile is a triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It is an organofluorine compound, a member of triazoles and a secondary alcohol. It derives from a benzonitrile." +5479537,"Cefepime is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+)." +5459784,"(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid is a 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate." +1674,3-methylcholanthrene is a pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. +77910,"1-phenyl-1H-1,2,4-triazol-3-ol is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole." +2773328,2-chloroimidazole is an imidazole compound having a chloro substituent at the 2-position. It is a conjugate base of a 2-chloroimidazolium ion. +42640846,"Arenamide A is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyldecanoic acid." +25203495,3-cyano-L-alaninate is the conjugate base of 3-cyano-L-alanine; major species at pH 7.3. It is a L-alpha-amino acid anion and a cyanoamino acid anion. It is a conjugate base of a 3-cyano-L-alanine and a 3-cyano-L-alanine zwitterion. +5742590,"Daucosterol is a steroid saponin that is sitosterol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has bee isolated from Panax japonicus var. major and Breynia fruticosa. It has a role as a plant metabolite. It is a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a sitosterol. It derives from a hydride of a stigmastane." +135397979,"Isoelisabethatriene is a carbobicylic compound that is 1,2,3,4,5,6-hexahydronaphthalene which is carrying a (6S)-2-methylhept-2-en-6-yl group at position 1 and methyl groups at positions 4R and 7. It is a carbobicyclic compound, a diterpene and an olefinic compound." +24796776,"(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate is an organic sulfamate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid." +5460785,Serinate is an alpha-amino-acid anion that is the conjugate base of serine. It has a role as a fundamental metabolite. It is a conjugate base of a serine. +13472,"Androsta-1,4-diene-3,17-dione is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane." +5330,"Sulfamethoxypyridazine is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide." +90659791,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z)) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite. +132282479,Oscr#31-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#31. It derives from an oscr#31. It is a conjugate acid of an oscr#31-CoA(4-). +3083992,Tris phosphate is a phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris. +102515309,2-amino-3-hydroxy-4-methylbenzoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-amino-3-hydroxy-4-methylbenzoic acid. It has a role as a bacterial metabolite. It is an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 3-hydroxy-4-methylanthranilic acid. It is a conjugate acid of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-). +119058140,Phosphinomethylisomalic acid is a 2-hydroxydicarboxylic acid that is 2-hydroxy-3-methylbutanedioic acid in which one of the methyl hydrogens is replaced by a phosphino group It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It is a conjugate acid of a phosphinomethylisomalate(3-). +92136108,Ethyl 11-methyldodec-2-enoate is an enoate ester resulting from the formal condensation of the carboxy group of 11-methyldodec-2-enoic acid with the hydroxy group of ethanol. It is a fatty acid ethyl ester and an enoate ester. +442985,"Solasodine is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has a role as a plant metabolite, a teratogenic agent, a diuretic, an antifungal agent, a cardiotonic drug, an immunomodulator, an antipyretic, an apoptosis inducer, an antioxidant, an antiinfective agent, an anticonvulsant, a central nervous system depressant and an antispermatogenic agent. It is an azaspiro compound, an oxaspiro compound, an alkaloid antibiotic, a hemiaminal ether, a sapogenin and a steroid alkaloid. It is a conjugate base of a solasodine(1+)." +25244393,Palmitoleoyl-CoA(4-) is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a palmitoleoyl-CoA. +70788974,"Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcNAcp is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +11597321,"Millewanin H is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 6 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 8. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a secondary alcohol." +90657261,"2'-hydroxy-2-oxospirilloxanthin is a carotenoid ether that is spirilloxanthin substituted at positions 2 and 2' by oxo and hydroxy groups respectively. It is a carotenone, a carotenoid ether and a carotenol. It derives from a spirilloxanthin." +131801253,"11alpha-hydroxycucurbitadienol is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a diol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane." +18419979,3-iodo-5-nitrophenol is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is an organoiodine compound and a member of 3-nitrophenols. +46878593,"Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc is a branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide." +71464658,Ala-Ala-Asp-Asp is a tetrapeptide composed of two L-alanine units linked to two L-aspartic acid units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid. +444266,"Maleic acid is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a maleate(1-) and a maleate." +25447,"Coformycin is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a conjugate base of a coformycin(1+)." +91854786,"2,3-dihydroxypropyl 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranoside is a glycosylglycerol derivative that is 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranose in which the anomeric hydroxy group has been converted into its 2,3-dihydroxypropyl glycoside. It is a glycoside, a disaccharide derivative and a glycosylglycerol derivative." +101135271,"Mogroside IE is a mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a mogroside, a beta-D-glucoside and a monosaccharide derivative. It derives from a mogrol." +40540923,"Butyrylglycinate is a monocarboxylic acid anion that is the conjugate base of butyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a butyrylglycine." +70679011,"(5Z)-tetradecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-tetradecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-tetradec-5-enoic acid. It is a conjugate acid of a (5Z)-tetradecenoyl-CoA(4-)." +5319744,3'-O-methylorobol is a hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an orobol. +10032103,"Dinochrome A is a carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has a role as a metabolite and an antineoplastic agent. It is a carotenoid, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of allenes." +49852401,Beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a galactosamine oligosaccharide. +10077129,"Vorapaxar sulfate is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a cardiovascular drug, a platelet aggregation inhibitor and a protease-activated receptor-1 antagonist. It contains a vorapaxar(1+)." +52951055,"Sanggenol H is an organic heterotetracyclic compound that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a triprenyl group at position 5a. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, a polyphenol and an organic heterotetracyclic compound." +14068965,"5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one is a monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties. It has a role as an anticonvulsant. It is a monothioketal and an oxathiolane." +44588896,(R)-SKF 38393 hydrobromide is a hydrobromide obtained by combining (R)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393 hydrobromide. +5781,"Alloxan is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid." +56927988,C8 beta-D-galactosyl N-acylsphingosine is a D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a C8 beta-D-glycosyl N-acylsphingosine. +45480601,Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap is a branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose. +72193673,"2''-O-(6-sinapoylglucosyl)isovitexin is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a 6-O-sinapoyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin and a trans-sinapic acid." +135437126,8-bromo-2'-deoxyguanosine is an organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system. It is an organobromine compound and a member of guanosines. +213032,"5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is an aromatic ether, a carbohydrazide and an oxazolidinone." +57339316,"Beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranose is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4." +45266577,"Trans-3-methylglutaconyl-CoA(5-) is pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a trans-3-methylglutaconyl-CoA." +5283870,"3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid, a bile acid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate." +45266640,1-(5-phospho-D-ribosyl)-ATP(6-) is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-D-ribosyl)-ATP. +86289493,"1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 38:6 that is the conjugate base of hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine." +5459947,6-phospho-beta-D-glucosyl-(1->4)-D-glucose is a disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position. It derives from a cellobiose. It is a conjugate acid of a 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-). +949,"N,N-dimethylaniline is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline." +9543029,3-oxopimeloyl-CoA is the S-(3-oxopimeloyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a pimeloyl-CoA and a 3-oxopimelic acid. It is a conjugate acid of a 3-oxopimeloyl-CoA(5-). +5460811,D-tyrosinium is an optically active form of tyrosinium having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tyrosine. It is an enantiomer of a L-tyrosinium. +46878570,"N-(5'-phosphonatopyridoxyl)-D-alaninate(2-) is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-D-alanine." +441251,7-O-methylluteone is a hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a luteone. It is a conjugate acid of a 7-O-methylluteone(1-). +11691140,"Abacopterin C is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose." +71627261,(6Z)-hexadecenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z)-hexadecenoyl-CoA. It is a conjugate base of a (6Z)-hexadecenoyl-CoA. +53355577,"Ajubractin C is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +45259167,"Dolichyl D-mannosyl phosphate is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-)." +192730,4-oxocyclohexanecarboxylic acid is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate. +92132,5beta-cholestan-3-one is a 3-oxo-5beta-steroid that is 5beta-cholestane substituted by an oxo group at position 3. It has a role as a human metabolite. It derives from a hydride of a 5beta-cholestane. +7098661,3'-CMP(2-) is a nucleoside 3'-phosphate(2-) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3. It is a conjugate base of a 3'-CMP. +29969962,"Abacavir 5'-glucuronide is a glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192). It has a role as a metabolite. It derives from an abacavir." +21600408,Glucocapparin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocapparin(1-). +675,"5,6-dimethylbenzimidazole is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite." +22207,"14-methylhexadecanoic acid is a methyl-branched fatty acid that is hexadecanoic acid (palmitic acid) substituted by a methyl group at position 14. It has a role as a plant metabolite and a mammalian metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid." +86583434,"3-hydroxytetradecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetradecanoyl-CoA." +86289545,Neopikromycin(1+) is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopikromycin. +45266892,Alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. +54711002,Enol-phenylpyruvate is a hydroxy monocarboxylic acid anion and a phenylpyruvate. It derives from a propionate. It is a conjugate base of an enol-phenylpyruvic acid. +64945,Ursolic acid is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane. +91820385,"Resolvin E2(1-) is a polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a resolvin E2." +10092071,"BE-54238B is an organic heterohexacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterohexacyclic compound, a member of phenols, an enone, an organonitrogen heterocyclic compound, a secondary alcohol, a cyclic ether, a gamma-lactone and an aromatic ketone." +25246105,"Alpha,alpha-trehalose 6-phosphate(2-) is dianion of alpha,alpha-trehalose 6-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose 6-phosphate." +70698064,"Rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle." +441106,"4-hydroxy-6-methylpretetramide is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12. It has a role as a bacterial metabolite. It is a conjugate acid of a 4-hydroxy-6-methylpretetramide(1-)." +16216151,"Emericellamide A is an emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." +53325783,3beta-hydroxyfriedelan-23-oic acid is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a friedelin. +45266781,Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc is a heptasaccharide derivative corresponding to the carbohydrate portion of ganglioside GT1b. It is an amino oligosaccharide and a heptasaccharide derivative. +25245548,3-phosphonato-D-glycerate(3-) is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-phospho-D-glyceric acid. +10794970,"Diinsininol is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a biflavonoid, a monosaccharide derivative, a beta-D-glucoside and a hydroxyflavonoid. It derives from an eriodictyol." +239828,"N,N-dimethyl-beta-alanine is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. It is a tertiary amino compound and a beta-amino acid. It derives from a N-methyl-beta-alanine." +44462760,"Dabrafenib is an organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. It has a role as an antineoplastic agent, a B-Raf inhibitor and an anticoronaviral agent. It is a sulfonamide, an organofluorine compound, a member of 1,3-thiazoles and an aminopyrimidine." +70678854,(3R)-11-cis-3-hydroxyretinal is a retinal that is 11-cis-retinal substituted at position 3 on the cyclohexenyl ring by a hydroxy group (the R-enantiomer). It derives from an 11-cis-retinal. +137333891,"N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1-(N,N-dimethylglycyl)piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDKL5 and CDK16 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-thiazoles, a N-acylpiperidine, an organic sulfide, a tertiary amino compound, a secondary carboxamide and a member of 1,3-oxazoles." +6947028,(S)-laudanine(1+) is the (S)-enantiomer of laudanine(1+). It is a conjugate acid of a (S)-laudanine. It is an enantiomer of a (R)-laudanine(1+). +122376003,"Tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7''-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol." +118797919,"1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-icosanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and arachidoyl (icosanoyl) respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an icosanoic acid." +146170792,"8-(1,2-dideoxy-1-D-ribityl)-7-methyllumazine is a pteridine that is lumazine substituted with a 1,2-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol." +3857574,Benzenesulfinate is an organosulfinate that is the conjugate base of benzenesulfinic acid obtained by deprotonation of the sulfinic acid group. It is a conjugate base of a benzenesulfinic acid. +70679067,N-2-hydroxyhexadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +45479342,2-carboxyhexacosanoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxyhexacosanoic acid. It is a conjugate acid of a 2-carboxyhexacosanoyl-CoA(5-). +9929833,"Tryprostatin A is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F." +23724570,4-(L-gamma-glutamylamino)butanoic acid is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a N-acyl-gamma-aminobutyric acid. It contains a L-gamma-glutamyl group. It is a conjugate acid of a 4-(L-gamma-glutamylamino)butanoate. +6442776,"Ajugacumbin F is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a triol, an enoate ester and a carbobicyclic compound." +447916,9-beta-D-xylofuranosyladenine is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It derives from an adenine. +68539,"Clomipramine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+)." +617319,"2-palmitoyloxypalmityl palmitate is a wax ester resulting from the formal condensation of both the hydroxy groups of hexadecane-1,2-diol with two molecules of palmitic acid. It is a hexadecanoate ester and a wax ester. It derives from a hexadecanoic acid and a 1,2-hexadecanediol." +440937,"Arbutin 6-phosphate is a beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a hydroquinone O-beta-D-glucopyranoside, a D-glucopyranose 6-phosphate and a D-glucose 6-phosphate. It is a conjugate acid of an arbutin 6-phosphate(2-)." +70679017,"(2E,4Z)-8-hydroxydeca-2,4-dienoic acid is a polyunsaturated fatty acid that is deca-2,4-dienoic acid substituted by a hydroxy group at position 8 (the 2E,4Z stereoisomer). It is a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid." +91857355,"Beta-D-Glcp-(1->4)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside, a beta-D-glucoside and a glycosylgalactose." +4377441,Citramalate(2-) is a dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid. It has a role as a human metabolite and a plant metabolite. It derives from a butenedioate. It is a conjugate base of a citramalic acid. +10089772,"Fumiquinazoline F is a fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. It is a pyrazinoquinazoline, a fumiquinazoline and a member of indoles." +594330,"Chloridazone-methyl-desphenyl is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a primary arylamine and an organochlorine compound." +5461008,Petroselaidate is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselaidic acid. The major species at pH 7.3. It is a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a petroselaidic acid. +86289380,"3,8'-biflaviolin 2,7,2'-triolate is a flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate." +71296128,"Kavapyrone is a pyranone that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-phenyloxiran-2-yl group at position 6 (the 2R,3S stereoisomer). Isolated from Didymocarpus aurantiacus and Piper rusbyi, it exhibits antileishmanial activity. It has a role as an antileishmanial agent and a metabolite. It is an epoxide, an ether and a member of 2-pyranones." +122391248,11a-hydroxytetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an an 11a-hydroxytetracyline zwitterion. It is a tautomer of an 11a-hydroxytetracycline. +72551455,"(2R,3S)-trans-coutaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a trans-4-coumaric acid." +122391259,"Amoxicilloyl polylysine is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with amoxicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from an amoxicillin." +100036,"Ekatetrone is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols." +12128785,"Epsilon-metofluthrin is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an organofluorine insecticide, an ether and a tetrafluorobenzene." +52925046,1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion. +51589943,Ethylenediaminediacetate(1-) is a dicarboxylic acid anion that is the conjugate base of ethylenediaminediacetic acid. It is a conjugate base of an ethylenediaminediacetic acid. +9827599,Indacaterol maleate is a maleate salt obtained by reaction of indacaterol with one equivalent of maleic acid. Used for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an indacaterol(1+). +70679153,N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +5460044,L-iditol is the L-enantiomer of iditol. It has a role as a fungal metabolite and a human metabolite. It is an enantiomer of a D-iditol. +52921685,N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate. +5754,"Cortisol is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the ""stress hormone"" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses It has a role as an anti-inflammatory drug, an anti-allergic agent, an anti-asthmatic drug, a human metabolite, a mouse metabolite and a drug allergen. It is a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy-C21-steroid and a glucocorticoid. It derives from a hydride of a pregnane." +91847024,"Alpha-D-Glcp-(1->2)-[beta-D-Glcp-(beta-1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is an oligosaccharide, a trisaccharide, an alpha-D-glucoside and a beta-D-glucoside." +72551504,"(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-)." +90659906,7-demethylmitomycin A(2-) is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin A(1-). +6394676,Hydrogenmolybdate is a monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a molybdic acid. It is a conjugate acid of a molybdate. +185992,(R)-(1-aminoethyl)phosphonic acid is an optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is an enantiomer of a (S)-(1-aminoethyl)phosphonic acid. +24778684,1-palmitoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 33:1 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z)-heptadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a (9Z)-heptadecenoic acid. +71296197,"1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)." +5283267,Depdecin is a polyketide that is depudecin with a methyl hydrogen substituted with a hydroxy group. It has a role as a metabolite. It is a polyketide and an epoxide. It derives from a depudecin. +14262611,"Baccharis oxide is a pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions." +71298318,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1-4)-beta-D-GlcpNAc-(1->6)]-beta-D-GalpNAc is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino heptasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +45479345,"3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-) is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate." +11948934,"N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-) is dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3. It is a conjugate base of a N-succinyl-LL-2,6-diaminopimelic acid." +11687387,"Pandangolide 1a is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide." +446755,"N-[4-(4-nitrophenylphospho)butanoyl]alanine is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is an alanine derivative, a C-nitro compound and an aryl phosphonate." +131708297,Peregrinol diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of peregrinol diphosphate; major species at pH 7.3. It is a conjugate base of a peregrinol diphosphate. +439843,(R)-2-O-sulfolactic acid is the (R)-enantiomer of 2-O-sulfolactic acid. It is a conjugate acid of a (R)-2-O-sulfonatolactate(2-). It is an enantiomer of a (S)-2-O-sulfolactic acid. +7020201,Val-Asn is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine. +1593918,Aldehydo-D-galacturonate is a galacturonate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an aldehydo-D-galacturonic acid. +132282530,"(16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoic acid is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate." +91825676,"Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to an N-acetyl-beta-D-glucosamine residue via a (1->4)-linkage. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +71581234,"(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA." +3084961,"Wogonin 7-O-beta-D-glucuronide is the glycosyloxyflavone which is the 7-O-glucuronide of wogonin. It is a glycosyloxyflavone, a monomethoxyflavone, a monohydroxyflavone, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from a wogonin. It is a conjugate acid of a wogonin 7-O-beta-D-glucuronate." +6275869,3-carboxymethylmuconic acid is muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group. It derives from a muconic acid. +56927786,2-hydroxy-dAMP(2-) is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 2-hydroxy-dAMP. +92136125,(R)-12-hydroxysqualene is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene. +5283343,"2-nonene-4,6,8-triynal is an enynal that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8. It has a role as a metabolite." +977,"Dioxygen is a diatomic oxygen, a gas molecular entity and an elemental molecule. It has a role as an anti-inflammatory drug, a reagent, a nutrient, a micronutrient, an oxidising agent, a human metabolite, a member of food packaging gas and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydridodioxygen(1+)." +9805944,"Desmethyl loperamide is a monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes." +10129,"Pinane is a monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound." +27099,"Copper(2+) is an ion of copper carrying a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a copper cation and a monoatomic dication." +9543705,"1,2-dioctadecanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:0. It derives from an octadecanoic acid." +10069709,"Sesterstatin 2 is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and a primary alcohol." +22183160,"3-hydroxylaurate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-hydroxylauric acid." +4565177,"5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid." +39042,"Bezafibrate is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It derives from a propionic acid." +439464,5-hydroxy-6-methylpyridine-3-carboxylic acid is the 5-hydroxy-6-methyl derivative of nicotinic acid. It is a monohydroxypyridine and a member of methylpyridines. It derives from a nicotinic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3-carboxylate. +138911139,Myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at positio 7 of the flavonoid moiety of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in PMID: 23549747 Fig. S21 peak 4. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate base of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. +3000540,"Lincomycin is a carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a monocarboxylic acid amide, a pyrrolidinecarboxamide and a L-proline derivative." +10154135,"Europium-151 atom is the stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2." +10653928,"Cyclosporin A metabolite M17 is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol. It specifically inhibits growth of renal cells in culture. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol." +161491,"Methylarsonous acid is a one-carbon compound that is arsonous acid in which the hydrogen attached to arsenic is replaced by a methyl group. It has a role as a carcinogenic agent, a poison and a human xenobiotic metabolite. It is a member of arsonous acids and a one-carbon compound. It derives from an arsonous acid. It is a conjugate acid of a methylarsonite." +25271838,(R)-orciprenaline(1+) is an organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-orciprenaline. It is an enantiomer of a (S)-orciprenaline(1+). +135563662,"2-(1,3-benzothiazol-2-yl)-4-fluorophenol is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-fluoro-2-hydroxyphenyl group. It is a member of monofluorobenzenes, a member of benzothiazoles and a fluorophenol." +56927874,"19-hydroxyprostaglandin H2 is a prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, a bridged compound, an olefinic compound, an organic peroxide, an oxylipin and a secondary alcohol. It derives from a prostaglandin H2. It is a conjugate acid of a 19-hydroxyprostaglandin H2(1-)." +16058372,"1-octadecanoyl-2,3-dioleoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is octadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2." +51041987,"Fisetinidol-(4alpha,6)-gallocatechin is a ring assembly composed of fisetinidol and gallocatechin units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin and a ring assembly. It derives from a fisetinidol and a gallocatechin." +78300,"5-pyridoxolactone is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a furopyridine, a lactone and a member of phenols. It derives from a 5-pyridoxic acid." +24778756,"1-palmitoyl-2-hexanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and hexanoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a hexanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine." +9547009,"1-hexadecanoyl-2-(7Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 7Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid." +68540,Amiloride hydrochloride dihydrate is a hydrate that is the dihydrate of amiloride hydrochloride. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride hydrochloride. +138756157,"(9Z,11E)-9-hydroperoxyoctadeca-9,11-dienoic acid is a hydroperoxy fatty acid that is (9E,11E)-octadeca-9,11-dienoic acid carrying a hydroperoxy group at position 9. It is a lipid hydroperoxide, a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from a 9E,11E-octadecadienoic acid." +101280136,"Validoxylamine B is an amino cyclitol that is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl group. It is an amino cyclitol and a secondary amino compound. It is a conjugate acid of a validoxylamine B(1+)." +445969,L-threitol is the L-enantiomer of threitol. It has a role as an algal metabolite. It is an enantiomer of a D-threitol. +11954134,"9-hydroxy-2,6-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 4 and 8 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran." +433294,Lithium chloride is a metal chloride salt with a Li(+) counterion. It has a role as an antimanic drug. It is an inorganic chloride and a lithium salt. +98312,"Xanthommatin is an ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins. It is a conjugate acid of a xanthommatin(1-)." +1163034,"IWR-1-exo is a dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of IWR-1-endo. It has a role as an axin stabilizer. It is a dicarboximide and a bridged compound." +86290102,"Metazachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, a member of pyrazoles and an organosulfonic acid." +45266551,"(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA." +24796774,(3Z)-dec-3-en-1-ylsulfamate is an organic sulfamate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dec-3-en-1-ylsulfamic acid. +135612787,"5-methyldihydrofolic acid is a member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has a role as a mouse metabolite, a rat metabolite and a human xenobiotic metabolite." +52952524,"Pescaprein XXVII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid and a jalapinolic acid." +5283569,N-(17Z-hexacosenoyl)sphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid. +18461115,2-amino-2-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino and a hydroxy group at position 2. It has a role as a metabolite. It derives from a butyric acid. +5460820,L-tyrosinate(2-) is the L-enantiomer of tyrosinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosinate(2-). +9838356,"Dihydrogenistein is a hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has a role as a bacterial metabolite." +21158477,15(S)-HPETE(1-) is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 15(S)-HPETE. It is an enantiomer of a 15(R)-HPETE(1-). +56927803,DTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose. +17754130,"(S)-1,2-distearoylphosphatidylethanolaminium is an ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a (S)-1,2-distearoylphosphatidylethanolamine." +24778732,"1-hexadecanoyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid." +46878396,CDP-N-methylethanolamine(1-) is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is a conjugate base of a CDP-N-methylethanolamine. +70678931,"Alpha-D-Abep-(1->3)-alpha-D-Manp2Me-(1->3)-alpha-D-Glcp-(1->4)-beta-D-Glcp is a tetrasaccharide derivative comprised of abequose, mannose and two glucose residues in linear sequence, connected by alpha-linkages (1->3), (1->3) and (1->4), respectively, and with beta-configuration at the anomeric centre." +53477578,"N(2)-[3-(2-{2-[({1-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)amino]ethoxy}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide is a dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a dipeptide." +64965,"3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has a role as a dye and a colorimetric reagent. It contains a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium." +9859211,"Methoxyphenamine hydrochloride is the hydrochloride salt of methoxyphenamine, a beta-adrenergic receptor agonist that regulates norephinephrine and ephinephrinein concentrations. It is a member of amphetamines and a hydrochloride. It contains a methoxyphenamine." +62406,Triflic acid is a one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. It is a one-carbon compound and a perfluoroalkanesulfonic acid. It is a conjugate acid of a triflate. +9543989,"1,2,3-tripalmitoleoylglycerol is a triglyceride formed by acylation of the three hydroxy groups of glycerol with palmitoleic acid. It derives from a palmitoleic acid." +643963,"1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-)." +439444,"1D-myo-inositol 1,4-bisphosphate is a myo-inositol bisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4-bisphosphate(4-)." +4368810,2-chlorobenzoate is a chlorobenzoate carrying the chloro group at position 2. It has a role as a plant metabolite. It is a chlorobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-chlorobenzoic acid. +102515033,"1,2-ditetradecanoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a tetradecanoic acid." +21120281,"1D-myo-inositol 3,4-biphosphate(4-) is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,4-bisphosphate." +91852878,"Beta-D-GalpNAc-(1->6)-D-Galp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a D-tyrosine." +7006459,Gamma-Glu-Glu(2-) is a peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Glu. +25201670,Dihydrozeatin-9-N-glucoside-O-glucoside is an N-glycosyldihydrozeatin consisting of dihydrozeatin carrying two alpha-D-glucosyl on the oxygen and the nitrogen at position 9 in the purine ring. It has a role as an Arabidopsis thaliana metabolite. It is a N-glycosyldihydrozeatin and an alpha-D-glucoside. +78385,4-oxo-4-(2-thienyl)butyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid. +91972259,"Ketomycolic acid type-3 (XIII') is a class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a conjugate acid of a ketomycolate type-3 (XIII')." +118753622,"Cyclosporin A metabolite M9 is a cyclosporin A derivative that is cyclosporin A in which the N-methylleucine residues at positions 6 and 9 have both undergone oxidation by hydroxylation at the carbon bearing the two methyl groups, and in which while the N-methylleucine residue at position 4 has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M16." +2358,"DIMBOA is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It derives from a DIBOA." +439190,D-xylulose 5-phosphate is the D-enantiomer of xylulose 5-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 5-phosphate(2-). It is an enantiomer of a L-xylulose 5-phosphate. +72326,"Betulin is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has a role as a metabolite, an antiviral agent, an analgesic, an anti-inflammatory agent and an antineoplastic agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane." +131708315,"HP_dp10_0004 is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide." +71581254,"(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA." +118453695,"(SC,SS)-sulfoxaflor is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,RS)-sulfoxaflor." +16656802,"Halauxifen-methyl is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of monofluorobenzenes, a member of monochlorobenzenes, a monomethoxybenzene, an aminopyridine, a methyl ester, a chloropyridine and a biaryl. It derives from a halauxifen." +3609126,"Azocarmine G(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-phenyl-5-[(4-sulfophenyl)imino]-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid. It is a conjugate base of an azocarmine G free acid." +92136121,Chrome fast yellow 8GL(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of Chrome fast yellow 8GL (acid form). It is an organosulfonate oxoanion and a monohydroxybenzoate. It is a conjugate base of a Chrome fast yellow 8GL (acid form). +70680270,Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide. +6093252,"Calcium chloride hexahydrate is a hydrate that is the hexahydrate form of calcium chloride. It is a calcium salt, a hydrate, an inorganic chloride and a halide mineral. It contains a calcium dichloride." +9918692,"Ginsenoside F2 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a 12beta-hydroxy steroid and a beta-D-glucoside. It derives from a hydride of a dammarane." +9543123,"3-(2,3-dihydroxyphenyl)propanoate is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. It derives from a propionate. It is a conjugate base of a 3-(2,3-dihydroxyphenyl)propanoic acid." +91666356,"9'-hydroxyabscisic acid is an oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a (+)-abscisic acid." +5280716,"3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid is a dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group. It is a dicarboxylic acid, a primary alcohol and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-)." +69822,"Undecane-1,11-diol is a diol that is undecane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is a diol, an aliphatic alcohol and a primary alcohol." +70679020,"Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is an oligosaccharide sulfate, a trisaccharide derivative and a glucosamine oligosaccharide." +5283245,"Methyl (5S,6R,7R,14Z)-5,6,7,12-tetrakis(acetyloxy)-10-chloro-9-oxoprosta-10,14-dien-1-oate is a clavulone that is a chlorinated prostanoid isolated from marine corals. It is a clavulone, a methyl ester, an acetate ester and an alpha-chloroketone." +563,"3-(methylthio)propionic acid is a thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis. It has a role as a phytotoxin. It derives from a propionic acid. It is a conjugate acid of a 3-(methylthio)propionate." +444025,"Loteprednol etabonate is an etabonate ester, an 11beta-hydroxy steroid, a steroid ester, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a loteprednol." +9547124,"1,2-dihexanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a phosphatidylglycerol 12:0 in which the acyl groups at C-1 and C-2 are both hexanoyl. It is a phosphatidylglycerol 12:0 and a hexanoate ester." +24850658,"Termilignan B is an olefinic compound that is 2,3-dimethylbuta-1,3-diene substituted by a 4-hydroxyphenyl and a 1,3-benzodioxol-5-yl group. It has been isolated from Terminalia sericea. It has a role as an antibacterial agent and a plant metabolite. It is a member of benzodioxoles, a member of phenols and an olefinic compound." +44140605,Ir(Cn)2(acac) is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound. +3956225,Glycylglycine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide. +99290,"Meso-2,6-diaminopimelic acid is the meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes. It has a role as a human metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid dizwitterion." +91858268,"Delta(4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides, an alpha,beta-unsaturated monocarboxylic acid, an enol, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine." +71464604,"Ala-Val-Asp-Tyr is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-tyrosine." +12195450,"2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 5-position. It has a role as a fluorochrome. It derives from a fluorescein." +56927984,"Beta-L-IdopA2S-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has a role as a mouse metabolite." +46878476,2-(E)-O-feruloyl-D-galactarate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(E)-O-feruloyl-D-galactaric acid. +132472299,"Ketotifen fumarate is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has a role as an anti-asthmatic drug and a H1-receptor antagonist. It contains a fumarate(1-) and a ketotifen(1+)." +92136140,Chrome fast yellow 8GL is an organic sodium salt resulting from the formal condensation of Chrome fast yellow 8GL (acid form) with two equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Chrome fast yellow 8GL(2-). +440332,"Bis-beta-D-fructofuranose 1,2':2,3'-dianhydride is a sugar dianhydride obtained by the condensation of two units of beta-D-fructofuranose. It has a role as a metabolite. It derives from a beta-D-fructofuranose." +76308652,"Erucifoline is a pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, a pyrrolizine alkaloid, an olefinic compound, an organic heteropentacyclic compound, a tertiary amino compound, an epoxide and a primary alcohol. It derives from a senecionan." +83939,Paracetamol sulfate is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite. It is an aryl sulfate and a member of acetamides. It derives from a paracetamol. +26613,"3-hydroxyoctanoic acid is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. It is a 3-hydroxy monocarboxylic acid, a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from an octanoic acid. It is a conjugate acid of a 3-hydroxyoctanoate." +519382,"Oxidized Latia luciferin is a methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has a role as a member of oxidized luciferins. It is a methyl ketone and a Latia luciferin." +14768067,2-hydroxy-(indol-3-yl)acetic acid is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a member of indole-3-acetic acids and a member of hydroxyindoles. It is a conjugate acid of a 2-hydroxy-(indol-3-yl)acetate. It is a tautomer of a 2-oxindole-3-acetic acid. +129011032,"N-{alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-yl-NHC(O)[CH2CH2O]4CH2CH2NHC(O)CH2CH2}maleimide is a trisaccharide derivative in which a trisaccharide consisting of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with the glucosyl residue at the reducing end being linked glycosidically to the terminal amide nitrogen of 19-maleimido-17-oxo-4,7,10,13-tetraoxa-16-azanonadecan-1-amide. It is a trisaccharide derivative and a member of maleimides." +439954,6-amino-2-oxohexanoic acid is a 2-oxo monocarboxylic acid and an epsilon-amino acid. It has a role as a human metabolite. It derives from a hexanoic acid. It is a tautomer of a 6-amino-2-oxohexanoic acid zwitterion. +10177002,O-isobutyrylcarnitine is an O-acylcarnitine having isobutyryl as the acyl substituent. It has a role as a human metabolite. It derives from an isobutyric acid. +12813,"Gamma-decalactone is a gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone." +86290052,"Albomycin delta2 is an iron(III) hydroxamate in which desferrialbomycin delta2(3-) is complexed to iron(III). It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It contains a desferrialbomycin delta2(3-)." +11441,"2,4-dinitrobromobenzene is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups. It is an organobromine compound and a C-nitro compound." +5460988,Gadelaidic acid is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of a gadelaidate. +44284,Chrysen-1-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite. +26305,"Nodakenetin is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin." +68482,N-benzoylanthranilic acid is an amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoylanthranilate. +9951956,Alpha-D-Galp-(1->4)-beta-D-GlcpNAc is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose. +23665888,"Menadione sodium sulfonate is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. It contains a menadione sulfonate. It derives from a menadione." +126843475,"Cholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-)." +126456481,(24S)-hydroxycholesterol 3-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3-sulfate. +23674747,Karetazan-potassium is a potassium salt resulting from the reaction of equimolar amounts of karetazan and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a karetazan(1-). +45480562,"L-Thr-(N->6)-alpha-D-Galp6d3OAc-(1->3)-beta-D-GalpNAc is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has a role as an epitope. It is an amino disaccharide and a L-threonine derivative." +15560610,1-stearoyl-sn-glycerol is a 1-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 1-acyl group. It has a role as a plant metabolite. It is a 1-acyl-sn-glycerol and a 1-monostearoylglycerol. It is an enantiomer of a 3-stearoyl-sn-glycerol. +5460847,D-tryptophanate is the D-enantiomer of tryptophanate. It has a role as a bacterial metabolite. It is a conjugate base of a D-tryptophan. It is an enantiomer of a L-tryptophanate. +4654,"4-fluorophenylalanine is a phenylalanine derivative in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes." +44224029,"Aflatoxin B1 8,9-dihydrodiol is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. It derives from an aflatoxin B1." +1923,"Quinolin-8-ol is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. It has a role as an antibacterial agent, an iron chelator, an antiseptic drug and an antifungal agrochemical. It derives from a hydride of a quinoline." +12752563,"Methyl 3-hydroxypiperidine-1-carboxylate is a piperidinecarboxylate ester that is the methyl ester of 3-hydroxypiperidine-1-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester, a secondary alcohol and a carbamate ester." +90657436,(R)-2-hydroxyhexadecanoyl-CoA is a 2-hydroxyhexadecanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyhexadecanoic acid. It derives from a (R)-2-hydroxyhexadecanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoyl-CoA(4-). +23259303,"Trachelosperogenin B is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2alpha,3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a pentol. It derives from a hydride of an ursane." +86289596,"2-O,3-dimethylflaviolin-7-olate is an organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-O,3-dimethylflaviolin." +10825647,"Isonordoperoxide is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7S,8S stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of azulenes, an enone, an organic peroxide, a secondary alcohol and a sesquiterpenoid." +31593,"Benznidazole is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide." +10887808,Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0) is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(4-). +122391244,2beta-methylhop-17(21)-ene is a triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-17(21)-ene. +91853079,Alpha-L-Fucp-(1->6)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. It is a glycoside and a glycosylgalactose. It derives from an alpha-D-galactose and an alpha-L-fucose. +11528922,"Eunicea sesquiterpenoid 2 is a eudesmane sesquiterpenoid in which the eudesmane skeleton is substituted with an alpha-hydroxy group at C-1 (eudesmane numbering) and a methylidene group at C-4, and includes a lactone ring formed between C-12 and a beta-hydroxy group at C-6. It is isolated from Eunicea sp. and exhibits significant inhibitory effect upon the growth of the malarial parasite Plasmodium falciparum It has a role as a metabolite and an antimalarial. It is a eudesmane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone and a secondary alcohol." +45266574,"3-hydroxypimeloyl-CoA(5-) is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxypimeloyl-CoA." +251690,"2,4-dihydroxy-6-methylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has a role as an apoptosis inducer, an anti-inflammatory agent and a fungal metabolite." +5459787,"(2R,4S)-2,4-diaminopentanoate is a 2,4-diaminopentanoate that is the conjugate base of (2R,4S)-2,4-diaminopentanoic acid. It is a conjugate base of a (2R,4S)-2,4-diaminopentanoic acid." +25195447,Malachite green isothiocyanate cation is the iminium cation of malachite green isothiocyanate. It has a role as a fluorochrome. It is a tertiary amine and an iminium ion. +24892787,"3'-N-debenzoyl-2'-deoxytaxol is a taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group. It has a role as a metabolite. It is an acetate ester, a primary amino compound, a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a 3'-N-debenzoyltaxol. It is a conjugate base of a 3'-N-debenzoyl-2'-deoxytaxol(1+)." +98888,"N-(2-aminoethyl)-1-aziridine-ethanamine is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anticoronaviral agent. It is a member of aziridines, a secondary amino compound and a primary amino compound. It derives from a diethylenetriamine." +91850756,Beta-D-GalpNAc-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. +21859,"16-methylheptadecanoic acid is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a heptadecanoic acid." +6857470,"2-endo-hydroxy-1,8-cineole is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented endo (R configuration)." +15983960,"(+)-artemisinic alcohol is a monocarboxylic acid that is prop-2-en-1-ol acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It is a carbobicyclic compound, a sesquiterpenoid, a primary allylic alcohol and a member of octahydronaphthalenes." +6505803,"Tanespimycin is a 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has a role as an antineoplastic agent, a Hsp90 inhibitor and an apoptosis inducer. It is a secondary amino compound, an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones. It derives from a geldanamycin." +10420404,"N(4)-aminopropylspermidine is a polyazaalkane that is spermidine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermidine. It is a conjugate acid of a N(4)-aminopropylspermidine(4+)." +60823,"Atorvastatin is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an environmental contaminant and a xenobiotic. It is an aromatic amide, a member of monofluorobenzenes, a statin (synthetic), a dihydroxy monocarboxylic acid and a member of pyrroles. It derives from a heptanoic acid. It is a conjugate acid of an atorvastatin(1-)." +12921,"Sterculic acid is a long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It derives from an octadec-9-enoic acid." +12056760,"Flucarbazone-sodium is an organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It contains a flucarbazone(1-)." +135398651,IDP is a purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has a role as a fundamental metabolite. It is a purine ribonucleoside 5'-diphosphate and an inosine phosphate. It is a conjugate acid of an IDP(3-). +2771,"1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium." +105104,"U69593 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide." +126456444,"4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate It is an organophosphate oxoanion and a polyanionic polymer." +11556711,"Carfilzomib is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma It has a role as an antineoplastic agent and a proteasome inhibitor. It is a tetrapeptide, a member of morpholines and an epoxide." +57339329,"Ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate is a sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It derives from a hydride of a 5alpha-ergostane." +1550470,Ethyl sorbate is a fatty acid ester obtained by formal condensation of the carboxy group of sorbic acid and the hydroxy group of ethanol. It has a role as a metabolite. It derives from a sorbic acid. +57339539,"Gastrin-14 is one of the primary forms of gastrin that is a 14-membered peptide consisting of Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence. It is a gastrin and a peptidyl amide." +45480599,Beta-D-GlcpNAc-(1->3)-alpha-L-Rhap is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylrhamnose derivative. +6991987,"N-acetyl-D-methionine is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a D-methionine derivative, a N-acetyl-D-amino acid and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-D-methionine(1-). It is an enantiomer of a N-acetyl-L-methionine." +1474853,"Src Inhibitor-1 is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, an aromatic ether and a polyether." +149547,"Nigerone is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an Aspergillus metabolite and an antifungal agent. It is a biaryl, a benzochromenone and a member of phenols." +281,"Carbon monoxide is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human metabolite, a mouse metabolite, an EC 1.9.3.1 (cytochrome c oxidase) inhibitor and a mitochondrial respiratory-chain inhibitor. It is a one-carbon compound, a gas molecular entity and a carbon oxide. It is a conjugate base of a carbon monoxide(1+)." +38351,"Amikacin disulfate is an aminoglycoside sulfate salt obtained by combining amikacin with two molar equivalents of sulfuric acid. It has a role as an antibacterial drug, an antimicrobial agent and a nephrotoxin. It contains an amikacin(4+)." +94543,"Nonidet P-40 is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-octylphenol." +491709,"Cytonic acid B is a benzoate ester obtained by the formal condensation of the carboxy group of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a benzoate ester, a member of resorcinols and a monohydroxybenzoic acid. It derives from an olivetolic acid." +23736,"S,S-dimethyl-beta-propiothetin is a sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid. It has a role as an osmolyte and a marine metabolite." +101621543,"5''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol." +136187651,"O-5''-beta-D-galactosylqueuosine is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''. It is a 7-deazaguanine ribonucleoside, a beta-D-galactoside and a monosaccharide derivative. It derives from a queuosine." +91825602,"Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp is a heptasaccharide consisting of two alpha-maltotriose units linked (1->6), with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose." +21607153,Globostellatate C(1-) is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is a conjugate base of a globostellatic acid C. +40473143,"Prostaglandin F2beta(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2beta, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F2beta." +10403199,"Fenamidone is a member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the S-enantiomer). A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is an imidazolone, a carbohydrazide, an organic sulfide and an imidazole fungicide." +9570127,9-hydroxyoctadecanoic acid is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 9. It is a conjugate acid of a 9-hydroxyoctadecanoate. +57349632,"2-hydroxystearoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxystearic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxystearoyl-CoA(4-)." +91856865,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp. +518948,"2-sec-butyl-1,3-dioxolane is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is a dioxolane and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane." +129011022,Coenzyme F430 is a nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis. It has a role as a prosthetic group and a cofactor. It is a conjugate acid of a coenzyme F430(5-). +119458,"Cleistanthin B is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a beta-D-glucopyranosyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a member of cleistanthins, a beta-D-glucoside and a monosaccharide derivative." +4713,2-(2-amino-3-methoxyphenyl)chromen-4-one is a member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2' It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a monomethoxyflavone and an aromatic amine. +70678793,1-deoxymethylsphinganine is a bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. It is an amino alcohol and a sphingoid. It derives from a sphinganine. It is a conjugate base of a 1-deoxymethylsphinganine(1+). +145944461,"5-methylorsellinate is a dihydroxybenzoate that is the conjugate base of 5-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 5-methylorsellinic acid." +122198231,(1->3)-dodeca-beta-D-glucan is a (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence. It is an oligosaccharide and a (1->3)-beta-D-glucan. +8294,"3,7-dimethylocta-1,6-dien-3-yl acetate is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It derives from a linalool." +86289630,"(5alpha)-3-oxocholestan-26-oic acid is a cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is a cholestanoid, a member of dafachronic acids and a 3-oxo-5alpha-steroid." +57339323,Lanosteryl palmitate is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid. +135505743,"4-methylaeruginoic acid is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxylic acid substituted by a 2-hydroxyphenyl group at position 2 and a methyl group at position 4 (the 4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a monocarboxylic acid, a member of phenols and a member of 1,3-thiazoles." +12310161,"Gibberellin A6 is a C19-gibberellin, initially identified in Phaseolus coccineus and differing from gibberellin A1 by the conversion of the OH at C-2 (gibbane numbering) into an epoxide across C-2 and C-3. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid." +11966179,"(S)-3-hydroxypalmitoyl-CoA is a long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypalmitic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It derives from a palmitoyl-CoA and a (S)-3-hydroxypalmitic acid. It is a conjugate acid of a (S)-3-hydroxypalmitoyl-CoA(4-)." +522834,"2-acetyl-1-pyrroline is a pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has a role as a metabolite, a flavouring agent and a Maillard reaction product. It is a methyl ketone, a pyrroline and an acylimine." +135886615,"2-amino-6-(aminomethyl)-5-methylidene-4-oxo-1,4,5,6,7,8-hexahydropteridin-5-ium is an iminium ion with formula C8H13N6O, that is an intermediate in the biosynthesis of methanopterin by Methanocaldococcus jannaschii. It has a role as a bacterial metabolite." +51351786,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +439280,"5-hydroxy-L-tryptophan is the L-enantiomer of 5-hydroxytryptophan. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a 5-hydroxytryptophan, a hydroxy-L-tryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 5-hydroxy-D-tryptophan. It is a tautomer of a 5-hydroxy-L-tryptophan zwitterion." +65523,"Aminopropylcadaverine is a polyazaalkane that is the 1,4,11-triaza derivative of undecane. It has a role as an Escherichia coli metabolite. It is a polyazaalkane and a triamine. It is a conjugate base of an aminopropylcadaverine(3+)." +637516,(R)-1-phenylethanol is the (R)-enantiomer of 1-phenylethanol. It has a role as an animal metabolite. It is an enantiomer of a (S)-1-phenylethanol. +45281255,"UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-)." +441773,"Peonidin is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer and a metabolite. It is a conjugate acid of a peonidin(1-)." +16956,Ethyl violet cation is an iminium ion that is the cationic component of the histological dye 'ethyl violet'. It has a role as a fluorochrome and a histological dye. +62825,16-methylheptadecan-1-ol is a long-chain primary fatty alcohol that is heptadecan-1-ol substituted by a hydroxy group at position 1 and a methyl group at position 16. It derives from a heptadecan-1-ol. It derives from a hydride of a heptadecane. +5281744,"Riddelliine is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It derives from a senecionan." +3840,"Kojic acid is a pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a skin lightening agent, an EC 1.10.3.1 (catechol oxidase) inhibitor, an EC 1.10.3.2 (laccase) inhibitor, an EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and an EC 1.4.3.3 (D-amino-acid oxidase) inhibitor. It is an enol, a primary alcohol and a member of 4-pyranones. It derives from a hydride of a 4H-pyran." +69417,2-hydroxyoctadecanoic acid is a long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxyoctadecanoate. +71306327,"Nepalensinol D is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans." +25202985,N-(gamma-L-glutamyl)-L-alaninol zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol. +7067843,Bilirubin(2-) is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a bilirubin IXalpha. +101475306,Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol. +3083788,"Sideroxylin is a monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone." +129900392,"Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol is a polyprenyl phospho polysaccharide that consists of the polysaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(2-)." +46926211,"D-glucaro-1,5-lactone is a glucarolactone formed via intramolecular cyclocondensation of the 5-hydroxy and 1-carboxy groups of D-glucaric acid. It is a carbohydrate acid and a glucarolactone. It derives from a D-glucaric acid. It is a conjugate acid of a D-glucaro-1,5-lactone(1-)." +23584316,"Callophycoic acid H is a monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a diterpenoid, a monohydroxybenzoic acid and an organobromine compound." +440996,"N-acetyl-D-glucosamine 6-phosphate is an N-acyl-D-glucosamine 6-phosphate that is the N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glucosamine. It is a conjugate acid of a N-acetyl-D-glucosamine 6-phosphate(2-)." +10280735,"Edoxaban is a monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It is a monocarboxylic acid amide, a chloropyridine, a thiazolopyridine and a tertiary amino compound. It is a conjugate base of an edoxaban(1+)." +6080437,"2-(p-nitrophenyl)-4-ethoxymethyleneoxazol-5-one is a 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has a role as a hapten. It is a gamma-lactone and a member of 1,3-oxazoles." +6997366,(2E)-hexenoate is a monounsaturated fatty acid anion that is the conjugate base of (2E)-hexenoic acid. It has a role as a metabolite. It is a conjugate base of a (2E)-hexenoic acid. +1102,"Spermidine is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+)." +2733,"Chlorzoxazone is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound." +440435,"3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine is a glucosamine sulfate, a glycosylglucose derivative, a N-sulfoglucosamine and an amino disaccharide. It is a conjugate acid of a 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-)." +92136191,"(1S,2S,5R)-AH23848 hemicalcium salt is an organic calcium salt that is the hemicalcium salt of (1S,2S,5R)-AH23848. It contains a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848 hemicalcium salt." +12305894,"Acacic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane." +439176,"5'-S-methyl-5'-thioadenosine is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an adenosine." +60149,"Sertindole is a phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a phenylindole, an organofluorine compound, an organochlorine compound, a heteroarylpiperidine and an imidazolidinone." +9877761,"5-bromo-3-hydroxyindole is a member of the class of hydroxyindoles that is indoxyl carrying an additional bromo substituent at position 5. It has a role as a chromogenic compound. It is a member of hydroxyindoles, a bromoindole and a heteroaryl hydroxy compound. It derives from an indoxyl." +452544,"4alpha-phorbol 12,13-didecanoate is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding decanoate esters. A Trpv4-specific ligand. It has a role as a TRPV4 agonist. It is a phorbol ester, a decanoate ester, a tertiary alpha-hydroxy ketone, a diester and a primary allylic alcohol." +72193822,"(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-)." +91701,"2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid is a monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2. It is an aromatic ether, a monocarboxylic acid, an organofluorine compound and a member of pyridines." +10711092,"2'-deamino-2'-hydroxyparomamine is an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. It derives from a 2-deoxystreptamine. It is a conjugate base of a 2'-deamino-2'-hydroxyparomamine(2+)." +7017195,Gamma-Glu-His is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has a role as a mammalian metabolite. It is a conjugate acid of a gamma-Glu-His(1-). +71581105,"2-hydroxytetracosanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetracosanoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxytetracosanoyl-CoA." +6441014,"Asukamycin is a polyketide that is a member of the manumycin family of antibiotics and exhibits strong antibacterial, antifungal, and antineoplastic activities. Isolated from from the actinomycete bacterium Streptomyces nodosus subsp. asukaensis. It has a role as an antibacterial agent, an antifungal agent, an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an enamide, an epoxide, an organic heterobicyclic compound, a polyketide, a tertiary alcohol and a secondary carboxamide. It derives from a 4-hydroxyprotoasukamycin." +20397298,Triacetate(1-) is the conjugate base of triacetic acid; major species at pH 7.3. It is a conjugate base of a triacetic acid. +70679001,"Eribulin(1+) is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin." +12895787,"Campesterol 3-beta-D-glucoside is a sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches. It is a monosaccharide derivative and a sterol 3-beta-D-glucoside. It derives from a campesterol." +11960529,"Veliparib is a benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor." +71464567,3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(4-hydroxyphenyl)propionic acid. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-). +136227918,Triammine(dGMP)platinum is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of dGMP and one molecule of ammonia. +91828243,Beta-D-Galp6S-(1->3)-beta-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is an amino disaccharide and an oligosaccharide sulfate. +52921803,"(13Z,16Z,19Z,22Z)-octacosatetraenoic acid is a very long-chain omega-6 fatty acid that is octacosanoic acid having four double bonds located at positions 13, 16, 19, 22 (the 13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoate." +441443,"L-canaline is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a plant metabolite, an antineoplastic agent, an antimetabolite and a phytogenic insecticide. It derives from a L-homoserine. It is a tautomer of a L-canaline zwitterion." +71768094,"Vortioxetine(1+) is an organic cation that is the conjugate acid of vortioxetine, obtained by protonation of the secondary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vortioxetine." +25181189,"Jaspamide O is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and a substituted aniline." +131801222,"2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+) is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol." +71728421,"Exendin-3 is a 39-membered polypeptide consisting of His, Ser, Asp, Gly, Thr, Phe, Thr, Ser, Asp, Leu, Ser, Lys, Gln, Met, Glu, Glu, Glu, Ala, Val, Arg, Leu, Phe, Ile, Glu, Trp, Leu, Lys, Asn, Gly, Gly, Pro, Ser, Ser, Gly, Ala, Pro, Pro, Pro and Ser-NH2 residues joined in sequence. It is isolated from venom of the Gila monster lizard Heloderma horridum. It has a role as a glucagon-like peptide-1 receptor agonist and a metabolite." +46926269,UDP-N-acetyl-D-galactosamine(2-) is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an UDP-N-acetyl-D-galactosamine. +9400,"Dexamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has a role as a glucocorticoid receptor agonist. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a dexamethasone. It is a conjugate acid of a dexamethasone phosphate(2-)." +46878427,Luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] is a carbohydrate acid derivative anion that is the dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-). +51041307,"(22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraen-3-ol is a 3-hydroxy steroid that is (22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite." +46931142,"Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is an amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen." +9547170,Didecanoylphosphatidic acid is a phosphatidic acid in which both of the phosphatidyl acyl groups are specified as decanoyl. It is a phosphatidic acid and a decanoate ester. It is a conjugate acid of a didecanoylphosphatidate(2-). +5460772,D-prolinium is an optically active form of prolinium having D-configuration. It has a role as a human metabolite. It is a conjugate acid of a D-proline. It is an enantiomer of a L-prolinium. +72551433,DTDP-4-dehydro-6-deoxy-beta-D-gulose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-beta-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-beta-D-gulose. +656641,"Polidocanol is a hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group. It has a role as a nonionic surfactant, a hepatotoxic agent and a sclerotherapy agent. It derives from a nonaethylene glycol." +135566415,"4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol is a member of the class of 1,2-benzoxazoles carrying 2,4-dihydroxy-4-chlorophenyl and (2-morpholin-4-ylethyl)amino substituents at positions 3 and 5 respectively. It has a role as a Hsp90 inhibitor. It is a member of 1,2-benzoxazoles, a member of morpholines, a member of resorcinols, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic amine." +11132470,"DIMBOA glucoside is a cyclic hydroxamic acid that is DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is a cyclic hydroxamic acid, a benzoxazine and a beta-D-glucoside. It derives from a DIMBOA." +51041101,"Flavalin D is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, a cyclic ketone, an organic heterotricyclic compound and a sesquiterpenoid." +443627,"5-amino-5-deoxy-3-dehydroshikimic acid is a gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. It is a gamma-amino acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an enone and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid zwitterion." +24798709,"3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid. It derives from a cyclohexa-1,5-diene-1-carbonyl-CoA. It is a conjugate acid of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-)." +10475805,Prostaglandin H2 1-ethanolamide is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. It is a N-acylethanolamine and a prostaglandins H. It derives from a prostaglandin H2. +121596199,"Benazolin-dimethylammonium is an organoammonium salt resulting from the formal reaction of equimolar amounts of benazolin and dimethylamine. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as a herbicide, an agrochemical and a synthetic auxin. It contains a benazolin(1-) and a dimethylaminium." +71581052,"C17 sphingosine(1+) is a cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C17 sphingosine." +6398625,1H-arsole is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is a tautomer of a 3H-arsole and a 2H-arsole. +91825665,"(6Z,9Z,11E)-octadecatrienoyl-CoA(4-) is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA." +44559037,"(2S)-6-(gamma,gamma-dimethylallyl)-5,3'-dihydroxy-4'-methoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 3', a methoxy group at position 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is an extended flavonoid, a monomethoxyflavanone, a dihydroxyflavanone, a pyranochromane and a member of 4'-methoxyflavanones." +7057928,Cationic chitosan is polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3. It is a conjugate acid of a chitosan. +5280592,Presqualene diphosphate is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group. It has a role as a mouse metabolite. It is a triterpenyl phosphate and a triterpenoid. It is a conjugate acid of a presqualene diphosphate(3-). +10062749,2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose is a glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose. It is a hexuronic acid and a glycosylrhamnose. It is a conjugate acid of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-). +118796863,N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tetrapeptide L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-). +43032,"Midazolam hydrochloride is the hydrochloride salt of midazolam. It has a role as an anticonvulsant, an antineoplastic agent, an anxiolytic drug, an apoptosis inducer, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant and a sedative. It is an imidazobenzodiazepine and a hydrochloride. It contains a midazolam." +134716598,"Pse-(2->6)-beta-D-Glc-(1->6)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[Pse-(2->6)-beta-D-Glc-(1->6)]-beta-D-Gal-(1->3)-D-GalNAc is an amino octasaccharide consisting of two beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine disaccharide units linked beta(1->3), to each galactosyl residue of which is linked beta(1->6) a pseudaminyl-(2->6)-D-glucosyl branch. The molecule represents two of the repeat units of the exopolysaccharide of the the Gram negative pathogen Acinetobacter baumannii strain 54149, of which the majority of the repeat units contain the aforementioned linked pseudaminic acid moiety (PMID:29965749)." +45276920,"1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of guaiacols." +145729,DUDP is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyuridine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUDP(3-). +2763,"Ciprofibrate is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug." +5486615,"Myricetin 3'-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose." +71768076,"Chaetoglobosin Vb is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +11988368,"Camellianoside is a quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a quercetin O-glucoside, a trisaccharide derivative and a beta-D-glucoside." +122391242,"Tricin 4'-O-(threo-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(threo-beta-guaiacylglyceryl) ether in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a monohydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin and a (+)-(7S,8S)-guaiacylglycerol." +119058165,S-hexanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexanoyl-4'-phosphopantetheine. +57468560,"3,18-dihydroxyoctadecanoic acid is a dihydroxy monocarboxylic acid that consists of octadecanoic (stearic) acid bearing two hydroxy substituents at positions 3 and 18. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 3,18-dihydroxyoctadecanoate." +25257164,Beta-D-GalpNAc-(1->4)-D-GlcpNAc is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has a role as an epitope. +36709,"Promegestone is a progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group. It has a role as a progestin, a progesterone receptor agonist and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a hydride of an estrane." +10819,Perillyl alcohol is a limonene monoterpenoid consists of a cyclohexene ring substituted by a hydroxymethyl and a prop-1-en-2-yl group at positions 1 and 4 respectively. It is a constituent of a variety of essential oils including lavender. It has a role as a plant metabolite and a volatile oil component. +44229215,"Alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-) is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate." +24896703,"Aplysinoplide C is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a primary alcohol, a tertiary alcohol and a butenolide." +180632,"Eugenol sulfate is a phenylpropanoid that is eugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from a eugenol. It is a conjugate acid of a eugenol sulfate(1-)." +439193,"Isomaltose is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->6)-linkage. It has a role as a metabolite, a human metabolite and a mouse metabolite." +70678704,"1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine." +73264,"Reactive red 120 is a bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions. It has a role as a dye. It is a bis(azo) compound, a member of azobenzenes, a chloro-1,3,5-triazine, a diamino-1,3,5-triazine and a naphthalenesulfonic acid." +56927842,"Aminodeoxyfutalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aminodeoxyfutalosine." +50986246,"2,4-didehydro-3-deoxy-L-rhamnonic acid is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, while those at positions 2 and 4 have been oxidised to the corresponding ketones. It has a role as a bacterial metabolite. It is a hexonic acid and a ketoaldonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2,4-didehydro-3-deoxy-L-rhamnonate." +121596239,"N-acetyl-3-methyl-L-histidinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-3-methyl-L-histidine." +441381,"7-O-(beta-D-glucosyl)isovitexin is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isovitexin." +90658305,3beta-hydroxychol-5-en-24-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychol-5-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychol-5-en-24-oyl-CoA. +86075477,4-hydroxy-6-nonadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and nonadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound. +434,Pseudooxynicotine is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is a pyridine alkaloid and an aminoacylpyridine. It is a conjugate base of a pseudooxynicotinium(1+). +71728343,"Chamaejasmenin A is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones." +46931122,"1,2-di-O-[1-(14)C]-palmitoyl-sn-glycero-3-phosphocholine is a (14)C-modified compound that is the 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position. It has a role as an epitope. It is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) and a (14)C-modified compound." +50899956,"(-)-Alstolucine A, (rel)- is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite." +121396,"Carglumic acid is a urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia. It has a role as an orphan drug and a carbamylphosphate synthetase I activator. It is a N-acyl-L-glutamic acid and a member of ureas." +261075,Acetylstrophanthidin is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has a role as an anti-arrhythmia drug. It derives from a strophanthidin. +134692099,"Fusarithioamide A is a member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has a role as an antifungal agent, a fungal metabolite and an antineoplastic agent. It is a member of benzamides, an organic hydroxy compound, a thiol, a secondary carboxamide and a primary amino compound. It derives from a D-alanine." +9544011,"1-hexadecanoyl-2-[(9Z)-hexadecenoyl]-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2." +244084,"4,7-dioxooctanoic acid is a dioxo monocarboxylic acid that is caprylic acid with the two oxo groups at the 4- and 7-positions. It has a role as a metabolite. It derives from an octanoic acid." +19972,"Mitomycin A is a member of the family of mitomycins that exhibits antibiotic and antitumour properties as well as a high level of toxicity. It has a role as a toxin, an antimicrobial agent, an antineoplastic agent and an alkylating agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin A(1-)." +9817652,Tyr-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. It derives from a L-tyrosine and a L-aspartic acid. +25244291,"(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid is an optically active form of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid having R-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate." +189562,"(S,R,R,R)-nebivolol is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is a conjugate base of a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol." +49864133,"Physalin F is a physalin with antimalarial and antitumour activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent, an antileishmanial agent, an apoptosis inducer and an immunosuppressive agent. It is an enone, a lactone, a physalin and an epoxy steroid." +132282519,"Malacidin B is a homodetic cyclic peptide that is malacidin A in which the (2E,4Z)-8-methylnona-2,4-dienoyl group has been replaced by a (2E,4Z)-8-methyldeca-2,4-dienoyl group. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide." +136259617,"N(6)-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine is a D-lysine derivative in which D-lysine is substituted on N(6) by a (2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl group. It is a D-lysine derivative and a D-alpha-amino acid. It derives from a 2-aminopteridin-4(3H)-one." +71464505,"(9Z,12Z,15Z)-3-hydroxyoctadecatrienoylcarnitine is an O-acylcarnitine having (9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +86289162,"(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate is a hexacosapentaenoate that is the conjugate base of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid." +644105,UDP-beta-L-arabinopyranose is a UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre. It is a conjugate acid of an UDP-beta-L-arabinopyranose(2-). +124079395,"Pinen-10-yl vicianoside is a monoterpene glycoside with formula C21H34O10, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a monoterpene glycoside and a disaccharide derivative. It derives from a beta-pinene." +56927885,"(Z)-4-glutaramidostilbene is a stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid. It is a stilbenoid, a monocarboxylic acid and a dicarboxylic acid monoamide." +71728391,"1-myristoyl-2-oleoylglycerol is a 1,2-diglyceride with myristoyl and oleoyl as the two acyl groups. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride, a tetradecanoate ester and a diacylglycerol 32:1. It derives from an oleic acid." +70679181,N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +70680331,3-nitrotyramine zwitterion is a zwitterion obtained by transfer of a proton from the phenol to the amino group of 3-nitrotyramine; major species at pH 7.3 It is a tautomer of a 3-nitrotyramine. +24892770,DTDP-alpha-D-fucose is a dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. It derives from an alpha-D-fucose. It is a conjugate acid of a dTDP-alpha-D-fucose(2-). +2723922,Sodium ethoxide is an organic monosodium salt that has ethoxide as the counterion. It has a role as a nucleophilic reagent. It contains an ethoxide. +11892823,Ala-Pro zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is a tautomer of an Ala-Pro. +5459956,L-idonate is an optically active form of idonate having L-configuration; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a L-idonic acid. +129626698,"15,17(3)-seco-F430-17(3)-acid is a metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has a role as a bacterial metabolite. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a 15,17(3)-seco-F430-17(3)-acid(6-)." +5281950,"8-(1,1-dimethylallyl)galangin is a trihydroxyflavone that is galangin substituted by a 1,1-dimethylallyl moiety at position 8. It is isolated from the buds of Platanus acerifolia. It is a trihydroxyflavone and a member of flavonols. It derives from a galangin." +71464652,Dipivefrin(1+) is an ammonium ion resulting from the protonation of the amino group of dipivefrin. It is a conjugate acid of a dipivefrin. +75889,"Methylene green is an organic chloride salt having 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium as the counterion. It stains nuclei green and is sometimes used as a counterstain to red or purple primary stains. It has a role as a fluorochrome and a histological dye. It contains a 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium." +167298,"D-xylulose 1,5-bisphosphate is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-)." +91828261,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide." +9931891,"ACT-333679 is a member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an orphan drug, a platelet aggregation inhibitor, a prostacyclin receptor agonist, a vasodilator agent and a drug metabolite. It is an aromatic amine, an ether, a member of pyrazines, a sulfonamide, a tertiary amino compound and a monocarboxylic acid." +5479530,"Ceftriaxone is a third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and a drug allergen. It is a cephalosporin, a member of 1,2,4-triazines, a member of 1,3-thiazoles and an oxime O-ether. It is a conjugate acid of a ceftriaxone(1-)." +86289635,S. flexneri serotype 5a O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (35% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 5a and shows the most common repeating unit. It has a role as an antigen. +5461012,Palmitoleate is a hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a palmitoleic acid. +5312557,"(13Z,16Z,19Z)-docosatrienoic acid is a long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 13, 16 and 19 (the (13Z,16Z,19Z-geoisomer). It is an omega-3 fatty acid and a docosatrienoic acid. It is a conjugate acid of a (13Z,16Z,19Z)-docosatrienoate." +123630,"Tazobactam is a member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of penicillanic acids and a member of triazoles. It derives from a sulbactam. It is a conjugate acid of a tazobactam(1-)." +117964389,"Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3) It is a beta-D-glucoside and a tetrasaccharide derivative." +1249,"Flavan-3,3',4',5,5',7-hexol is a hydroxyflavan that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a secondary alcohol and a polyphenol." +3598,"Hexachlorophene is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an antiseptic drug, an acaricide, an antibacterial agent and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide." +71627216,"5-(2,2-diferuloylethen-1-yl)thalidomide is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is an aromatic ether, a dicarboximide, an enone, a member of isoindoles, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide." +440238,N(alpha)-gamma-L-glutamylhistamine is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. It derives from a histamine. It is a tautomer of a N(alpha)-gamma-L-glutamylhistamine zwitterion. +5281297,"Albafuran A is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 6 and a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 2. It has a role as a plant metabolite. It is a member of 1-benzofurans and a polyphenol." +3325,"Famotidine is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor." +69501207,"Fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of ferulic acid with one of the hydroxy groups of tartaric acid. It is an aromatic ether, a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 2,3-dihydroxybutanedioic acid." +86289246,1-tetradecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-tetradecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-tetradecylglycerone 3-phosphate. +6288,"L-threonine is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion." +126456492,16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide). +6183479,Fumarate(1-) is a hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has a role as a fundamental metabolite. It is a conjugate base of a fumaric acid. It is a conjugate acid of a fumarate(2-). +71306319,"Methylcobalamin is an alkylcob(III)alamin and a member of cobalamins. It has a role as a mouse metabolite, a cofactor and a human metabolite." +54691412,Trans-caffeate is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a trans-caffeic acid. +586807,"5-(4,5-dihydroxypentyl)uracil is a nucleobase analogue that is uracil substituted at position 5 by a 4,5-dihydroxypentyl group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleobase analogue, a glycol and a pyrimidone. It derives from a uracil." +5281631,Euxanthone is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols. +10892754,Coniferyl p-coumarate is a cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. It is a cinnamate ester and a member of guaiacols. It derives from a trans-4-coumaric acid and a coniferol. +440203,1-phospho-alpha-D-galacturonic acid is an uronic acid phosphate that is alpha-D-galacturonic acid carrying a phosphate group at position 1. It has a role as a plant metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-galacturonate(3-). +57339217,"[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid is a 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer). It is a 5-hydroxy monocarboxylic acid and an enol. It derives from an acetic acid. It is a conjugate acid of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate." +86290128,3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-) is the organophosphate oxoanion formed by proton loss from the phospho group of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate. It is a conjugate base of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate. +11407474,"N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide is a member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2 and by methoxy groups at positions 4 and 6. It is a member of pyrimidines, an aromatic ether, a sulfonamide, an organofluorine pesticide and a secondary alcohol." +51351677,Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide. +3437286,"Prohexadione(2-) is an organic anion derived from prohexadione by deprotonation of both the carboxy group and a hydroxy group of any of the enolate forms of the triketo moiety. The corresponding calcium salt, prohexadione-calcium, is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a conjugate base of a prohexadione." +70678994,Cobalt-precorrin-8(6-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-8. It is a conjugate base of a cobalt-precorrin-8. +52921894,"(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate." +71627212,"15-demethylaclacinomycin T is an anthracycline obtained by hydrolysis of the methyl ester group of aclacinomycin T. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 15-demethylaclacinomycin T zwitterion." +91849770,Alpha-D-GlcpN-(1->6)-D-GlcpN is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a primary amino compound. It derives from an alpha-D-glucosamine and a 2-amino-2-deoxy-D-glucopyranose. +5397220,"3-(2,4-dichlorophenyl)-7-hydroxy-4H-chromen-4-one is a member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is a member of 7-hydroxyisoflavones and a dichlorobenzene." +57391090,"Berkeleyone A is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a carbopolycyclic compound, a cyclic terpene ketone, a meroterpenoid, a diol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone." +107828,"Bensulfuron is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, bensulfuron-methyl) as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, an aromatic ether, a member of pyrimidines and a member of benzoic acids." +5188693,2-oxoglutarate(1-) is a dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid. It has a role as a fundamental metabolite. It derives from a glutarate(1-). It is a conjugate base of a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutarate(2-). +71464470,1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. +86290031,"(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoic acid is a polyunsaturated fatty acid that is icosanoic acid having unsaturation at positions 2, 5, 8, 11, 14 and 17. It has been found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid." +42607474,1-stearoyl-sn-glycero-3-phosphoserine is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphoserine(1-). +250402,"2,3-dihydroxybutanoic acid is a hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively. It has a role as a human metabolite." +31072,"Carbimazole is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones." +11306390,"Compound E is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a L-alanine derivative and a difluorobenzene." +23712,"N-(butan-2-yl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine." +167583,"Deuterium atom is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second). It contains a deuteron." +10028772,"Mycophenolic acid O-acyl-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid, a gamma-lactone, a member of phenols and a carboxylic ester. It derives from a mycophenolic acid and a beta-D-glucuronic acid. It is a conjugate acid of a mycophenolic acid O-acyl-glucuronide(1-)." +82143,"Cryptolepine is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has a role as an antimalarial, an antineoplastic agent, a plant metabolite, an anti-inflammatory agent and a cysteine protease inhibitor. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound and an indole alkaloid." +12816585,"(11S,16S)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16R)-misoprostol." +91845471,Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-D-Galp is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. +3017826,2-methylbutyl decanoate is a decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol. +132282482,Oscr#32-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#32. It derives from an oscr#32. It is a conjugate acid of an oscr#32-CoA(4-). +5461077,Isophthalate(1-) is a dicarboxylic acid monoanion that is the conjugate base of isophthalic acid. It is a conjugate base of an isophthalic acid. It is a conjugate acid of an isophthalate(2-). +71656137,"Borax is a hydrate that is the decahydrate form of disodium tetraborate. It has a role as a protective agent. It is a hydrate, an inorganic sodium salt, a tetraborate(2-) and a boron molecular entity. It contains a disodium tetraborate." +53356695,Trans-heme d hydroxychlorin gamma-spirolactone(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a trans-heme d hydroxychlorin gamma-spirolactone. +53356681,Alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Glcp is a trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages. Also known as alpha-nigerotriose. It is an alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp and a glucotriose. +160512,(+)-(S)-ar-turmerone is a sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a sesquiterpenoid and an enone. +71563,D-valine is the D-enantiomer of valine. It is a valine and a D-alpha-amino acid. It is a conjugate base of a D-valinium. It is a conjugate acid of a D-valinate. It is an enantiomer of a L-valine. It is a tautomer of a D-valine zwitterion. +115291,"Nickel(3+) is a nickel cation in which the nickel carries a triple positive charge. It is a metal cation allergen, a nickel cation and a monoatomic trication." +16755622,Deamido-NAD zwitterion is a nicotinic acid dinucleotide. It is a conjugate base of a deamido-NAD(+). It is a conjugate acid of a deamido-NAD(2-). +443781,2-deoxyribose 5-triphosphate is a 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. It derives from a 2-deoxy-D-ribose. +5280673,"Cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has a role as a mouse metabolite. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate." +135926548,Mo(=O)(=S)-molybdopterin cofactor(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Mo(=O)(=S)-molybdopterin cofactor; major species at pH 7.3. It is a conjugate base of a Mo(=O)(=S)-molybdopterin cofactor. +4303131,"[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is a member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of 3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-5-ol. It is an organofluorine compound, an aromatic amide, a tertiary alcohol, a pyrazolopyrimidine and a member of pyrazoles." +53356693,"Trans-heme d hydroxychlorin gamma-spirolactone is a metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, a monocarboxylic acid, an oxaspiro compound and a tertiary alcohol. It is a conjugate acid of a trans-heme d hydroxychlorin gamma-spirolactone(1-)." +53344595,"(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols." +9858940,"SB 505124 is a member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of imidazoles, a benzodioxole and a member of methylpyridines." +21889526,Alpha-aminobutyrate is an alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid. It has a role as a human metabolite. It is a conjugate base of an alpha-aminobutyric acid. +11086,O-aminoacetophenone is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has a role as a bacterial metabolite. It is a substituted aniline and a member of acetophenones. +60160562,Precorrin-7 is a precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of a precorrin-7(6-). +545303,"7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional tert-butyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone." +16048636,Silicon-28 atom is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon. +135886640,"Coelenterazine dioxetanone is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Oplophorus luciferin. It has a role as a member of oxidized luciferins. It is an aromatic amine, an organic peroxide, a polyphenol, an oxacycle, a member of pyrazines and a secondary amino compound. It derives from an Oplophorus luciferin." +145712530,"1-hydroxy-3-{[2-(1,1-dimethylallyl)-indol-3-yl]methyl}-4H,6H,7H,8H-pyrrolo[1,2-a]pyrazin-2-ium is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound." +164999,Cyanin chloride is a member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. It contains a cyanin. +129626788,"(2Z,6E)-hedycaryol is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It is a germacrane sesquiterpenoid and a tertiary alcohol." +5282947,"13-HODE is a HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has a role as a metabolite. It is a conjugate acid of a 13-HODE(1-)." +61808,"2-isopropyl-4-methylthiazole is a 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. It has a role as a flavouring agent and a Maillard reaction product." +4842,"Pipobroman is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-acylpiperazine, a tertiary carboxamide and an organobromine compound." +36679,"Isoproturon is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical." +137333889,"BI00036838 is a member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a member of oxindoles, an aromatic ketone, a methyl ketone and a member of hydrazines." +3698,"Amrinone is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor." +6992119,NAN 190(1+) is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a NAN 190. +70678614,"C20 3-dehydrosphinganine(1+) is a cationic sphingoid that is the conjugate acid of C20 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 3-dehydrosphinganine." +1549439,D-alanyl-D-serine is a dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen. It is a tautomer of a D-alanyl-D-serine zwitterion. +5281622,"Athyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether." +16759159,"NSC 23766 trihydrochloride is a hydrochloride resulting from the formal reaction of NSC 23766 with 3 mol eq. of hydrogen chloride. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, an apoptosis inducer and a muscarinic antagonist. It contains a NSC 23766." +45266718,(R)-1-pyrroline-5-carboxylate is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (R)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (S)-1-pyrroline-5-carboxylate. +56926206,"Withalongolide J is a withanolide saponin that consists of 22,26-epoxyergosta-5,24-dien-28-ol substituted by additional hydroxy groups at positions 1, 3 and 19, an oxo group at position 26 and a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 1-hydroxy steroid, a 19-hydroxy steroid, a beta-D-glucoside, an ergostanoid, a monosaccharide derivative, a withanolide saponin and a 3beta-hydroxy-Delta(5)-steroid." +145944476,"Methyl 2-[(3S)-9,10-dihydroxy-7-methoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate is this is compound 8 in pmid:31045362 It is a member of phenols, a naphtho-gamma-pyrone, a cyclic hemiketal and a heptaketide." +70678944,UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine. +11240651,Phosphoroselenoic acid is a phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH. +132472339,"(8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid." +66,"2,5-dichlorophenol is a dichlorophenol with the chloro substituents at positions 2 and 5. It has a role as a human xenobiotic metabolite." +6398629,Diarsene is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is an arsenic hydride and a member of diarsenes. +91741,"Hexaflumuron is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is a benzoylurea insecticide, an organofluorine insecticide, an organochlorine insecticide, a dichlorobenzene, a N-acylurea and an aromatic ether." +71581239,(9Z)-pentadecenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z)-pentadecenoyl-CoA. It is a conjugate base of a (9Z)-pentadecenoyl-CoA. +2157,"Amiodarone is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of 1-benzofurans, an organoiodine compound, an aromatic ketone and a tertiary amino compound." +9574101,"Ximelagatran is a member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has a role as an anticoagulant, a prodrug, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a member of azetidines, an amidoxime, a secondary amino compound, an ethyl ester, a carboxamide, a tertiary carboxamide and a secondary carboxamide. It derives from a melagatran. It is a tautomer of a ximelagatran (hydroxylamine form)." +67955,6-methyladenine is a methyladenine that is 9H-purin-6-amine substituted by a methyl group at the amino nitrogen. It has a role as a human metabolite. It is a 6-alkylaminopurine and a methyladenine. +45266659,2'-deoxymugineate is conjugate base of 2'-deoxymugineic acid. It is a tricarboxylic acid trianion and an amino acid zwitterion. It is a conjugate base of a 2'-deoxymugineic acid. +91666383,"CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol." +5283538,"1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. It derives from a glycerol." +25229579,SNIR2 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR2(1-). +867,"Malonic acid is an alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group. It has a role as a human metabolite. It is a conjugate acid of a malonate(1-)." +49852301,1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+) is a guanidinium ion that is the conjugate acid of 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; major species at pH 7.3. It is a conjugate acid of a 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol. +159772,4-guanidinobenzoic acid is benzoic acid substituted at the para position by a guanidino group. It is a member of guanidines and a member of benzoic acids. +21656293,2-oxononanoate is the anion of 2-oxononanoic acid. It derives from a nonanoate. It is a conjugate base of a 2-oxononanoic acid. +11439770,"Kadsurenin C is a neolignan with formula C21H26O5, originally isolated from Piper kadsura. It has a role as a plant metabolite and a platelet-activating factor receptor antagonist. It is an enone, a cyclic ketone, a bridged compound, a dimethoxybenzene, a carbobicyclic compound, a secondary alcohol and a neolignan." +121719,Pinocarvone is a bridged compound resulting from rearrangement of carvone. It has a role as a mouse metabolite. It is a bridged compound and a member of carvones. +738302,"N,N-dimethyl-N'-p-tolylsulfamide is a member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite." +14336535,"Cembrene C is a fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite. It is a diterpene, a macrocycle and a cycloalkatriene. It derives from a hydride of a cembrane." +5460160,(R)-4-dehydropantoic acid is the 4-dehydro derivative of (R)-pantoic acid. It is a 2-hydroxy monocarboxylic acid and an aldehyde. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-dehydropantoate. +129011090,"4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 4. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-)." +5283211,"Hepoxilin A3 is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a hepoxilin A3(1-)." +51351787,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man8GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +71581154,N-pentadecanoyl-15-methylhexadecasphing-4-enine is a N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 15 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +657298,"6-propyl-2-thiouracil is a pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has a role as an antithyroid drug, a carcinogenic agent, an antimetabolite, a hormone antagonist, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an antioxidant and an antidote to paracetamol poisoning. It derives from a uracil." +10207,Aloe emodin is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone and an aromatic primary alcohol. It derives from a chrysazin. +24848739,(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene is a spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one. It is an epoxide and a spiro compound. It derives from a hydride of a (4S)-limonene. +22859863,"N-hydroxy-L-valinate is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine. It is a N-hydroxy-alpha-amino-acid anion, a member of hydroxylamines and a monocarboxylic acid anion. It is a conjugate base of a N-hydroxy-L-valine." +72551491,"(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)." +6426949,Glu-Met is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-methionine. +5460172,Isocitrate(3-) is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isocitrate(2-). +45266597,Biotinyl-CoA(4-) is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a biotinyl-CoA. +119058147,"(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is 1,4,5,5a,6,9-hexahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,5aS,6R-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate." +49831709,"(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols." +5368821,"(4E,6E)-2,6-dimethylocta-2,4,6-triene is an ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). It has a role as a semiochemical." +57339254,Tetrahydrotyrosine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is a tautomer of a tetrahydrotyrosine. +643961,"1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-)." +91972251,Cis-3-hydroxy-D-proline zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of cis-3-hydroxy-D-proline; major species at pH 7.3 It is a tautomer of a cis-3-hydroxy-D-proline. +16722120,3-oxopentanoate is a member of oxopentanoates and a 3-oxo fatty acid anion. It is a conjugate base of a 3-oxopentanoic acid. +70698314,"Alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide comprised of a sequence of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked (1->3), (1->4) and (1->4), to the beta-D-mannose of which is (1->6)-linked a tetrasaccharide branch comprising N-acetyl-alpha-neuraminose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide." +21574990,"3,3',5-trihydroxybibenzyl is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3' and 5. It has a role as a plant metabolite. It is a member of resorcinols, a polyphenol and a diphenylethane. It derives from a hydride of a 1,2-dihydrostilbene." +118797971,2-aminobenzoylacetyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-aminobenzoylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetyl-CoA. +102044173,Oscr#13 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-8-oct-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It is a conjugate acid of an oscr#13(1-). +5210,Sibutramine is an organochlorine compound and a tertiary amino compound. It has a role as an anti-obesity agent and a serotonin uptake inhibitor. +9884593,(S)-fluoxetine hydrochloride is a hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine hydrochloride. +86290030,"Glucosyl-6beta-hydroxytestosterone is a steroid saponin that is 6beta-hydroxytestosterone attached to a alpha-D-glucopyranosyl residue at position 6 via glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 6beta-hydroxytestosterone." +92136134,6-hydro-beta-NADP(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NADP. +91825716,O-pivaloylcarnitine is a C5-acylcarnitine in which the acyl group specified is pivaloyl. It has a role as a metabolite. It derives from a pivalic acid. +101306927,3-[(Z)-2-isocyanovinyl]indole is a 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has a role as an antibacterial agent and a bacterial metabolite. +25201677,Glycolithocholate is a N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a glycolithocholic acid. +56926118,"Withalongolide G is a withanolide that is 2,3-dihydrowithaferin A substituted by a hydroxy group at position 19 and a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a steroid sulfate and an epoxy steroid. It derives from a withaferin A." +44259719,"3',5,7-trihydroxy-3,4',5'-trimethoxyflavone is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a myricetin." +16061105,"Prostaglandin F1alpha alcohol is a member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. It is a tetrol, a prostaglandins Falpha, a secondary allylic alcohol and a primary alcohol. It derives from a prostaglandin F1alpha." +70678877,"Beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol." +56927857,"N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) is an organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol." +56927798,N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative. +86211,"Ipconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a conazole fungicide and a triazole fungicide." +49792055,"Alpha-D-Kdo-4P-OAll is the 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." +135563685,"N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine." +233,Arsenate(2-) is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate base of an arsenate(1-). It is a conjugate acid of an arsenate(3-). +10255083,"Carminic acid is a tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. It has a role as an animal metabolite and a histological dye. It is a tetrahydroxyanthraquinone, a monocarboxylic acid and a C-glycosyl compound. It is a conjugate acid of a carminate(2-)." +45479374,"(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate is a decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-)." +131801215,"AZD1979 oxetane hydrolysis product is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979." +3553946,Benzathine(1+) is an ammonium ion derivative. It is a conjugate base of a benzathine(2+). It is a conjugate acid of a benzathine. +9548899,Formyl phosphate(1-) is an acyl monophosphate(1-). It is a conjugate base of a formyl dihydrogen phosphate. It is a conjugate acid of a formyl phosphate(2-). +135564751,"Pemetrexed disodium heptahydrate is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antimetabolite, an antineoplastic agent, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains a pemetrexed disodium." +91972201,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-{alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is a tetradecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the N-acetyl-beta-D-glucosamine residue at the reduciong end is linked (1->6) an L-fucosyl residue, and to the beta-D-mannose residue of which are linked N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units via (1->6) and (1->3) linkages respectively. It is a glucosamine oligosaccharide and an amino oligosaccharide." +442454,"Pinocembrin 7-rhamnosylglucoside is a flavanone glycoside that is pinocembrin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone, a neohesperidoside, a disaccharide derivative and a (2S)-flavan-4-one. It derives from a pinocembrin." +181817,"(S)-ketorolac is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has S configuration. While (S)-ketorolac is a COX1 and COX2 inhibitor, both enantiomers exhibit analgesic effects. Racemic ketorolac, known simply as ketorolac, is used (mainly as the tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-steroidal anti-inflammatory drug. It is an enantiomer of a (R)-ketorolac." +441,"3-hydroxybutyric acid is a straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics. It has a role as a human metabolite. It is a 3-hydroxy monocarboxylic acid, a hydroxybutyric acid and an (omega-1)-hydroxy fatty acid. It derives from a butyric acid. It is a conjugate acid of a 3-hydroxybutyrate." +49859706,"Isopentadecanoyl-CoA is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isopentadecanoic acid. It is a conjugate acid of an isopentadecanoyl-CoA(4-)." +46878393,Orotidine 5'-phosphate(3-) is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an orotidine 5'-phosphate. +444031,"Darifenacin is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of 1-benzofurans, a member of pyrrolidines and a monocarboxylic acid amide." +3445,"5-aminocyclohexa-1,3-diene-1-carboxylic acid is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid." +71296162,1-myristoyl-sn-glycerol 3-phosphate(2-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-myristoyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-myristoyl-sn-glycerol 3-phosphate. +49867156,Hexaammineiridium(3+) is an iridium coordination entity consisting of six amino groups bound to a central iridium atom. It is a trivalent inorganic cation and an iridium coordination entity. +4093,"Methacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. It derives from an acrylic acid. It is a conjugate acid of a methacrylate." +17134,Sulfadoxine is a sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial. It has a role as an antibacterial drug and an antimalarial. It is a sulfonamide and a member of pyrimidines. +24721373,"Rubusoside is a steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus. It has a role as a sweetening agent and a plant metabolite. It is a beta-D-glucoside, a tetracyclic diterpenoid, a bridged compound and a steviol glycoside. It derives from a steviol." +5281656,"Norathyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has a role as an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a member of xanthones and a polyphenol." +91852891,Alpha-L-Fucp-(1->6)-alpha-D-Glcp is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose. +136234286,"Formobactin is a cyclic hydroxamic acid derivative and antibiotic isolated from Nocardia sp. strain ND20. It exerts an inhibitory effect on lipid peroxidation and also has a potent protecting effect on neuronal cells. It has a role as an antimicrobial agent, a radical scavenger and a bacterial metabolite. It is a member of phenols, a carboxylic ester, a member of 1,3-oxazoles and a cyclic hydroxamic acid." +44482554,Vilanterol trifenate is a triphenylacetate salt obtained by combining vilanterol with one equivalent of triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a vilanterol(1+). +92810,"5alpha-pregnane-3,20-dione is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane." +10955174,"Patchouli alcohol is a carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.0(3,8)]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer). It is a tertiary alcohol, a sesquiterpenoid and a carbotricyclic compound." +71082903,"Methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has S configuration. It derives from a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate." +54758668,N(1)-aminopropylagmatine(3+) is a guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3. It is a conjugate acid of a N(1)-aminoaminopropylagmatine. +160007,"2-S-cysteinyl-DOPA is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa." +42626432,"ADP-D-ribose 1'',2''-cyclic phosphate is a ribose monophosphate. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1'',2''-cyclic phosphate(3-)." +122391304,N-[(9Z)-hexadecenoyl]glycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-[(9Z)-hexadecenoyl]glycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-[(9Z)-hexadecenoyl]glycine. +42613421,"N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]hexacosanamide is a fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is a fatty amide, an alpha-D-galactoside and a monosaccharide derivative. It derives from a hexacosanoic acid." +6531176,"UK-2B is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide." +44263324,5alpha-cholest-8-en-3-one is a cholestanoid that is 5alpha-cholest-8-ene substituted at position 3 by an oxo group. It is a 3-oxo steroid and a cholestanoid. +1017,Phthalic acid is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate. +71464591,"Ala-Val-Asp-His is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-histidine." +9543695,"1-palmitoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a hexadecanoic acid." +15938963,Thiamine(1+) diphosphate(3-) is dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as a cofactor. It is a conjugate base of a thiamine(1+) diphosphate. +5282610,"26-methylheptacosanoic acid is a methyl-branched fatty acid that is heptacosanoic acid substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a heptacosanoic acid." +53239789,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is an amino ctasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It has a role as a carbohydrate allergen. +25244004,"[5-(aminomethyl)-3-furyl]methyl phosphate is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an organic phosphate, a member of furans and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-)." +70679021,Cob(II)yrinate c monoamide(5-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is a conjugate base of a cob(II)yrinic acid c monoamide. +12110098,"4-bromophenyl 2,4-dibromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines." +6971046,4-methylene-L-glutamate(1-) is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate base of a 4-methylene-L-glutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(2-). +5281754,"Symphytine is a but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is a but-2-enoate ester and a member of pyrrolizines." +90659905,7-demethylmitomycin B(2-) is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin B(1-). +89881183,"Metyltetraprole is a member of the class of tetrazoles that is 1-methyl-4-phenyltetrazole in which the phenyl group has been substituted at positions 2 and 3 by [1-(p-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl and methyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria leaf blotch in wheat. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It is a member of tetrazoles, a pyrazole pesticide and a member of monochlorobenzenes." +9839306,Prallethrin is a member of cyclopropanes and a terminal acetylenic compound. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid. +127362,"35-amino-3-methylbacteriohopane-30,31,32,33,34-pentol is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a pentol." +18454345,"2-iminobutanoic acid is a dehydroamino acid that is 2-aminobutanoic acid in which the amino group has been oxidised to the corresponding imine. It is a dehydroamino acid, a ketimine and a monocarboxylic acid. It is a tautomer of a 2-iminobutanoic acid zwitterion, a 2-aminobut-2-enoic acid zwitterion and a 2-aminobut-2-enoic acid." +71464614,"Asn-Leu-Leu-Ser is a tetrapeptide composed of L-asparagine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-serine." +13243,4-nitrophenyl acetate is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a member of nitrobenzenes. It derives from a 4-nitrophenol. +7019081,Ile-His is a dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-isoleucine and a L-histidine. +9548661,Deoxycholate is a bile acid anion and a cholanic acid anion. It has a role as a human metabolite. It is a conjugate base of a deoxycholic acid. +21630866,"2,6-dimethylheptyl sulfate is an organosulfate oxoanion that is the conjugate base of 2,6-dimethylheptyl hydrogen sulfate. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a 2,6-dimethylheptyl hydrogen sulfate." +10321583,"Dysidine is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has a role as a metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is a secondary amino compound, an organosulfonic acid, a sesquiterpenoid, a member of monohydroxy-1,4-benzoquinones and a member of octahydronaphthalenes." +70679061,"3-hydroxyadipyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is a conjugate base of a 3-hydroxyadipyl-CoA." +82145,"2-bromohexadecanoic acid is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a bromo fatty acid, a straight-chain fatty acid, a long-chain fatty acid and a 2-bromocarboxylic acid. It derives from a hexadecanoic acid." +45266875,"3-bromomethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organobromine compound." +258956,"Acetylcaranine is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has a role as a plant metabolite. It is an acetate ester, an organic heteropentacyclic compound and an alkaloid. It derives from a caranine." +10458,"Tridecanedioic acid is an alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has a role as a metabolite." +46878382,Nicotinate D-ribonucleotide(2-) is dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid D-ribonucleotide. +31553,"Silibinin is a flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has a role as an antioxidant, an antineoplastic agent, a hepatoprotective agent and a plant metabolite. It is a flavonolignan, a polyphenol, an aromatic ether, a benzodioxine and a secondary alpha-hydroxy ketone." +121232660,2-isothiocyanatoethyl phosphate is a monoalkyl phosphate that is ethyl phosphate in which one of the methyl hydrogens has been replaced by an isothiocyanato group. It is an isothiocyanate and a monoalkyl phosphate. It derives from an ethyl dihydrogen phosphate. +5282903,2-hydroxypentadecanoic acid is a 2-hydroxy fatty acid that is pentadecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a pentadecanoic acid. +46926168,(2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-) is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid and a (2S)-2-ammonio-3-oxo-4-(phosphonatooxy)butanoate(2-). +51000598,"O-linoleoylcarnitine is an O-acylcarnitine having linoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine." +6971087,"(S)-2-hydroxybutyrate is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is a conjugate base of a (S)-2-hydroxybutyric acid." +25168304,"(R)-DRF053 is a member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines, a phenylpyridine, a secondary amino compound and a primary alcohol." +23426325,(3R)-3-hydroxy-8'-apo-beta-carotenol is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position. +5460303,Prephenate(2-) is a dicarboxylic acid dianion that is the conjugate base of prephenic acid; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a plant metabolite. It is a conjugate base of a prephenic acid. +91826564,(2R)-2-methyltetradecanoyl-CoA(4-) is a (2R)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2R)-2-methyltetradecanoyl-CoA; major species at pH 7.3 It is a (2R)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2R)-2-methyltetradecanoyl-CoA. +68707,"Letosteine is a dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. It has a role as a mucolytic. It is a dicarboxylic acid monoester, a thiazolidinemonocarboxylic acid and an aliphatic sulfide." +86289336,Oxiconazole(1+) is an imidazolium ion resulting from the protonation of the imidazole ring of oxiconazole. It is a conjugate acid of an oxiconazole. +5283452,"N-gondoylethanolamine is a fatty amide obtained by the formal condensation of (11Z)-eicosaenoic acid with ethanolamine. It has a role as a metabolite. It is a fatty amide, a N-acylethanolamine and a N-(monounsaturated fatty acyl)ethanolamine. It derives from an (11Z)-icos-11-enoic acid." +5280937,Prostaglandin E3 is a prostaglandins E. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin E3(1-). +70788996,"Dnp-Pro-Gln is a dipeptide consisting of L-proline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group." +5282035,"Narbonolide is a 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has a role as a metabolite. It is a macrolide and an enone." +448761,"2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+) is an organic cation obtained by protonation of the amino groups of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose." +25164094,ATTO 465-2 is a member of aminoacridines and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 465-2(1+). +340,3-methylcatechol is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite. +70679235,N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +5282036,"Narbomycin is a macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a narbomycin(1+)." +70679241,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc is a branched hexasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide." +68752,"Miroprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-a]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and a platelet aggregation inhibitor. It is an imidazopyridine and a monocarboxylic acid. It derives from a propionic acid." +91862745,Beta-D-Glcp-(1->2)-D-Xylp is a glycosylxylose that is D-xylopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a beta-D-glucose and a D-xylopyranose. +3696,"Imipramine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has a role as an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It derives from a hydride of a 5H-dibenzo[b,f]azepine." +18208,5-nitroimidazole is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound. +122198286,4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline. +7567105,Gibberellin A3(1-) is a gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3. It has a role as a plant metabolite. It is a conjugate base of a gibberellin A3. +57397680,"Quercetin 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from Vicia faba and Lotus edulis. It has a role as a plant metabolite. It is a quercetin O-glycoside, an alpha-L-rhamnoside, a beta-D-galactoside and a trihydroxyflavone." +25053702,"Metachromin T is a sesquiterpenoid that is 6,8-dimethoxy-2,2-dimethyl-2H-chromen-5-ol in which the hydrogen of one of the methyl groups at position 2 is replaced by a [(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]methyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a member of chromenes, a member of phenols and an aromatic ether." +4058,"Pethidine is a piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has a role as an opioid analgesic, a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an antispasmodic drug. It is an ethyl ester, a piperidinecarboxylate ester and a tertiary amino compound. It is a conjugate base of a pethidine(1+)." +9189,"Phenanthridine is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene, a member of phenanthridines and an azaarene." +86290075,"3,6-anhydro-L-galactonic acid is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of L-galactonic acid It has a role as a marine metabolite. It is an anhydrohexose and a carbohydrate acid. It derives from a L-galactonic acid." +70678719,Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0). +999,"Phenylacetic acid is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate." +70679119,"(3S,4S)-3-hydroxy-4-methyldecanoic acid is a 3-hydroxy monocarboxylic acid that is 3-hydroxydecanoic acid substituted by a methyl group at position 4 (the 3S,4S stereoisomer). It is a 3-hydroxy monocarboxylic acid, a medium-chain fatty acid, a branched-chain fatty acid and a hydroxy fatty acid. It derives from a decanoic acid." +9899,2-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes. +7497,"2-diethylaminoethanol is a member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. It is a member of ethanolamines, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine. It derives from a hydride of a triethylamine." +656689,"5-hydroxybisphenol A is a bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge. It derives from a bisphenol A." +134692088,"5-(undeca-3,5,7-trien-1-yl)-2-furyl hydrogen carbonate is a carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellasp. XL029. The configuration of the double bonds of the undecatrienyl group is not stated. It has a role as an antifungal agent and a fungal metabolite. It derives from a 5-(undeca-3,5,7-trien-1-yl)furan-2-ol." +91848046,"Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-alpha-D-GlcpNAc-(1->3)-D-Galp is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively. It is an oligosaccharide, a member of acetamides and an amino tetrasaccharide." +46173377,"8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-) is a carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid." +91862215,Alpha-D-Glcp-(1->6)-alpha-D-Galp is a disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose. +91826541,KGKGKGKGKGENPVVAFFKNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue. +72551536,"(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA." +121225520,"5-O-phosphono-2-deoxyribosyl-(3->5)-2,3-dideoxyribose is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2,3-dideoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite." +24794349,D-ribofuranose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose 5-phosphate. +71464628,"Asp-Leu-Thr-Ser is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-threonine and a L-serine." +56600875,"Griffithane C is a member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has a role as a plant metabolite. It is a member of catechols and a dimethoxybenzene." +441407,"Cortisol phosphate is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-)." +91854372,"Alpha-D-Glcp-(1->3)-?-D-Glcp-(1->2)-beta-D-Glcp is a glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is a glucotriose and a partially-defined glycan. It derives from a nigerose." +25244582,"Myristoyl-CoA(4-) is an acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a myristoyl-CoA." +5460281,D-citramalate(2-) is a citramalate(2-) that is the conjugate base of D-citramalic acid. It is a conjugate base of a D-citramalic acid. +72551545,"(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA." +64929,"Fenofibric acid is a monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a chlorobenzophenone, a monocarboxylic acid and an aromatic ketone." +3086599,"CGS-21680 is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and the hydrogen at position 2 on the adenine is replaced by a 4-(2-carboxyethyl)phenethylamino group. It has a role as an adenosine A2A receptor agonist and an anti-inflammatory agent. It is a member of adenosines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from an adenosine." +86309012,(S)-SKF 38393(1+) is an organic cation obtained by protonation of the secondary amino function of (S)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-SKF 38393. It is an enantiomer of a (R)-SKF 38393(1+). +25125248,"Trp-Ala-Asp is a tripeptide composed of L-tryptophan, L-alanine, and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-tryptophan, a L-alanine and a L-aspartic acid." +10484681,"Cumingianoside F is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, an epoxide, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol." +5281695,"Santin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone." +6328269,"Fosetyl-Al is an aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It contains a fosetyl(1-)." +25200896,N(2)-(3-carboxylatopropionyl)-L-citrullinate is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is a conjugate base of a N(2)-succinyl-L-citrulline. +25229585,3-hydroxytetracosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-CoA(4-). +5460756,(S)-3-phenyllactate is a (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid. It is a 3-phenyllactate and a (2S)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-phenyllactic acid. It is an enantiomer of a (R)-3-phenyllactate. +129626724,"6-deoxy-alpha-L-Talp2,4Ac2-(1->3)-beta-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside." +86290078,1-stearoylglycerone 3-phosphate(2-) is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-stearoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoylglycerone 3-phosphate. +12315005,"Roburic acid is a tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an olefinic compound and a monocarboxylic acid." +51351717,Lipid IIA is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-). +11914,(R)-mandelic acid is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid. +11141474,"Beta-D-Galp-(1->3)-D-Xylp is a disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a beta-D-galactoside and a glycosylxylose. It derives from a D-xylopyranose." +10192176,Cyclosporin A metabolite M10 is a cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1. +69785,Perfluorooctanesulfonamide is a perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has a role as a persistent organic pollutant. It is a sulfonamide and a perfluorinated compound. +6932020,Quinoline-4-carboxylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. It is a conjugate base of a quinoline-4-carboxylic acid. +25244122,Decaprenol phosphate(2-) is dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a decaprenol phosphate. +56656555,"Rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol." +4241719,"2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It derives from a fluorescein." +65562,"Cordycepin triphosphate is a purine ribonucleoside 5'-triphosphate. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It derives from a cordycepin." +1549441,Ala-Asn is a dipeptide composed of L-alanine and L-asparagine units joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-asparagine. +5460301,"Quinolinate(2-) is a pyridinedicarboxylate and a quinolinate. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a quinolinate(1-)." +135774241,Guanosine 2'-monophosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of guanosine 2'-monophosphate. It is a conjugate base of a guanosine 2'-monophosphate. +52921590,"N(6)-(L-homocysteinyl)-L-lysyl-L-alanine is a tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine." +71581243,(9Z)-heptadecenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z)-heptadecenoyl-CoA. It is a conjugate base of a (9Z)-heptadecenoyl-CoA. +14514,"2-acetyl-5-methylfuran is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone." +24970869,"Alisiaquinol is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, an organic heteropentacyclic compound, a cyclic hemiketal and a polyphenol. It derives from a naphthalene-1,4-diol." +10126189,"Sepantronium is an organic cation that is 1-(2-methoxyethyl)-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione in which the nitrogen at position 3 of the napthoimidazole moiety has been alkylated by a pyrazin-2-ylmethyl group." +86102,"1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol." +56927800,"Mycinamicin IV(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group." +57344538,Alpha-L-Fucp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a trisaccharide consisting that is beta-lactose in which the hydroxy group at the 3' position has been converted into the corresponding alpha-L-fucopyranosyl derivative. It derives from a beta-lactose and an alpha-L-fucose. +42608400,"Cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a cholesterol ester with the acyl group as (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenyl. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid." +12442849,"Soyasapogenol A is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It derives from a hydride of an oleanane." +84088,"Hydrocortamate is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It derives from a cortisone." +5461047,3-hydroxy-3-methylglutarate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has a role as a human metabolite and a plant metabolite. It derives from a glutarate(1-). It is a conjugate base of a 3-hydroxy-3-methylglutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(2-). +23678860,"Lissamine flavine FF is an organic sodium salt having 6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonate as the counterion. It is used as the displacement dye in the yellowsolve I method for fibrin. It has a role as a histological dye. It contains a lissamine flavine FF(1-)." +6918120,"Cilofungin is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug." +91857950,"Beta-D-GclpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)]-D-Manp is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Manp, a N-acetyl-beta-D-glucosamine and a D-mannopyranose." +9812534,Plitidepsin is a didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-L-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate Aplidium albicans. It has a role as a marine metabolite and an antineoplastic agent. +444390,2-O-sulfo-alpha-L-idopyranuronic acid is a carbohydrate acid derivative that is alpha-L-iduronic acid in which the hydroxy group at position 2 has been converted into the correspondinghydrogen sullfate derivative. It is a carbohydrate sulfate and a carbohydrate acid derivative. +3034380,"Diafenthiuron is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has a role as an oxidative phosphorylation inhibitor and a proinsecticide. It is a thiourea acaricide, a thiourea insecticide and an aromatic ether. It derives from a diphenyl ether." +56927977,"4,8-dimethylnonanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid. It is a medium-chain fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a 4,8-dimethylnonanoic acid. It is a conjugate acid of a 4,8-dimethylnonanoyl-CoA(4-)." +1048,1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole. +72193816,"(2E,11Z)-icosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z)-icosadienoyl-CoA(4-)." +2294,"5,5-diethylbarbituric acid is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen." +136262918,WO2-molybdopterin cofactor(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of WO2-molybdopterin cofactor. It is a conjugate base of a WO2-molybdopterin cofactor. +92489511,L-alanyl-L-phenylalanyl-L-proline 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-phenylalanyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide. +70789030,Ins-1-P-Cer(d18:0/18:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). It derives from a N-octodecanoylsphinganine. +6337039,"Lithium-6 atom is the stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1." +49859722,(5Z)-icosenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z)-icosenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-icosenoyl-CoA. +53468693,"Aspergillusone A is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, a secondary alcohol and a methyl ester." +70697886,"6,8-dimethylisogenistein is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 2' and methyl group at positions 6 and 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 2'-hydroxyisoflavones." +91845673,"Beta-D-GlcpNAc-(1->4)-[beta-D-Manp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine." +97321,"7-deaza-cAMP is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group. It is a N-glycosylpyrrolopyrimidine, a ribonucleotide and a nucleoside 3',5'-cyclic phosphate. It derives from a tubercidin." +9260,Pyrimidine is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a member of pyrimidines and a diazine. +23396613,Diorcinol is an aromatic ether that is diphenyl ether in which both phenyl groups are substituted at position 3 by a hydroxy group and at position 5 by a methyl group. It has a role as a metabolite. It is an aromatic ether and a member of phenols. +53356761,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0)." +71627232,"(11Z,14Z,17Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z)-icosatrienoyl-CoA." +46931113,Erythro-5-phosphonatoooxy-L-lysinium(1-) is conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3. It is a conjugate base of an erythro-5-phosphonooxy-L-lysine. +91828251,"Beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl(1->6) linear tetrasaccharide chain [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide." +56927878,Methiothepin(2+) is a doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methiothepin. +5283444,"N-(11Z,14Z)-eicosadienoylethanolamine is a fatty amide obtained by the formal condensation of (11Z,14Z)-eicosadienoic acid with ethanolamine. It has a role as a metabolite. It is a N-acylethanolamine, a fatty amide and a N-(polyunsaturated fatty acyl)ethanolamine. It derives from an (11Z,14Z)-icosadienoic acid." +11954112,"3beta,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone is a naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups. It is a delta-lactone, a secondary alcohol, a naphthochromene and an oxo seco-steroid." +439750,"N-formyl-L-methionine is a L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has a role as a metabolite. It is a proteinogenic amino acid, a N-formyl amino acid and a L-methionine derivative. It is a conjugate acid of a N-formyl-L-methioninate." +9837243,Brivaracetam is a non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has a role as an anticonvulsant. It is a gamma-lactam and a non-proteinogenic amino acid derivative. It derives from a L-alpha-aminobutyric acid. +6176,CTP is a pyrimidine ribonucleoside 5'-triphosphate and a cytidine 5'-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a CTP(4-) and a CTP(3-). +10263052,"(2R)-2,6-dimethylheptyl hydrogen sulfate is the (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2R)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl hydrogen sulfate." +2477,"Buspirone is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+)." +22020874,"2,3,5,6-tetrachlorophenolate is a phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function. It is a conjugate base of a 2,3,5,6-tetrachlorophenol." +132472331,"(6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid." +79784,"N-tris(hydroxymethyl)methylglycine is a Good's buffer substance, pKa = 8.15 at 20 ℃. It derives from a member of tris and a glycine. It is a tautomer of a N-tris(hydroxymethyl)methylammonioacetate." +70683648,"ELQ-271 is a member of the class of quinolones that is 2-methylquinolin-4(1H)-one in which the hydrogen at position 3 is replaced by a 4-[4-(trifluoromethoxy)phenoxy]phenyl group. A potent inhibitor of Toxoplasma gondii growth. It has a role as an antiparasitic agent. It is a quinolone, an aromatic ether and an organofluorine compound." +53262700,"5'-epichaetoviridin A is an azaphilone that is the 5'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol." +24892803,"(-)-threo-isodihomocitric acid is a tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of a (-)-threo-isodihomocitrate(3-)." +71581193,"(R)-3-hydroxytetradecanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytetradecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoyl-CoA(4-)." +10247837,"Myrsinoic acid C is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a carboxy group at position 6, a hydroxy group at position 3, a methyl and a 4-methylpent-3-en-1-yl group at position 2 and a prenyl group at position 8 (the 2S,3S stereoisomer). Isolated from in Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of chromanes, a monocarboxylic acid and a secondary alcohol." +644225,N-(indole-3-acetyl)-L-alanine is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine. It is an indoleacetic acid amide conjugate and a N-acyl-L-alanine. +49852304,"3-hydroxyquininium is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-hydroxyquinine." +54675762,12-dehydrotetracycline is the 12-dehydro derivative of tetracycline. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 12-dehydrotetracycline zwitterion. +5377655,Palmityl oleate is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It derives from an oleic acid and a hexadecan-1-ol. +12035,"N-acetyl-L-cysteine is an N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. It has a role as an antiinfective agent, an antioxidant, an antiviral drug, an antidote to paracetamol poisoning, a vulnerary, a mucolytic, a human metabolite and a radical scavenger. It is a L-cysteine derivative, an acetylcysteine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-cysteinate." +49852353,"2,3-dihydro-3-oxoanthranilic acid is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is an oxo carboxylic acid and an amino acid. It is a conjugate acid of a 2,3-dihydro-3-oxoanthranilate. It is a tautomer of a 3-hydroxyanthranilic acid." +2783936,4-(hydroxymethylphosphinyl)-2-oxobutyric acid is a butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a 4-(hydroxymethylphosphinyl)-2-oxobutyrate. +91825586,"5'-UAUGUACACUACA-3' is a synthetic RNA fragment comprised of five adenosine, one guanosine, four uridine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A." +5364941,"(E)-non-2-en-1-ol is a medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has a role as a flavouring agent, a plant metabolite and a pheromone. It is a medium-chain primary fatty alcohol, a primary allylic alcohol and a volatile organic compound." +56951732,"Ins-1-P-Cer(d18:0/2-OH-26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxyhexacosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-26:0)(1-)." +12520,(R)-10-hydroxyoctadecanoic acid is a hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of a (R)-10-hydroxyoctadecanoate. +8113,Diethanolamine is a member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has a role as a human xenobiotic metabolite. It derives from an ethanolamine. +328,4-hydroxymandelic acid is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate. +76325940,"Oxonitine is a diterpene alkaloid with formula C33H43NO12, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a member of formamides and a triol. It derives from a hydride of an aconitane." +9959583,Ro 48-8071 fumarate is a fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It contains a fumarate(1-) and a Ro 48-8071(1+). +56928006,"(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-)." +86289497,"1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 40:6 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine." +11966280,Tellurocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a tellurocyanate. It is a tautomer of an isotellurocyanic acid. +46878528,"Methylglyoxal-lysine dimer is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid." +7121,"3,4-dimethoxybenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has a role as a plant metabolite and an allergen. It derives from a hydride of a benzoic acid." +37175,"1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is a member of imidazoles, an ether and a dichlorobenzene." +42607418,"1,2-di-O-myristoyl-sn-glycero-3-phosphosulfocholine is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen. It is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine and a tetradecanoate ester." +70697864,"Gummiferaoside C is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane." +44176402,"Texas red DHPE(1-) is an anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound, an organosulfonate oxoanion and a phosphatidylethanolamine." +129626624,"13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid." +16130199,"Enfuvirtide is a synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has a role as a HIV fusion inhibitor." +5282367,Menatetrenone is a menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has a role as a bone density conservation agent and a human metabolite. +91825678,3-methylindolyl precursor of nosiheptide is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide and an azamacrocycle. +86289318,Luteolin 7-O-beta-D-glucosiduronate(2-) is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronic acid. +86289259,1-linoleoylglycerone 3-phosphate is a 1-acylglycerone 3-phosphate in which the acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoylglycerone 3-phosphate(2-). +56639109,"5alpha-androstane-3alpha,17beta-diol disulfate is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol disulfate anion and a 5alpha-androstane-3alpha,17beta-diol disulfate(2-)." +11655056,"Furowanin B is a hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a tertiary alcohol." +57412183,"Stryvomitine is a monoterpenoid indole alkaloid with formula C22H22N2O3, isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an olefinic compound, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a cyclic ketone." +9835143,Asn-His is a dipeptide composed of L-asparagine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-histidine. +9732,4-fluorophenol is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes. +4790,"Phorate is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from an (ethylsulfanyl)methanethiol." +45266502,Carboprost tromethamine is the tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It contains a carboprost(1-) and a member of Htris. +52926587,"1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +52931193,N-heneicosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the acyl group specified is heneicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid. +13526,"Demeton-S-methyl is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an acaricide, an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-(ethylsulfanyl)ethanethiol." +29859,Cincreasin is a member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 6 by a bromo group. It is a benzoxazole and an organobromine compound. +2733531,"Geneticin is an aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells. It has a role as an antiinfective agent, an antiparasitic agent, an antiprotozoal drug and a coccidiostat." +458937,"Hoffman's violet free base is a aromatic amine, the hydrochloride salt of which is the histological dye 'Hoffman's violet' (used as a specific stain for animal chromosomes). It has a role as a histological dye and a fluorochrome. It is an imine, a secondary amino compound, an aromatic amine and an olefinic compound. It is a conjugate base of a Hoffman's violet(1+)." +44575057,1-heptadecanoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-sn-glycero-3-phosphate(2-). +46224543,4-nitrophenyl methylphosphonate is a C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has a role as an epitope. It is a C-nitro compound and an organophosphonate oxoanion. +91855305,"Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp." +122391313,"(5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate is an icosanoid anion that is the conjugate base of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a long-chain fatty acid anion and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid." +439995,D-galactopyranose 1-phosphate is a D-galactose phosphate that consists of D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has a role as a human metabolite and a fundamental metabolite. It derives from an aldehydo-D-galactose and a D-galactose. +71581162,"(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA." +7848,Propane-1-thiol is an alkanethiol that is propane substituted by a thiol group at position 1. It has a role as a plant metabolite. +11493665,"Fenpyrazamine is a pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrazolone, a thioester and a primary amino compound." +183115,"Trans-3-hydroxycotinine beta-D-glucuronide is a beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines and a member of pyrrolidin-2-ones. It derives from a trans-3-hydroxycotinine. It is a conjugate acid of a trans-3-hydroxycotinine beta-D-glucuronide(1-)." +135565635,"Torkinib is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a member of phenols, a member of hydroxyindoles, a biaryl, an aromatic amine and a primary amino compound." +83944,Acetaminophen O-beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It derives from a paracetamol and a beta-D-glucuronic acid. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate. +70678963,Eurysterol A(1-) is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol A sulfonic acid. It is a conjugate base of a eurysterol A sulfonic acid. +90659085,"(2E,4E)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a trans,trans-2,4-dienoyl-CoA. It is a conjugate acid of a (2E,4E)-tetradecadienoyl-CoA(4-)." +11658860,"Lorcaserin is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has a role as an appetite depressant and an anti-obesity agent. It is an organochlorine compound and a benzazepine." +6857477,Pentetate(1-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetic acid. It is a conjugate acid of a pentetate(2-). +121969,"Myo-inositol 1,3,4,6-tetrakisphosphate is a myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,6-tetrakisphosphate(8-)." +56600270,"1,3-dihydroxy-6-methoxy-2-methyl-9,10-anthraquinone is a member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone." +6070438,4-(sulfooxy)-cinnamic acid is an aryl sulfate that is (2E)-3-phenylprop-2-enoic acid which is substituted by a sulfooxy group at position 4. It is produced by the seagrass Zostera marina and has very promising antifouling potential against several micro- and macrofouling organisms. It has a role as an antifouling biocide and a plant metabolite. It is an aryl sulfate and a member of cinnamic acids. +73571,"Sakuranetin is a flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an antimycobacterial drug and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a flavonoid phytoalexin, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +7059571,"3',5'-cyclic AMP(1-) is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic AMP." +444034,"Dihydroergocristine mesylate is the methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It has a role as a vasodilator agent and an alpha-adrenergic antagonist. It contains a dihydroergocristine." +91825627,4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 3-methyl-2-oxoheptadecyl group. +5851439,"Cinidon ethyl is a carboxylic ester and organochlorine compound that is the ethyl ester of cinidon. It has a role as a herbicide. It is a member of isoindoles, a member of monochlorobenzenes and an ethyl ester." +11292790,"(+)-makassaric acid is a meroterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite and a protein kinase inhibitor. It is a meroterpenoid, a carbotricyclic compound and a monohydroxybenzoic acid." +7021185,4-oxo-4-(pyridin-3-yl)butanoate is a carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3. It is a conjugate base of a 4-oxo-4-(pyridin-3-yl)butanoic acid. +44229076,"4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate is a polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate zwitterion." +132472345,"(8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid." +86583386,"2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-) is an organosulfate oxoanion that is the conjugate base of 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose." +91666406,N-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-oleoyl-sn-glycero-3-phosphoethanolamine. +70698198,"1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma comosa. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol." +145944421,"Alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-beta-D-GlcN-O[CH2]6SH is a linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside." +16685708,Lead diacetate is a lead coordination entity in which a central lead(2+) atom is coordinated to two acetate ions. It has a role as an insecticide. It contains a lead(2+). +44140590,"5-carboxy-X-rhodamine triethylammonium salt is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an organoammonium salt. It contains a 5-carboxy-X-rhodamine and a triethylammonium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium." +5281807,Puerarin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a hydroxyisoflavone. It derives from an isoflavone. +5460844,D-tryptophanyl radical is the D-enantiomer of tryptophanyl radical. It has a role as a bacterial metabolite. It is a D-amino acid radical and a tryptophanyl radical. It derives from a D-tryptophan. It is a conjugate base of a D-tryptophanyl radical cation. It is an enantiomer of a L-tryptophanyl radical. +134160272,"3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dimyristoyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae." +11902993,His-Pro zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Pro. Major species at pH 7.3. It is a tautomer of a His-Pro. +1241,"N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols and a tertiary amino compound. It is a conjugate acid of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)." +5280727,15-dehydro-prostaglandin D2 is the 15-dehydro derivative of prostaglandin D2. It derives from a prostaglandin D2. It is a conjugate acid of a 15-dehydro-prostaglandin D2(1-). +6992000,L-methionine sulfoximine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-methionine sulfoximine; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfoximine. +53354806,"Prenylcandidusin A is a member of the class of dibenzofurans that is candidusin A substituted by a prenyl group at position 3 of the phenyl ring substituent. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans. It derives from a candidusin A." +131708295,Ent-copal-8-ol diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of ent-copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of an ent-copal-8-ol diphosphate. +119376,"GR 113808 is an indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}methanesulfonamide. It has a role as a serotonergic antagonist. It is an indolyl carboxylate ester, a member of piperidines and a sulfonamide." +24779494,2-oleoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:1 in which the acyl group is specified as oleoyl and is located at position 2. It is an oleoyl-sn-glycero-3-phosphocholine and a 2-acyl-sn-glycero-3-phosphocholine. It derives from an oleic acid. +11870469,Scopolamine(1+) is the ammonium ion resulting from the protonation of the amino group of scopolamine. It is a conjugate acid of a scopolamine. +969491,"Dieldrin is an organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin. It has a role as a xenobiotic and a carcinogenic agent. It is an organochlorine insecticide, an organochlorine compound and an epoxide. It derives from an aldrin." +161500,5-amino-1-(5-phospho-beta-D-ribosyl)imidazole is a 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. It has a role as a bacterial metabolite. It is a 1-(phosphoribosyl)imidazole and an aminoimidazole. It is a conjugate acid of a 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium. +4228010,Ethylenebis(dithiocarbamate) is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of ethylenebis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of an ethylenebis(dithiocarbamic acid). +14213215,"Rataniaphenol III is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-methoxy-4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a NF-kappaB inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a monomethoxybenzene." +129626662,"11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 20-hydroxy-11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, an icosanoid anion and a polyunsaturated fatty acid anion. It derives from an 11,12-EET(1-). It is a conjugate base of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoic acid." +70680298,8-oxo-dADP(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dADP. It is a conjugate base of an 8-oxo-dADP. +67128951,"Myricetin 4'-O-alpha-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose." +10953,5-valerolactone is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It derives from a hydride of an oxane. +52924864,"1-docosanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a docosanoic acid and a tetradecanoic acid." +6097028,"Ammonium sulfate is an inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280℃) white solid which is very soluble in water (70.6 g/100 g water at 0℃; 103.8 g/100 g water at 100℃), it is widely used as a fertilizer for alkaline soils. It has a role as a fertilizer. It is an ammonium salt and an inorganic sulfate salt." +49852303,UDP-N-acetylmuramate(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramic acid. +92105,N(tele)-methyl-L-histidine is a L-histidine derivative in which the methyl group is at N(tele)-position. It has a role as a human metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. +71297928,"Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with an unspecified configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide." +71768129,4-O-(beta-L-Araf)-cis-L-Hyp zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp. +124985,"Hypothiocyanous acid is a sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has a role as an oxidising agent, an antiviral agent, an antibacterial agent, an antifungal agent, a rat metabolite and a human metabolite. It is a one-carbon compound and a sulfur oxoacid." +5289369,Alpha-Neup5Ac-(2->6)-beta-D-Galp is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. It has a role as an epitope. +25246079,"2-hydroxyethylphosphonic acid(1-) is an organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxyethylphosphonic acid." +10429233,"Dihydrocurcumin is a beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. It has a role as a metabolite. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid. It derives from a curcumin." +14275348,"1,2-di-[(9Z)-hexadecenoyl]glycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 32:2. It derives from a palmitoleic acid." +40469134,"Doxorubicin(1+) is an anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a doxorubicin." +23615341,D-mannitol 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is a conjugate base of a D-mannitol 1-phosphate. +4234297,Hexachlororhodate(3-) is a perchlorometallate anion having six chlorines and rhodium(III) as the metal component. It is a rhodium coordination entity and a perchlorometallate anion. +86583393,"3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid." +70679079,N-nonadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +91826555,4-hydroxybenzoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 4-hydroxybenzoyl-AMP. +56927901,"Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway." +9794659,8-(methylsulfinyl)octyl isothiocyanate is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane. +51394521,"(+)-Tau-muurolol is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is a cadinane sesquiterpenoid and a member of octahydronaphthalenes. It is an enantiomer of a (-)-Tau-muurolol." +13711947,"Beta-casomorphin-6 (human) is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a beta-casomorphin-6 (human)(1-)." +8969,"Yohimbine is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It derives from a yohimbic acid." +14355861,"Premnaspirodiene is a spiro compound that is vetispirane that has been dehydrogenated to introduce a double bond position 6-7 and in which the isopropyl subsbstituent has been replaced by a prop-1-en-2-yl group (the 2R,5S,10R isomer). It has a role as a plant metabolite. It is a spiro compound and a sesquiterpene. It derives from a hydride of a vetispirane." +656603,"Flutropium is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a carboxylic ester, a quaternary ammonium ion, a tertiary alcohol, an azabicycloalkane and an organofluorine compound." +44140627,"BODIPY R6G is a BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene." +9548907,"Luzonial A is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a trans-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, an aldehyde, a cyclic ether, a secondary alcohol, a member of phenols, an iridoid monoterpenoid, a tertiary alcohol and an organic heterobicyclic compound. It derives from a trans-4-coumaric acid." +86290115,(S)-sertaconazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+). +122198230,"7alpha-hydroxy-3-oxo-4-cholestenoate is a steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a conjugate base of a 7alpha-hydroxy-3-oxo-4-cholestenoic acid." +121225555,N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronate] is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronic acid]; major species at pH 7.3. It is a carbohydrate acid derivative anion and a polyanionic polymer. It derives from a hyaluronate. +6454188,"1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine is a dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl and the glycerol core has sn stereochemistry with the phosphoethanolamine unit at position 3. It has a role as a microarray analysis reagent." +135398612,"(7,8-dihydropterin-6-yl)methyl diphosphate is a tetrahydropterin that is the O-diphospho derivative of 2-amino-4-oxo-6-hydroxymethyl-3,4,7,8-tetrahydropterin. It is a pterin phosphate and a tetrahydropterin. It contains a diphosphate group. It is a conjugate acid of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-). It is a tautomer of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate." +62302,"Tartrazine acid is a pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is an azo compound, a member of pyrazoles, a monocarboxylic acid and an arenesulfonic acid. It is a conjugate acid of a tartrazine(3-)." +66418,"15alpha-hydroxyestradiol is a 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane." +13964946,"Neopentyl glycosyl pyrrole is a pyrrole having neopentyl-, formyl- and 1,2,3-trihydroxypropyl groups at positions 1-, 2- and 3- respectively. It is a member of pyrroles and a triol." +9548610,2-amino-5-oxohexanoate is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 2-amino-5-oxohexanoic acid. +136041722,"5,10-methylenetetrahydrofolate heptaglutamate is a macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolic acid." +25245449,Farnesyl triphosphate(3-) is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate base of a farnesyl triphosphate. It is a conjugate acid of a farnesyl triphosphate(4-). +44260128,N-(17Z-hexacosenoyl)-sphingosine-1-phosphocholine is a N-hexacosenoylsphingosine-1-phosphocholine consisting of sphingosine as the sphingoid base acylated at the N atom by a (17Z)-hexacosenoyl group. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid. +135903092,DY-634 is an organic trisodium salt having 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-634(3-). +21158474,12(S)-HPETE(1-) is conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 12(S)-HPETE. +86290104,"Dimethachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It is a metabolite of the herbicide dimethachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid." +122198193,"Viscumneoside VII is a viscumneoside that is viscumneoside IV in which the hydroxy group at position 2 of the glucosyl moiety has been converted to the corresponding beta-D-apifuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a viscumneoside IV, a 3-hydroxy-3-methylglutaric acid, a beta-D-apiose and a rhamnacene." +1502069,(S)-piperazine-2-carboxylic acid is a piperazine-2-carboxylic acid having (S)-configuration. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is an enantiomer of a (R)-piperazine-2-carboxylic acid. It is a tautomer of a (S)-piperazine-2-carboxylic acid zwitterion. +7367,"(trichloromethyl)benzene is an organochlorine compound that is toluene in which all three hydrogens of the methyl group have been replaced by chlorines. It is used as an intermediate in organic synthesis and dye chemistry. It has a role as a carcinogenic agent. It is a member of benzenes, a volatile organic compound and an organochlorine compound." +114839,3-deoxyglucosone is a deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is a deoxyketohexose and a deoxyglucose. +121596229,"5alpha-pregnane-3beta,20alpha-diol disulfate(2-) is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate." +6930479,Indol-3-ylmethylamine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of indol-3-ylmethylamine; major species at pH 7.3. It is a conjugate acid of an indol-3-ylmethylamine. +107735,"Pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It derives from a propionate. It is a conjugate base of a pyruvic acid." +10470,Octacosanoic acid is a straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of an octacosanoate. +5460765,"Beta-D-fructofuranose 1,6-bisphosphate(4-) is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of beta-D-fructofuranose 1,6-bisphosphate. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 1,6-bisphosphate." +99148,"Atromentin is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has a role as a fungal metabolite, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a biological pigment, an anticoagulant, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It is a member of dihydroxy-1,4-benzoquinones and a polyphenol. It is a conjugate acid of an atromentin(1-)." +5282348,"Beta-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has a role as a plant metabolite. It is a tocotrienol and a vitamin E." +11446863,"3,4-dimethyl-1H-pyrazole phosphate is a phosphate salt obtained by reacting 3,4-dimethyl-1H-pyrazole with one equivalent of phosphoric acid. It is a nitrification inhibitor and when used on crops, it prevents nitrogen loss from soil, increases nitrogen use efficiency, and boosts crop yields. It has a role as a nitrification inhibitor. It contains a 3,4-dimethyl-1H-pyrazole." +86289755,"Icas#21 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,12R)-12-hydroxytridec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#21 and a (2E,12R)-12-hydroxytridec-2-enoic acid." +8134,2-(2-methoxyethoxy)ethanol is a hydroxypolyether that is the monomethyl ether derivative of diethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether and a diether. It derives from a diethylene glycol. +1194,1-piperideine-2-carboxylic acid is a piperidinemonocarboxylic acid. It is a conjugate acid of a 1-piperideine-2-carboxylate. It is a tautomer of a 1-piperideine-2-carboxylic acid zwitterion. +25246243,N(6)-acetyl-N(6)-hydroxy-L-lysine zwitterion is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6)-acetyl-N(6)-hydroxy-L-lysine. +854019,"(-)-cotinine is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has a role as a biomarker, an antidepressant, a plant metabolite and a human xenobiotic metabolite. It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones." +70678653,"(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4-)." +6099959,Trimagnesium dicitrate is a magnesium salt composed of magnesium and citrate ions in a 3:2 ratio. It has a role as a laxative. It contains a citrate(3-). +90657258,2-hydroxy-(indol-3-yl)acetate is an indol-3-yl carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-hydroxy-(indol-3-yl)acetic acid. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate base of a 2-hydroxy-(indol-3-yl)acetic acid. +1549099,N-acetyl-L-glutamate(2-) is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-acetyl-L-glutamate(1-). +70679139,N-docosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +90659799,Beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/18:0) is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid. +110992,"3-chloro-L-tyrosine is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid." +40469136,Ertapenem(1-) is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is a conjugate base of an ertapenem. +447805,D-erythro-isocitric acid is the D-erythro-stereoisomer of isocitric acid. It is a conjugate acid of a D-erythro-isocitrate(3-). It is an enantiomer of a L-erythro-isocitric acid. +75249,1-undecyne is a terminal acetylenic compound that is undecane carrying a triple bond at position1. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne. +136093827,Epoxyqueuine is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. It is an epoxide and a pyrrolopyrimidine. It derives from a queuine. It is a conjugate base of an epoxyqueuine(1+). +53239697,"[6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3 is an amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues." +95609,"4-hydroxyhexan-3-one is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone." +2728,"Chlorpropham is a carbamate ester that is the isopropyl ester of 3-chlorophenylcarbamic acid. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester, a member of benzenes and a member of monochlorobenzenes." +457964,"Aphidicolin is a tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication. It has a role as an antimicrobial agent, an antiviral drug, an antineoplastic agent, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a DNA synthesis inhibitor, an apoptosis inducer and a fungal metabolite." +86289427,"9-HOTrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 9-HOTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9-HOTrE." +46700819,"Jasplakinolide Q is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide and a member of indoles." +160237,"Cirsiliol is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone." +5460842,"Tryptophanium is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of a tryptophan." +164630,"Butrin is a flavanone glycoside that is butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a butin." +46906068,Ac-Asp-N(6)-(5-chloropentanoyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide. +53297473,Saxagliptin hydrate is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin. +25201713,Leachianone G(1-) is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a leachianone G. +72551502,"(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA." +6475745,"Val-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-valine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a L-valine and a 3-aminoalanine." +124079385,"Beta-D-glucosyl-(1<->1')-N-henicosanoyl-(4E,14Z)-sphingadienine is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and a henicosanoic acid." +83933,"Erythromycin C is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide A. It is a conjugate base of an erythromycin C(1+)." +70698357,"(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA." +3082234,"3-keto-alpha,alpha-trehalose is a keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position. It is a keto-disaccharide and a glycosyl glycoside." +70678913,"Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to each N-acetyl-beta-D-glucosamine residue, (1->3)-linked to the reducing-end GlcNAc and (1->4)linked to the GlcNAc at the non-reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide." +68760,"Brodimoprim is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent and an antibacterial drug. It is an aminopyrimidine, a member of bromobenzenes and a member of methoxybenzenes." +70697917,"5-methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen is a member of the class of psoralens that is psoralen substituted by a methoxy group at position 4 and a [(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy group at position 9. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-2 and 5-lipooxygenase. It has a role as a metabolite, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of psoralens, an aromatic ether and a secondary alcohol. It derives from a psoralen." +5280659,Pentaprenyl diphosphate is a polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +3037582,Galactaric acid is a hexaric acid resulting from formal oxidative ring cleavage of galactose. It has a role as a human metabolite. It is a conjugate acid of a galactarate(1-) and a galactaric acid anion. +135563647,Isonocardicin A(2-) is an oxime anion that is the major structure of isonocardicin A at pH 7.3. It is a dicarboxylic acid dianion and an oxime anion. It is a conjugate base of an isonocardicin A(1-). +54671714,"(1R,5R,6S,7R,8S,10R)-8-hydroxy-4-oxopseudoguai-2(3),11(13)-dien-12,6-olide is a pseudoguaianolide isolated from the aerial parts of Inula hupehensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, an organic heterotricyclic compound, a cyclic ketone and a secondary alcohol." +25246169,"Validone 7-phosphate is a cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. It is a cyclitol phosphate, a triol and a hydroxycyclohexanone. It derives from a validone. It is a conjugate acid of a validone 7-phosphate(2-)." +11146967,1-(1Z-hexadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid. +45266804,"Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc is a trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +442159,"Alangimarckine is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 as well as a hydroxy group at position 9. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a member of beta-carbolines, a secondary amino compound, a tertiary amino compound and a member of phenols. It derives from a tubulosan." +13566,But-3-yn-1-ol is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols. +71296173,"(3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation is an organic cation that is the conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol, obtained by selective protonation of the 4-hydroxy group. It is a conjugate acid of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol." +40488827,"(13Z,16Z,19Z)-docosatrienoate is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a docosatrienoate. It is a conjugate base of a (13Z,16Z,19Z)-docosatrienoic acid." +71728365,"Phe-Ala-Gly is a tripeptide composed of L-phenylalanine, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a glycine." +54675775,"Dehydro-D-arabinono-1,4-lactone is a gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has a role as a cofactor, an antioxidant and a fungal metabolite. It is a conjugate acid of a dehydro-D-arabinono-1,4-lactone(1-)." +440550,"L-glutamate methyl ester is a L-glutamyl ester that is the alpha-methyl ester derivative of L-glutamic acid. It is a dicarboxylic acid monoester, a methyl ester and a L-glutamyl ester." +70789017,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a further alpha-D-mannosyl residue. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide." +86290023,"(3Z)-dec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z)-dec-3-en-1-yl hydrogen sulfate." +122391343,"(4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid." +57339292,(S)-malyl alpha-D-glucosaminide(1-) is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of (S)-malyl alpha-D-glucosaminide; major species at pH 7.3. It is an organic molecular entity and a carbohydrate acid derivative anion. +5281255,"Isobavachalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as an antibacterial agent, a platelet aggregation inhibitor and a metabolite. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone." +123692,"1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+)." +25200966,4-(3-methylbut-2-enyl)-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-tryptophan; major species at pH 7.3. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-tryptophan. +91611,"1,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion." +132472310,"(8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate." +5090,"Rofecoxib is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide." +45268122,"Gemini-0072 is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a hydroxycalciol, a deuterated compound, an organofluorine compound and a tetrol." +56598467,"Loniphenyruviridoside B, (rel)- is a 2-oxo monocarboxylic acid. It has a role as a metabolite. It derives from a pyruvic acid." +13111892,(14R)-14-hydroxypentadecanoic acid is an (omega-1)-hydroxy fatty acid that is pentadecanoic acid in which the 14-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a pentadecanoic acid. +440308,"1,2,6-tris-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It derives from a gallic acid and a beta-D-glucose." +122198237,(R)-PGJ2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGJ2-S-glutathione conjugate. +5862,"L-cysteine is an optically active form of cysteine having L-configuration. It has a role as a flour treatment agent, a human metabolite and an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It is a serine family amino acid, a proteinogenic amino acid, a cysteine and a L-alpha-amino acid. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine. It is a tautomer of a L-cysteine zwitterion." +5257090,"Annomontine is an alkaloid that is beta-carboline substituted at position C-1 by a 2-aminopyrimidin-4-yl moiety. An antiparasitic agent found in Annona montana and Annona foteida. It has a role as a metabolite and an antiparasitic agent. It is an alkaloid, a member of beta-carbolines and an aminopyrimidine. It derives from a beta-carboline and a pyrimidin-2-amine." +70678593,"Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-)." +72551522,"(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-)." +49859680,"2,5-dihydroxybenzoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,5-dihydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoyl-CoA(4-)." +23584315,"Callophycoic acid F is an organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a diterpenoid and an organic heterobicyclic compound." +70679039,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino tetrasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +7009565,"Gamma-Glu-Leu(1-) is a peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Leu." +11954069,"7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene is a glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group. It has a role as a mouse metabolite. It derives from a hydride of a benzo[a]pyrene." +5283853,"Beta-muricholic acid is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have beta configuration. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a beta-muricholate." +24798694,5-oxo-furan-2-acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-oxo-furan-2-acetic acid. It is an acyl-CoA and a gamma-lactone. It derives from an adipoyl-CoA. +736186,"Isoferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant." +135398576,GDP-alpha-D-mannuronic acid is a GDP-D-mannuronic acid in which the anomeric centre of the mannuronic acid fragment has alpha-configuration. It is a conjugate acid of a GDP-alpha-D-mannuronate. +70698349,"(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA." +56837663,Beta-D-galactosyl-(1<->1')-N-hexadecanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +75918,"Fast yellow is an organic sodium salt that is 4-aminoazobenzene-3,4'-disulfonic acid in which the protons of both of the sulfo groups have been replaced by sodium ions. It is used as a biological stain. It was formerly used as a food coloring agent (E105), but its use in food or drinks is now forbidden. It has a role as a histological dye. It contains a 4-aminoazobenzene-3,4'-disulfonate." +104865,"Bosentan is a sulfonamide, a member of pyrimidines and a primary alcohol. It has a role as an antihypertensive agent and an endothelin receptor antagonist." +22057616,"2-oxohept-4-ene-1,7-dioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a 2-oxohept-4-ene-1,7-dioic acid. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioate." +136168052,N(7)-methylguanosine 5'-phosphate is a guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a 7-methylguanosine 5'-phosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-phosphate(1-). +71598538,"3-lauroyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-monolauroylglycerol, a 3-acyl-sn-glycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-sn-glycerol." +6321425,"22,23-dihydroavermectin B1b is a macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. It is a macrocyclic lactone and a spiroketal. It derives from an avermectin B1b." +3162,"Doxylamine is a member of pyridines and a tertiary amine. It has a role as a histamine antagonist, a cholinergic antagonist, a sedative, an antiemetic, a H1-receptor antagonist, an anti-allergic agent and an antitussive." +5733,"Zomepirac is a member of pyrroles, a member of monochlorobenzenes, a monocarboxylic acid and an aromatic ketone. It has a role as a non-steroidal anti-inflammatory drug and a cardiovascular drug. It derives from an acetic acid." +20843367,Isobutylglucosinolate is an alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid. It is a conjugate base of an isobutylglucosinolic acid. +36691075,N-acetyl-D-glutaminate is the conjugate base of N(2)-acetyl-D-glutamine; major species at pH 7.3. It is a conjugate base of a N(2)-acetyl-D-glutamine. It is an enantiomer of a N-acetyl-L-glutaminate. +11257,"Monoacetyldapsone is a secondary carboxamide resulting from acetylation of one of the amino groups of dapsone. It is a sulfone, an anilide, a secondary carboxamide and a member of acetamides. It derives from a dapsone." +6452640,4alpha-methyl-5alpha-cholest-8-en-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid. +447918,Menaquinol-7 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor. +9862886,"5-HETE is a HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HETE(1-)." +145712519,"Beta-D-Galp6N(+)-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc." +51351691,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal with an additional beta-D-Glc residue attached to the GlcNAc at the 6-position. It is an amino pentasaccharide and a glucosamine oligosaccharide. +51569052,L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid. +86289667,Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp is a linear mannotriose consisting of three D-mannose units joined by beta-(1->2)-linkages (with beta-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope. It is a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp and a mannotriose. +139291714,"3beta-hydroxy-16alpha,17alpha-epoxypregnenolone 3-beta-D-glucoside is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, an epoxy steroid, a 20-oxo steroid and a methyl ketone. It derives from a 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone." +45479278,"Trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose." +6950813,3-hydroxyphenylacetate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-hydroxyphenylacetic acid. +45479262,"(R)-3-hydroxystearoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxystearic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxystearoyl-CoA(4-)." +71296139,O-adipoylcarnitine is an O-acylcarnitine compound having adipoyl as the acyl substituent. It has a role as a metabolite. It derives from an adipic acid. It is a conjugate acid of an O-adipoylcarnitine(1-). +86583441,"16-hydroxyhexadecanoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has a role as a plant metabolite. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoyl-CoA(4-)." +91825662,"2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-3-carboxylic acid is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a monocarboxylic acid, an organic heterobicyclic compound and a lactam." +71627207,"(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z)-docosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-)." +560193,"Vamidothion is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide." +51041310,"Combretanone C is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-23-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane." +91844980,Alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->2)-Glcp is a glucotriose consisting of two alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->3) and (1->2) glycosidic linkages. It is an oligosaccharide and a glucotriose. It derives from an alpha-D-Glcp-(1->2)-D-Glcp. +339977,"3-nitroso-2-phenylimidazo[1,2-a]pyridine is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is a nitroso compound and an imidazopyridine." +2435,"Brimonidine is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist." +7057923,Tetradecanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of tetradecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a tetradecanedioic acid. +70678975,"DTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-) is a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose." +16736469,"Elaeodendroside U is a cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside and a monosaccharide derivative." +3742,"Ioxaglic acid is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids." +11658901,1-O-(D-glucosyl)glycerol is a glucosylglycerol consisting of a D-glucosyl residue attached at position 1 of glycerol via a glycosidic bond. It is a glucosylglycerol and a D-glucoside. +5258,"Sodium phenylbutyrate is the organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders. It has a role as a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor, a neuroprotective agent and an orphan drug. It contains a 4-phenylbutyrate." +5381273,"1,6-didemethyltoxoflavin is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound." +86583474,"3-methylpalmitoyl-CoA(4-) is a 3-methyl fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylpalmitoyl-CoA; major species at pH 7.3. It is a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylpalmitoyl-CoA." +439978,"2-propylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid." +8326,"Tetrachlorophthalic anhydride is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrachlorobenzene. It derives from a phthalic anhydride." +122164880,"10-HETE(1-) is a HETE anion that is the conjugate base of 10-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 10-HETE." +9795857,"N,N-didesmethylvenlafaxine is a monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monomethoxybenzene, an amino alcohol, a member of cyclohexanols and a primary amino compound." +9845622,"Pseurotin A is a spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively. It has a role as a metabolite. It is an azaspiro compound, an oxaspiro compound and a lactam." +52925131,1-icosanoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a lysophosphatidylethanolamine 20:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid. +51397976,Tauroursodeoxycholate is an organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauroursodeoxycholic acid. +4483899,"8-hydroxy-2-(1'-hydroxyethyl)naphtho-[2,3-b]-furan-4,9-dione is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 8 and a 1-hydroxyethyl group at position 2. Isolated from Tabebuia impetiginosa and Kigelia pinnata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones." +7010520,Met-Val is a dipeptide formed from L-methionine and L-valine residues. It has a role as a metabolite. It derives from a L-methionine and a L-valine. +101600091,"Prostaglandin H3 is a member of the class of prostaglandins H that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins H, a secondary alcohol and an olefinic compound. It is a conjugate acid of a prostaglandin H3(1-)." +52921998,(14S)-HDoHE is a 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of a (14S)-HDoHE(1-). It is an enantiomer of a (14R)-HDoHE. +5701988,Aclacinomycin T hydrochloride is a hydrochloride resulting from the reaction of aclacinomycin T with an equimolar amount of hydrogen chloride. It has a role as an antineoplastic agent and an antimicrobial agent. It contains an aclacinomycin T(1+). +17756741,"4,5-dihydrocortisone is a 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond. It is a 3-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone." +11887,"2,4-dinitrophenetole is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is an aromatic ether and a C-nitro compound." +76969563,(R)-benproperine trihydrogen phosphate is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (R)-benproperine and phosphoric acid. It contains a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine trihydrogen phosphate. +31268,"Pyrrolidine is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion." +86583458,"2-hydroxyoctacosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion 28:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a 2-hydroxyoctacosanoic acid." +9223,1-benzofuran is a benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans. It is a benzofuran and a member of 1-benzofurans. +44602473,Ampicilloyl-butylamine is an amide formed between ampicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an ampicilloyl group. It derives from an ampicillin. +167792,Aldehydo-D-gulose is the open chain form of D-gulose. It is a D-gulose and an aldehydo-gulose. It is an enantiomer of an aldehydo-L-gulose. +54697088,"Aluminon is an ammonium salt that is the ammonium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). A dye commonly used to detect the presence of the aluminium ion in an aqueous solution. It has a role as a fluorochrome, a histological dye and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate." +12988,Isopentenyl alcohol is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a primary alcohol and a homoallylic alcohol. +974,Oxamic acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate. +21139800,5-hydroxyisouric acid anion is the conjugate base of 5-hydroxyisouric acid. It is a urate(1-) and an oxopurine. It is a conjugate base of a 5-hydroxyisouric acid. +135398626,GDP-alpha-D-mannose(2-) is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP-alpha-D-mannose. +45934626,Guanadrel(1+) is a guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of a guanadrel. +71464560,"3-hydroxyoctadecanoylcarnitine is an O-acylcarnitine having 3-hydroxyoctadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine." +127115,3-amino-5-hydroxybenzoic acid is a monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-5-hydroxybenzoate. +159287,Malvidin is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has a role as a biological pigment and a metabolite. It derives from a delphinidin. It is a conjugate acid of a malvidin(1-). +86289570,1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine. +86296,"Mepanipyrim is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, an acetylenic compound and an anilinopyrimidine fungicide." +5280897,"5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate is a copalyl diphosphate. It is a conjugate acid of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate." +9871858,"Quassimarin is a quassinoid isolated from Quassia amara and Leitneria floridana and has been shown to exhibit antitumour activity. It has a role as an antineoplastic agent and a metabolite. It is a quassinoid, a delta-lactone, an organic heteropentacyclic compound, a cyclic ether, an enone, a triol, an acetate ester and a bridged compound." +71297362,"Alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-mannopyranose, beta-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is an amino trisaccharide, a glucosamine oligosaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-GlcpNAc and an alpha-D-Manp-(1->6)-beta-D-Manp." +5281986,"2,3-didehydro-gibberellin A9 is a C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has a role as a mouse metabolite. It is a C19-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A9." +131708341,"N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a homoallylic alcohol. It is a conjugate acid of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate." +129011084,5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-) is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide]. +70697881,"25-O-methoxycimigenol 3-O-alpha-L-arabinopyranoside is a triterpene glycoside that consists of 25-O-methoxycimigenol attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the rhizomes of Cimicifuga racemosa, it exhibits cytotoxic activities. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a bridged compound, a cyclic ether, an alpha-L-arabinopyranoside, a monosaccharide derivative and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane." +21706,"P(1),P(4)-bis(5'-adenosyl) tetraphosphate is a diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-)." +5282159,"Quercetin 3-O-(6-O-malonyl-beta-D-glucoside) is a quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a quercetin O-glucoside, a malonate ester, a beta-D-glucoside, a monosaccharide derivative and a tetrahydroxyflavone." +25233023,"Chaetoviridin B is an organic heterotetracyclic compound with formula C23H27ClO6 isolated from Chaetomium globosum. It exhibits antifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an enone, an organochlorine compound, a lactol, an organic heterotetracyclic compound and a delta-lactone." +7837,Glycidyl methacrylate is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. It is an enoate ester and an epoxide. It derives from a methacrylic acid and a glycidol. +11609971,"Glycyrrhizol B is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an ether and a member of phenols." +517044,Potassium acetate is a potassium salt comprising equal numbers of potassium and acetate ions It has a role as a food acidity regulator. It contains an acetate. +12309361,"Dregamine is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterotetracyclic compound, a methyl ester and an alkaloid ester." +6395359,Betaine aldehyde hydrate is a quaternary ammonium ion that is the hydrate of betaine aldehyde. It is an aldehyde hydrate and a quaternary ammonium ion. +131708316,"HP_dp10_0002 is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide." +45266541,"Acetyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetyl-CoA." +5359430,"Quercetin 3-O-alpha-L-fucopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-fucoside and a quercetin O-glycoside. It derives from an alpha-L-fucose." +3015009,"Sulfonium is a sulfur hydride, a sulfonium compound and an onium cation. It is a conjugate acid of a hydrogen sulfide." +16724522,"4beta,14-dihydroxy-6alpha,7beta-H-1(10)-cadinene is a cadinane sesquiterpenoid that is 1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol substituted by hydroxymethyl group at position 5, isopropyl group at position 8 and a methyl group at position 2 (the 2S,8R,8aR stereoisomer). Isolated from the culture broth of Tyromyces chioneus, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cadinane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound." +122164879,"10,11-dihydroleukotriene B4(1-) is an icosanoid anion that is the conjugate base of 10,11-dihydroleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydroleukotriene B4." +14525,"Fenchone is a carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel (Foeniculum vulgare). It has a role as a plant metabolite. It is a fenchane monoterpenoid, a cyclic terpene ketone and a carbobicyclic compound." +81462,Bis-tris is a buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 ℃. It has a role as a buffer. It derives from a member of tris. +9543730,"1-oleoyl-2-(alpha-linolenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and alpha-linolenoyl respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and an oleic acid." +70697858,"Rediocide E is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an epoxide, an ortho ester and a terpene lactone." +5460660,"Behenate is a straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 22:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a docosanoic acid." +27375,"Chlorotoluron is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a 3-chloro-4-methylphenyl group. A herbicide that is non-toxic to honeybees but moderately toxic to mammals, birds, earthworms and most aquatic organisms. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of monochlorobenzenes and a member of phenylureas." +91846993,"Beta-L-Fucp-(1->6)-beta-D-GlcpNAc is an amino disaccharide consisting of beta-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine." +91860035,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc." +126843510,"11-hydroxyjasmonate is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion." +16046101,Azocarmine G is an organic sodium salt having 7-phenyl-5-(4-sulfonatoanilino)benzo[a]phenazin-7-ium-3-sulfonate as the couterion. It has a role as a histological dye. It contains an azocarmine G(1-). +136262913,Bis(molybdopterin guanine dinucleotide)molybdenum(4-) is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of bis(molybdopterin guanine dinucleotide)molybdenum. It is a conjugate base of a bis(molybdopterin guanine dinucleotide)molybdenum. +45266598,"Butyryl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a butyryl-CoA." +45266562,3'-dephospho-CoA(2-) is dianion of 3'-dephospho-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3'-dephospho-CoA. +21582601,"Cardivin D is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide." +9251,Thietane is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. It has a role as a metabolite. +124202348,"11,12-dihydro-12-oxoleukotriene C4 is a leukotriene that is (5S,7E,9E,14Z)-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a leukotriene, a glutathione derivative, an organic sulfide, a tricarboxylic acid, a ketone and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-12-oxoleukotriene C4(2-)." +99474,"Diosgenin is a sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has a role as an apoptosis inducer, an antiviral agent, an antineoplastic agent and a metabolite. It is a 3beta-sterol, a spiroketal, a hexacyclic triterpenoid and a sapogenin. It derives from a hydride of a spirostan." +9903,"Lithocholic acid is a monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a lithocholate." +6443788,1-palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a palmitoleic acid. +61279,"4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine is a C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has a role as an allergen. It is a member of morpholines and a C-nitro compound." +72193718,"(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoic acid. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-)." +135398594,DGDP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of dGDP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGDP. +9939941,N-hexadecanoylsphingosine-1-phosphocholine is a sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +13894537,Bicyclogermacrene is a sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond. It has a role as a metabolite. It derives from a hydride of a germacrane. +102242111,"8-deoxylactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid." +532564,4-nitrophenyl 1-naphthoate is a naphthoate ester obtained by formal condensation of the carboxy group of 1-naphthoic acid with the phenolic hydroxy group of 4-nitrophenol. It derives from a 4-nitrophenol. +448878,N-carbamoyl-D-methionine is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a N-carbamoyl-D-alpha-amino acid and a D-methionine derivative. It is a conjugate acid of a N-carbamoyl-D-methioninate. It is an enantiomer of a N-carbamoyl-L-methionine. +10129882,"((13)C)carbon dioxide is a (13)C-modified compound that is carbon dioxide in which the carbon is present as its (13)C isotope. It has a role as a diagnostic agent. It is a (13)C-modified compound, a one-carbon compound, a carbon oxide and a gas molecular entity." +5128032,Glutamate(2-) is a dicarboxylic acid dianion that is the conjugate base of glutamate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a glutamate(1-). +54690266,"2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a conjugate base of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoate(1-)." +50900414,"(-)-(4S,5S,8R,10R,20S)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-aldehyde 8,18,20-acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic terpene ketone." +5403,"Terbutaline is a member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols." +129851010,"2,4-dihydroxy-3-methyl-6-(2-oxoundecyl)benzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde and a ketone." +5311017,"Benzphetamine is dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has a role as a sympathomimetic agent, a dopamine uptake inhibitor, an appetite depressant and an adrenergic uptake inhibitor. It is a tertiary amine and a member of amphetamines." +6811,Phthalic anhydride is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans. +56927906,Benserazide(1+) is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide. +44123337,Cyclohexane-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohexane-1-carbonyl-CoA. +121596225,"(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate." +5280745,20-hydroxy-leukotriene B4 is the 20-hydroxy derivative of leukotriene B4. It has a role as a human metabolite and a mouse metabolite. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-leukotriene B4(1-). +12310172,"Gibberellin A10 is a C19-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A1 in the absence of the beta-OH at C-9 and the alpha-OH at C-7, the substitution of the methylene group at C-8 by a beta-Me and the presence of an alpha-OH also at C-8 (all gibbane skeletal numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +6435415,"Cilastatin is the thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4. It has a role as a protease inhibitor, an EC 3.4.13.19 (membrane dipeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a non-proteinogenic L-alpha-amino acid, a L-cysteine derivative, an organic sulfide and a carboxamide. It is a conjugate acid of a cilastatin(1-)." +167718,(S)-tembetarine is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a (S)-reticuline. It is an enantiomer of a (R)-tembetarine. +5283711,"5,6-trans-vitamin D3 is a member of the class of D3 vitamins that is calciol in which the double bond at position 5 adopts a trans-configuration. During exposure to sunlight, previtamin D3 and vitamin D3 in the skin become photoisomerized to 5,6-trans-vitamin D3. It has a role as a human metabolite. It is a member of D3 vitamins, a seco-cholestane, a secondary alcohol and a hydroxy seco-steroid. It derives from a calciol." +91825593,3-dehydrocarnityl CoA(3-) is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-dehydrocarnityl CoA. +56597215,"Griffithane D is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a member of phenols, a monomethoxybenzene and a member of 1,4-benzoquinones." +6326996,Phosphinic acid is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids. It has a role as an antioxidant. It is a phosphorus oxoacid and a member of phosphinic acids. It is a conjugate acid of a phosphinate. +186907,"Aflatoxin B1 is an aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It has a role as a human metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone." +443479,"Abietal is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene." +91846038,"Beta-D-Glcp-(1->3)-alpha-D-GalpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and a beta-D-glucoside. It derives from a N-acetyl-alpha-D-galactosamine." +9547168,"1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-)." +25202309,S-acetylcysteaminium is the organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a S-acetylcysteamine. +31226,3-phenylpropyl acetate is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester. +136662822,"5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil(1+) is an organic cation obtained by protonation of the 5-amino group of 5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil." +139036294,N(omega)-hydroxy-N(delta)-methyl-L-argininium is an L-arginine derivative in which the omega-nitrogen atom carries a hydroxy group and the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It derives from a L-argininium(1+). +135924346,2'-hydroxyrifampicin is a mamber of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin. It has a role as a bacterial xenobiotic metabolite. It derives from a rifampicin. It is a conjugate acid of a 2'-hydroxyrifampicin(1-). +7392083,D-2-amino-Delta(2)-thiazoline-4-carboxylic acid is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. +11196723,N-(beta-D-glucopyranosyl)indole is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has a role as a Caenorhabditis elegans metabolite. It is a N-glycosyl compound and a member of indoles. It derives from a 1H-indole. +135886626,"(6R)-6-lactoyl-5,6,7,8-tetrahydropterin is a 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is a 6-lactoyl-5,6,7,8-tetrahydropterin and a secondary alpha-hydroxy ketone." +6857582,Corrole is a tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a member of corroles and a tetrapyrrole fundamental parent. +52921670,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages." +12305761,"Aloin A is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols." +7099,"3,6-diaminoacridine is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a 3,6-diaminoacridine(1+)." +6331,"Borane is the simplest borane, consisting of a single boron atom carrying three hydrogens. It is a member of boranes and a mononuclear parent hydride." +129626728,2-hydroxydecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydecanoyl-CoA; major species at pH 7.3. It derives from a decanoyl-CoA(4-). It is a conjugate base of a 2-hydroxydecanoyl-CoA. +135926597,Molybdopterin adenine dinucleotide(3-) is an organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin adenine dinucleotide. +91884956,"(+)-homalomenol A is a sesquiterpenoid that is perhydroindane which is substituted by a (2-methylprop-1-en-1-yl) group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has a role as a plant metabolite. It is a carbobicyclic compound, a sesquiterpenoid, a diol, a tertiary alcohol, a secondary alcohol and an olefinic compound." +21673011,Ciguatoxin ABC ring fragment is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound. +11957685,"N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide is a hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist and a prodrug. It contains a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)." +90659866,"N(1),N(8)-bis(coumaroyl)spermidine(1+) is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine." +25058114,"Methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate is a benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a benzoate ester, a member of catechols and a methyl ester." +11016431,"Migrastatin is a 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, a secondary alcohol, a member of piperidones and a macrolide antibiotic." +1662,"3-hydroxy-3-methylglutaric acid is a dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has a role as an antimetabolite, an anticholesteremic drug, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a human metabolite and a plant metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a tertiary alcohol. It derives from a glutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(1-)." +8249,Phenformin is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. It has a role as an antineoplastic agent. It derives from a biguanide. +16061344,"6-deoxycathasterone is a 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. It is a 22-hydroxy steroid, a 3beta-hydroxy steroid and a brassinosteroid. It derives from a cathasterone. It derives from a hydride of a 5alpha-campestane." +34755,S-adenosyl-L-methioninate is a sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a L-methioninate. It is a conjugate base of a S-adenosyl-L-methionine. +8299,"Hydroxyacetone is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of propanones, a methyl ketone, a primary alcohol and a primary alpha-hydroxy ketone. It derives from an acetone." +5283389,N-arachidonoylglycine is biologically active derivative of anandamide It is a N-acylglycine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoylglycinate. +70680314,"Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide (dodecasaccharide) consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide." +8467,"Ethyl vanillin is a member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group. It has a role as an antioxidant and a flavouring agent. It is a member of benzaldehydes, a member of phenols and an aromatic ether. It derives from a vanillin." +119607,"Valdecoxib is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide." +45480640,"Coenzyme alpha-F420-3(5-) is the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has a role as a coenzyme. It is a dialkyl phosphate anion, a ribitol phosphate, a member of pyrimidoquinolines and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3. It is a conjugate acid of a coenzyme alpha-F420-3(6-)." +70624,4-chlorophenylhydrazine is phenylhydrazine substituted at the para position by a chloro group. It is a member of phenylhydrazines and a member of monochlorobenzenes. +11266,2-hydroxybutyric acid is a hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals. It has a role as a human metabolite and an algal metabolite. It is a hydroxybutyric acid and a 2-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 2-hydroxybutyrate. +9821318,"BU-4704 is an aryl sulfate that is phenyl hydrogen sulfate substituted by a (1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl group at position 4. An Aspergillus metabolite isolated from Aspergillus and Aspergillus fumigatus. It has a role as an Aspergillus metabolite. It is an aryl sulfate, an aromatic ether and an isocyanide." +45266742,2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-amino-2-deoxy-D-glucopyranose 6-phosphate. +9571072,"Cefdaloxime is a cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has a role as an antibacterial drug." +21117616,Uridine 2'-phosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of uridine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a uridine 2'-phosphate. +5574924,"Arglabin is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl group in which the double bond in the 7-membered ring has been epoxidised and in which the hydroxy group and the carboxy group have undergone formal condensation to give the corresponding gamma-lactone. It is found in Artemisia glabella. Arglabin-DMA HCl, the hydrochloride salt of the adduct resulting from the conjugate addition of dimethylamine to the ene-lactone moiety, has been successfully used in Khazakhstan for the treatment of breast, colon, ovarian and lung cancers. It has a role as an antineoplastic agent and a metabolite. It is an organic heterotetracyclic compound, a gamma-lactone, an epoxide and a sesquiterpene lactone." +398,"2-nitropropane is a secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120℃). It has a role as a hepatotoxic agent, a carcinogenic agent, a polar aprotic solvent and a xenobiotic." +36159,"2,4-dibromophenyl 2,4,5-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 5, 2', and 4' positions have been replaced by bromines." +138911111,(+)-minovincinine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a (+)-minovincinine. It is an enantiomer of a (-)-minovincinine(1+). +91497,"Galaxolide is an organic heterotricyclic compound that is 1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a synthetic musk used as a fragrance in cosmetics. It has a role as a fragrance. It is a member of isochromenes and an organic heterotricyclic compound." +129626731,2-hydroxyheptadecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyheptadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyheptadecanoyl-CoA. +19266,4-acetamidobenzoic acid is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It derives from a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate. +86583454,"(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate is a hydroxy fatty acid anion that is the conjugate base of (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid." +25154887,"Fuzanin D is a diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyridines, a diol and a secondary alcohol." +70698387,"Alpha-L-Fucp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp6S-(1->4)]-beta-D-GlcpNAc is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +10106,"1,4-cineole is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane." +16682804,"Fentin acetate is an organotin compound that is the O-acetyl derivative of triphenyltin hydroxide. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an antifungal agrochemical. It is an organotin compound and an acetate ester. It derives from a fentin hydroxide." +5287424,"(13R)-HPODE is the (R)-enantiomer of 13-HPODE It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(R)-HPODE(1-). It is an enantiomer of a 13(S)-HPODE." +5460156,"5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one is a cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position. It is a cyclic ketone and a secondary alpha-hydroxy ketone. It derives from a cyclohex-2-enone. It is a conjugate acid of a (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate." +53239734,"Gly-Ile-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +10812337,"(+)-tephrorin A is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2, an acetoxy group at position 3 and a hydroxy group at position 5. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an acetate ester, a member of oxolanes and a secondary alcohol." +4421,"Nalidixic acid is a monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has a role as an antibacterial drug, a DNA synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid, a 1,8-naphthyridine derivative and a quinolone antibiotic. It is a conjugate acid of a nalidixic acid anion." +52927248,"1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +118987319,N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid. +25561,N(2)-acetylglutamine is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine. +194196,"Carboxyspermidine is the L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxyspermidine(2+). It derives from a hydride of a spermidine." +5363697,"13-apo-beta-carotenone is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position. It is an apo carotenoid and an enone." +10354007,"(4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid. It has a role as a kairomone and a Daphnia pulex metabolite. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (4Z,7Z)-deca-4,7-dien-1-yl sulfate." +23518,Methyl pentadecanoate is a fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has a role as a plant metabolite and a bacterial metabolite. It derives from a pentadecanoic acid. +132282047,"Cyclooctatin is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, two hydroxy, one hydroxymethyl and two methyl substituents. It has a role as an EC 3.1.1.5 (lysophospholipase) inhibitor and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a tertiary alcohol, a secondary alcohol and a primary alcohol." +11317825,"Terrequinone A is a bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has a role as an antineoplastic agent. It is a bisindole alkaloid and a member of monohydroxy-1,4-benzoquinones." +11625818,"Idelalisib is a member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of purines, an organofluorine compound, a member of quinazolines, an aromatic amine and a secondary amino compound." +71581036,"Alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)." +52921640,Trans-hex-2-enoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It derives from a (Z)-hex-3-enoyl-CoA(4-). It is a conjugate base of a trans-hex-2-enoyl-CoA. +71464654,2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion is an amino acid zwitterion obtained by transfer of protons from the amino to the carboxy groups of 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. It is a tautomer of a 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. +72710721,"Rebaudioside E is a rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a stevioside." +3218,"Embelin is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by an undecyl group at position 3. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has a role as a hepatitis C protease inhibitor, an antimicrobial agent, an antineoplastic agent and a plant metabolite." +10485148,"Kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl]-7-O-alpha-L-rhamnopyranoside is a kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a kaempferol O-glucoside and a dihydroxyflavone." +97587,(3-aminopropyl)phosphonic acid is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has a role as a GABAB receptor agonist. It is a primary amino compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a tautomer of a (3-aminopropyl)phosphonic acid zwitterion. +793,"3-(imidazol-5-yl)lactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a human metabolite and an Escherichia coli metabolite. It is a 2-hydroxy monocarboxylic acid and a member of imidazoles. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(imidazol-5-yl)lactate." +5242388,Pimelate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid. It is a dicarboxylic acid dianion and a pimelate. It is a conjugate base of a pimelate(1-). +5281799,"1,3,4,5-tetracaffeoylquinic acid is a cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It derives from a trans-caffeic acid and a (-)-quinic acid." +40490661,"(8R,9S)-EET(1-) is an 8,9-EET(1-) that is the conjugate base of (8R,9S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8R,9S)-EET. It is an enantiomer of an (8S,9R)-EET(1-)." +132472317,"16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a dipeptide and a dicarboxylic acid. It is a conjugate acid of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-)." +188977,Benzyl beta-D-glucopyranoside is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group. It has a role as a plant metabolite. It is a beta-D-glucoside and a member of benzenes. +439829,O-butanoylcarnitine is a C4-acylcarnitine that is the O-butanoyl derivative of carnitine. It has a role as a human metabolite. It is a C4-acylcarnitine and a butyrate ester. It derives from a butyric acid. +12790,2-fluoroadenine is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines. +98430,"2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid is a monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position. It is a monocarboxylic acid and an imidothioate." +50909802,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide." +135666397,"Naphthalene blue black CS is an organic sodium salt resulting from the formal condensation of naphthalene blue black CS (acid form) with two equivalents of sodium hydroxide. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate." +71927,"Amezinium is a pyridazinium ion that is pyridazin-1-ium which is substituted by a phenyl, amino and methoxy groups at positions 1, 4 and 6, respectively. It has a role as an antihypotensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a sympathomimetic agent and an adrenergic uptake inhibitor. It is an aromatic ether, a primary arylamine and a pyridazinium ion." +101744,"Cinchonidine is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of an (8S)-cinchonan." +25203240,XDP(3-) is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is an organophosphate oxoanion and a xanthosine 5'-phosphate. It is a conjugate base of a XDP. +70678693,2'-(5''-phosphoribosyl)-3'-dephospho-CoA is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-). +4488499,"6-hydroxy-3-isopropenylheptanoic acid is a branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position. It is a hydroxy fatty acid, a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 6-hydroxy-3-isopropenylheptanoate." +5957,"ATP is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has a role as a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ATP(3-)." +168381,"O-lauroyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl). It is an O-dodecanoylcarnitine, a dodecanoate ester and a saturated fatty acyl-L-carnitine." +91853135,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide." +7444,5-nitro-o-toluidine is a C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. It derives from an o-toluidine. +5460544,L-glutamate(2-) is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is a glutamate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamate(1-). It is an enantiomer of a D-glutamate(2-). +4928,"Prometon is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine." +13948284,3-diazoniobenzoate is the aromatic diazonium ion that is diazotised 3-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate. +11788113,"[6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol monophosphate derivative and an oligosaccharide phosphate. It derives from a myo-inositol." +188653,"1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group. It is an oxabicycloalkane, an ether and a cineole." +5257909,"(2,4,5-trichlorophenoxy)acetate is a chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is a conjugate base of a (2,4,5-trichlorophenoxy)acetic acid." +86289249,1-pentadecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as pentadecyl It is a conjugate acid of a 1-pentadecylglycerone 3-phosphate(2-). +132472359,"A-230 nerve agent is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methyl)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic phosphoramidate, a fluorine molecular entity and a carboxamidine." +24812250,Beta-D-Galp-(1->3)-beta-D-Glcp is a glycosylglucose that is beta-D-glucose in which the hydroxy group at position 3 has been converted to the corresponding beta-D-galactopyranoside. It is a glycosylglucose and a beta-D-galactoside. It derives from a beta-D-glucose. +44559036,"(2S)-6-(gamma,gamma-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is an extended flavonoid, a dimethoxyflavanone, a monohydroxyflavanone, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones." +91858016,Beta-D-Xylp-(1->3)-beta-D-GlcpA is a glycosylglucopyranuronic acid consisting of beta-D-xylosyl and beta-D-glucuronic acid residues joined by a (1->3) glycosidic linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose. +14489125,"Virgatic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane." +45266780,(4-hydroxy-3-nitrophenyl)acetyl azide is an azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent. It is an azide and a member of 2-nitrophenols. It derives from a phenylacetic acid. +10099233,"Interiotherin C is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has a role as a metabolite and a neuroprotective agent. It is an aromatic ether, a fatty acid ester, an acetate ester, an organic heterotetracyclic compound, a lignan and an oxacycle. It derives from an angelic acid." +91827566,"(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl glycolate is a furofuran that is (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol in which the hydroxyl hydrogen is replaced by a glycolate group. It is a furofuran, a cyclic acetal and a glycolate ester." +11105289,"Palytoxin is a polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey. An ionophore that forms cation channels through Na+/K+-ATPase, it is a potent vasoconstrictor useful in evaluation of anti-angina agents. It is considered to be one of the most poisonous non-protein substances known, second only to maitotoxin in terms of toxicity in mice. It has a role as a toxin." +23615272,"(3S,5S)-3,5-diaminohexanoate is a diamino acid anion that is the conjugate base of (3S,5S)-3,5-diaminohexanoic acid, obtained by deprotonation of the carboxy group. It derives from a hexanoate. It is a conjugate base of a (3S,5S)-3,5-diaminohexanoic acid." +5470187,"Zerumbone is a sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. It has a role as an anti-inflammatory agent, a plant metabolite and a glioma-associated oncogene inhibitor. It is a sesquiterpenoid and a cyclic ketone. It derives from a hydride of an alpha-humulene." +557678,1-methyl-imidazole-2-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively. It has a role as a metabolite. +440760,Gamma-glutamyl-Se-methylselenocysteine is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of Se-methylselenocysteine. It has a role as an antineoplastic agent and a plant metabolite. It derives from a Se-methylselenocysteine and a glutamic acid. +5491808,"Isorhamnetin 3-O-robinobioside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a robinobiosyl residue. It has a role as a plant metabolite, an antioxidant and an apoptosis inducer. It is a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from an isorhamnetin." +122391311,"(5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, an icosanoid anion and an EpETE(1-). It derives from an 8(R)-HPETE(1-). It is a conjugate base of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid." +49867612,Roseoflavin is a benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has a role as an antimicrobial agent and a bacterial metabolite. It derives from a riboflavin. It is a conjugate acid of a roseoflavin(1-). +5460267,"6-hydroxyhexanoate is a hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion and an omega-hydroxy fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-hydroxyhexanoic acid." +5484172,"Quizalofop-P is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid and a quinoxaline herbicide. It is an enantiomer of a (S)-quizalofop." +52921994,"(4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid." +25104,"Colterol is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of catechols, a secondary amino compound, a secondary alcohol, a triol and a member of ethanolamines." +77547,"Ethyl 3,4-dihydroxybenzoate is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid." +5282799,"Dihomolinoleic acid is a octadecadienoic acid with unsaturation at positions 10 and 12 (the 10Z,12Z-stereoisomer). It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a dihomolinoleate." +70680255,"Calotropone is a 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyloxy group at position 12 and hydroxy groups at positions 3, 14 and 17 (the 3beta,12beta,14beta stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a 20-oxo steroid, a 14beta-hydroxy steroid, a benzoate ester, a 3beta-hydroxy-Delta(5)-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +25201940,Uroporphyrinogen I(8-) is the cyclic tetrapyrrole anion that is the octacarboxylate anion of uroporphyrinogen I. It is a conjugate base of a uroporphyrinogen I. +187488,3-(3-sulfooxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-). +135885227,"CellTracker red CMTPX 5-isomer is the 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome." +86289174,"(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate is an octatriacontapentaenoate that is the conjugate base of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid." +3038522,"Tandutinib is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a (p-isopropoxyphenyl)aminocarbonyl group. Tandutinib is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-carbamoylpiperazine, a N-arylpiperazine, a member of quinazolines, a member of piperidines, an aromatic ether, a tertiary amino compound and a member of phenylureas." +46173951,6'''-hydroxyneomycin C is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 6'''-hydroxyneomycin C(5+). +25137860,L-altrarate(1-) is an altrarate(1-). It has a role as a bacterial metabolite. It is a conjugate base of a L-altraric acid. It is a conjugate acid of a L-altrarate(2-). It is an enantiomer of a D-altrarate(1-). +53481779,N-[(9Z)-3-hydroxyhexadec-9-enoyl]sphingosine-1-phosphocholine is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxyhexadec-9-enoyl. It has a role as a human urinary metabolite. +129626768,1-octadecanoyl-2-octanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 26:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and octanoyl respectively. It derives from an octanoic acid and an octadecanoic acid. +6101658,D-mannaric acid is the D-enantiomer of mannaric acid. It is a conjugate acid of a D-mannarate(1-). It is an enantiomer of a L-mannaric acid. +2315,"Bendroflumethiazide is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide." +118796939,Ferrous ammonium sulfate heptahydrate is a hydrate that is the heptahydrate form of ferrous ammonium sulfate. It contains a ferrous ammonium sulfate (anhydrous). +54585,"Balsalazide is a monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an anti-ulcer drug and a gastrointestinal drug. It is a conjugate acid of a balsalazide(2-)." +53354807,"Prenylcandidusin C is a member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is an aromatic ether, a member of dibenzofurans and a member of phenols." +102128928,"Pyranonigrin E is a member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone." +45266702,"N-methylanthraniloyl-CoA(4-) is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a N-methylanthraniloyl-CoA." +115175,"5-(tetradecyloxy)-2-furoic acid is a member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a PPARalpha agonist, an antineoplastic agent and an apoptosis inducer. It is a furoic acid and an aromatic ether. It derives from a 2-furoic acid." +13632872,"Soyasapogenol E is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3beta and 24-positions, and by an oxo group at position 22. It is a pentacyclic triterpenoid and a cyclic ketone. It derives from a hydride of an oleanane." +11429981,"5alpha,8alpha-epidioxycholest-6-en-3beta-ol is a cholestanoid that is cholest-6-ene substituted by a beta-hydroxy group at position 3 and a peroxy group between positions 5 and 8 (the 5alpha,8alpha stereoisomer). Isolated from the sea urchin Diadema setosum, it exhibits cytotoxicity against variuos cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a cholestanoid and a 3beta-sterol." +176879,"Bifenazate is a carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has a role as an acaricide. It derives from a carbazic acid. It derives from a hydride of a biphenyl." +24771802,"2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol is a tertiary alcohol and a cyclohexenylalkanol. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene." +709625,N-cinnamoylglycine is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has a role as a metabolite. It is a conjugate acid of a N-cinnamoylglycinate. +52921800,"(9Z,12Z,15Z,18Z)-tetracosatetraenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 9, 12, 15 and 18 (the 9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoate." +4178,"Mexiletine is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has a role as an anti-arrhythmia drug. It is an aromatic ether and a primary amino compound." +55891,"Fosinopril is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-)." +22295806,"15alpha-hydroxyestrone is a 17-oxo steroid that is estrone substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a fungal xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane." +2733487,"Fumonisin B1 is a diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It has a role as a metabolite and a carcinogenic agent. It is a fumonisin, a primary amino compound, a diester and a triol. It derives from a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It is a conjugate acid of a fumonisin B1(3-)." +188337,"Alpha-putrescinylthymine is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. It is a pyrimidone, a N-substituted putrescine, a secondary amino compound, a tertiary amino compound and a pyrimidine nucleobase. It derives from a thymine." +135563678,N-dodecanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of dodecanoic acid (lauric acid) with the amino group of (2S)-hydroxyglycine. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyl-(2S)-hydroxyglycinate. +46931120,Dipyrromethane cofactor(4-) is tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a dipyrromethane cofactor. +20849161,4-hydroxy-1-pyrroline-2-carboxylate is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-1-pyrroline-2-carboxylic acid. +50986248,2-decaprenyl-6-methoxyhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones. +9546744,"1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite." +979,(4-hydroxyphenyl)pyruvic acid is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite. It is an oxo carboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)pyruvate. +45093216,5-hydroxy-3-methyl-L-tyrosine is a tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively. It is a member of catechols and a L-tyrosine derivative. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine zwitterion. +72715783,Beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a hexasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched pentasaccharide unit. It contains a beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group. +49852297,6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is a conjugate base of a 6-phospho-beta-D-glucosyl-(1->4)-D-glucose. +17756753,4-O-beta-D-glucosyl-4-coumarate is a monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. It derives from a 4-coumarate. It is a conjugate base of a 4-O-beta-D-glucosyl-4-coumaric acid. +124,4-hydroxy-2-oxopentanoic acid is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate. +91845299,Alpha-D-Glcp-(1->4)-beta-D-Galp is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose. +441243,"Saquinavir is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has a role as a HIV protease inhibitor and an antiviral drug. It is a member of quinolines and a L-asparagine derivative." +24178658,"12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin is a scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-scalarin." +709778,N-benzoyl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of L-alanine with the carboxy group of benzoic acid. It has a role as a metabolite. It is a N-benzoylalanine and a N-acyl-L-alanine. +70679056,15-methylhexadecasphinganine 1-phosphate is a phosphosphingolipid that is 15-methylhexadecasphinganine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphinganine. It is a conjugate acid of a 15-methylhexadecasphinganine 1-phosphate(1-). +52951632,"Rel-hopan-27-al-6beta,11alpha,22-triol is a hopanoid that is hopan-27-al substituted by hydroxy groups at positions 6, 11 and 22 (the 6beta,11alpha-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a triol, an aldehyde and a pentacyclic triterpenoid." +91845600,Alpha-D-Galp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of an alpha-D-galactopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose. +24867454,"3,3',5-triiodo-L-thyroninate is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is an alpha-amino-acid anion, a monocarboxylic acid anion and an iodothyroninate. It is a conjugate base of a 3,3',5-triiodo-L-thyronine." +121232720,Beta-D-glucosyl-(1<->1')-N-tetracosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid. +480777,"Gancaonin I is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as an antibacterial agent and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of resorcinols. It derives from a hydride of a 1-benzofuran." +91845094,Alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man is an oligosaccharide that is a branched dodecasaccharide consisting of a block of six arabinofuranose residues linked to a block of six mannopyranose residues as shown in the structure. +9548017,Thiophene-2-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid. It derives from a thiophene-2-carboxylic acid and a coenzyme A. It is a conjugate acid of a thiophene-2-carbonyl-CoA(4-). +126455859,"Senecivernine N-oxide is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol, a macrocyclic lactone, an olefinic compound and an organic heterotricyclic compound. It derives from a Senecivernine." +86289686,L-2-amino-3-oxobutanoic acid zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid. +108052,"Cafestol is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has a role as a plant metabolite, an apoptosis inducer, a hypoglycemic agent, an angiogenesis inhibitor, an antineoplastic agent, an antioxidant and an anti-inflammatory agent. It is an organic heteropentacyclic compound, a tertiary alcohol, a diterpenoid, a member of furans and a primary alcohol." +11730919,"Physalin B is a physalin with antimalarial, antitumour and antimicrobial activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent and an antimicrobial agent. It is an enone, a lactone, an organic heteroheptacyclic compound and a physalin." +16069994,Ferrienterobactin(3-) is an iron coordination entity and an organic anion. It has a role as an Escherichia coli metabolite. It contains an enterobactin(6-). It is a conjugate base of a ferrienterobactin. +45266685,N-acetyl-D-mannosamine 6-phosphate(2-) is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has a role as a human metabolite. It is a conjugate base of an aldehydo-N-acetyl-D-mannosamine 6-phosphate. +11963502,Nervonamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (15Z)-tetracosenoic acid with ammonia. It derives from a (15Z)-tetracosenoic acid. +16122513,Ser-Lys is a dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has a role as a bacterial metabolite. It derives from a L-serine and a L-lysine. +50909266,Buddlenol E is a lignan isolated from the seeds of Euryale ferox. It has a role as a plant metabolite and an antioxidant. It is a lignan and a member of guaiacols. +45266784,"4,6-dideoxy-4-(2-methoxypropanamido)-3-C-Me-L-Manp2Me-(1->3)-Fucp is an amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose. It derives from a L-fucopyranose." +122164845,"20,20,20-trihydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20,20-trihydroxyleukotriene B4." +101936043,"Triptohypol A is a pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a carbopolycyclic compound, an enone, an oxo monocarboxylic acid, an aromatic primary alcohol, a pentacyclic triterpenoid, a cyclic terpene ketone and a member of guaiacols." +93532,"Pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate is a carboxylic ester obtained by formal condensation of the carboxy group of 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoic acid with the hydroxy group of pent-4-en-1-ol. It is a N-acylimidazole, a member of furans, a carboxylic ester and an olefinic compound." +124202353,"Beta-D-GalALys4PEtn-(1->3)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 42 lipopolysaccharide (LPS) core region." +72193743,(S)-3-hydroxydodecanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydodecanedioyl-CoA(5-). +53760275,"5-bromo-4-chloro-3-indolyl alpha-D-glucuronide is an indolyl carbohydrate that is the alpha-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, an alpha-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl." +86289348,"Daidzein(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate base of a daidzein." +42616,"Diaziquone is a 1,4-benzoquinone that is substituted at positions 2 and 5 have been replaced by aziridin-1-yl groups and at positions 3 and 6 by (ethoxycarbonyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a carbamate ester, a member of aziridines, an enamine and a member of 1,4-benzoquinones." +962,"Water is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an oxygen hydride, a mononuclear parent hydride and an inorganic hydroxy compound. It is a conjugate base of an oxonium. It is a conjugate acid of a hydroxide." +2351,"Bepridil is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyrrolidines." +6857556,Hydrogenvanadate is a divalent inorganic anion obtained by removal of two protons from vanadic acid. It is a vanadium oxoanion and a divalent inorganic anion. It is a conjugate base of a dihydrogenvanadate. It is a conjugate acid of a vanadate(3-). +147806,"2,3-dihydroflavon-3-ol is the simplest member of the class of dihydroflavonols that is flavanone with a hydroxy substituent at the 3-position. It is a member of dihydroflavonols and a secondary alpha-hydroxy ketone." +49875685,"Alizarin cyanin BBS is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate." +85993300,1-cyano-8-(methylsulfinyl)octane is a member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide. +70678724,"Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)." +129320372,Nerylneryl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of nerylneryl diphosphate; major species at pH 7.3. It is a conjugate base of a nerylneryl diphosphate. +91826599,"8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 8-amino-3,8-dideoxy-alpha-D-manno-octulosonic acid; major species at pH 7.3. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid." +13830699,"1D-myo-inositol 3,5-bisphosphate is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 3 and 5 It is a conjugate acid of a 1D-myo-inositol 3,5-bisphosphate(4-)." +25203524,"4',5-dihydroxy-3'-methoxyflavon-7-olate(1-) is a flavonoid oxoanion that is the conjugate base of 4',5,7-trihydroxy-3'-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 4',5,7-trihydroxy-3'-methoxyflavone." +72715836,"Tetradecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a tetradecanedioyl-CoA." +6364607,Disodium fumarate is an organic sodium salt resulting from the replacement of the protons from the carboxy groups of fumaric acid by sodium ions. It has a role as a food acidity regulator. It contains a fumarate(2-). +75421,4-hydroxyindole is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is a member of phenols and a member of hydroxyindoles. +158815,"4-hydroxymethamphetamine is a phenolic compound, the structure of which is that of methamphetamine methyl-substituted at the 4-position of the phenyl ring. It is a member of phenols and a secondary amino compound. It derives from a methamphetamine." +22673016,"2,6-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen ortho- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol." +9903482,N-acetylcarnosine is a dipeptide that is the N-acetyl derivative of carnosine. It has a role as a metabolite. It derives from a carnosine. +257409,"19-hydroxy-5alpha-dihydrotestosterone is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has a role as a human urinary metabolite. It is a 19-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane." +44176406,Alexa Fluor 488 para-isomer(2-) is the dianion of Alexa Fluor 488 para-isomer. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye. +161227,2-dehydro-3-deoxy-D-gluconic acid is the 2-dehydro-3-deoxy derivative of D-gluconic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-gluconate. +5352133,"Carboplatin is a platinum coordination entity with cis square-planar geometry in which platinum(II) is coordinated to two ammonia ligands and a bidentate cyclobutane-1,1-dicarboxylate ligand. It has a role as a mutagen and an antineoplastic agent. It contains a cyclobutane-1,1-dicarboxylate(2-)." +86289879,Glas#20 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#20 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#20. +135635230,"AMPK activator PT 1 is a member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of 1,3-thiazoles, a biaryl, a member of furans, a C-nitro compound, an aminobenzoic acid and a member of monochlorobenzenes." +53477565,"Beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol." +22292715,"2-hydroxymyristate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 14:0. It derives from a tetradecanoate. It is a conjugate base of a 2-hydroxymyristic acid." +5280631,"Quercetin 3,3',7-trissulfate is a quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(3-)." +148879,"1,2-dioctanoyl-sn-glycerol is 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. It is a 1,2-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 2,3-dioctanoyl-sn-glycerol." +44583769,"Hypoglaunine B is a sesquiterpene alkaloid that is a macrolide incorporating a substituted pyridine and dihydroagarofuran moieties. Isolated from root barks of Tripterygium hypoglaucum, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a 2-furoate ester, a macrolide, a sesquiterpene alkaloid and a pyridine alkaloid." +447555,"L-arginine amide is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is an amino acid amide, a member of guanidines and a L-arginine derivative. It is a conjugate base of a L-arginine amide(1+)." +485853,"Sordaricin is a tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has a role as a fungal metabolite and an antifungal agent. It is a tetracyclic diterpenoid, a bridged compound, a 3-oxo monocarboxylic acid, an aldehyde and a primary alcohol. It is a conjugate acid of a sordaricin(1-)." +136254572,"Guanosine-5'-phosphate-2',3'-cyclic phosphate is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, a guanyl ribonucleotide and a guanosine bisphosphate. It derives from a 2',3'-cyclic GMP." +91825697,"Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-D-GalpNAc is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +121596207,"Yanuthone L is a class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has a role as an antifungal agent and an Aspergillus metabolite. It is a class I yanuthone, an acetate ester and a primary alcohol. It derives from a yanuthone K." +70789007,"Dnp-Sar-Gln is a dipeptide consisting of sarcosine (1-methylglycine) substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group." +73349255,"Chondramide B is a chondramide that is chondramide A in which the hydrogen at position 2 of the indole moiety has been replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, an organochlorine compound, a member of indoles and a member of phenols. It derives from a chondramide A." +101184,"N-acetyl-D-phenylalanine is a N-acyl-D-phenylalanine, a N-acetyl-D-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-D-phenylalaninate. It is an enantiomer of a N-acetyl-L-phenylalanine." +71627164,15-oxo-beta-bilirubin is a biladiene that is the 15-oxo derivative of beta-bilirubin. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 15-oxo-beta-bilirubin(2-). +25246232,Gibberellin A24(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A24. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A24. +439945,2-hydroxy-3-oxoadipic acid is an oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position. It is an oxo dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxy-3-oxoadipate(2-). +248990,Trans-2-(4-nitrophenyl)-3-phenyloxirane is an epoxide that is oxirane substituted by a phenyl group at position 3 and a 4-nitrophenyl group at position 2 (the trans-isomer). It is an epoxide and a C-nitro compound. +10033009,"Phomoxanthone B is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antimalarial, an antineoplastic agent and an antitubercular agent. It is an acetate ester, a biaryl, a member of phenols and a member of xanthones." +9847895,"(4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid is a member of the class of cyclopentanones that is (4Z)-7-(3-oxocyclopentyl)hept-4-enoic acid in which the cyclopentenone ring is substituted at positions 2 and 5 by morpholin-4-yl and (1,1'-biphenyl-4-yl)methoxy groups respectively. It is a member of morpholines, a member of cyclopentanones, a member of biphenyls, an ether, an oxo monocarboxylic acid and an olefinic compound." +443829,"13-deoxycarminomycin is a cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of p-quinones, a member of tetracenequinones and a tertiary alcohol. It is a conjugate base of a 13-deoxycarminomycin(1+). It derives from a hydride of a tetracene." +87795061,Beta-Asp-Glu is a dipeptide consisting of an L-aspartyl residue attached to L-glutamic acid via the beta-carboxy group. It has a role as a human blood serum metabolite. +122706143,"N-hydroxy-L-trihomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytrihomomethioninate. It is a conjugate base of a N-hydroxy-L-trihomomethionine." +643474,N-methylproline is an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a L-proline derivative and a tertiary amino compound. It is a tautomer of a N-methylproline zwitterion. +42626439,"Gold-197 is the stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2." +86289377,2-arachidonoyl-sn-glycero-3-phospho-L-serine is a 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-). +53262877,"Prenylcandidusin B is a member of the class of dibenzofurans that is 1,4,7,8-tetramethoxydibenzo[b,d]furan substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of dibenzofurans and a member of phenols." +5460086,Tropate is a hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid. It has a role as a human xenobiotic metabolite. It derives from a propionate. It is a conjugate base of a tropic acid. +70698325,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide." +5810,"Trans-4-hydroxy-L-proline is an optically active form of 4-hydroxyproline having L-trans-configuration. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a tautomer of a trans-4-hydroxy-L-proline zwitterion." +49852359,"DOSPA trifluoroacetate is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is a quaternary ammonium salt and a substituted spermine. It contains a trifluoroacetate." +5284549,"Dorzolamide is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes." +145712502,(3S)-citryl-CoA is an (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group It derives from a citric acid and a coenzyme A. It is a conjugate acid of a (3S)-citryl-CoA(6-). +101634632,"1beta,4beta,7alpha-trihydroxyeudesmane is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol." +71581237,"(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA." +16079005,SIS3 is a hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has a role as a Smad3 inhibitor. It contains a SIS3 free base(1+). +53239738,"Gly-Hle-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +19004,"Clidinium bromide is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It derives from a benzilic acid and a 3-quinuclidinol." +15871785,"N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine is a beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has a role as a hapten. It is a member of acridines and a beta-alanine derivative." +4628,"Oxolinic acid is a quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antiinfective agent, an antibacterial drug, an enzyme inhibitor, an antimicrobial agent and an antifungal agent. It is a quinolinemonocarboxylic acid, an organic heterotricyclic compound, an aromatic carboxylic acid, an oxacycle and a quinolone antibiotic. It is a conjugate acid of an oxolinate." +45266583,4-chlorobenzoyl-CoA(4-) is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 4-chlorobenzoyl-CoA. +6914,"2,4,6-trichlorophenol is a trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has a role as a carcinogenic agent. It is a conjugate acid of a 2,4,6-trichlorophenolate." +122391326,S-[(2-phenylethyl)carbamothioyl]glutathione(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is a conjugate base of a S-[(2-phenylethyl)carbamothioyl]glutathione. +3704751,Butane-1-sulfonate is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl. It is a conjugate base of a butane-1-sulfonic acid. +442266,"Lactucin is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has a role as an antimalarial, a sedative and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, a cyclic terpene ketone, an enone, a primary alcohol and a secondary alcohol." +91825557,"Swertiajaponin is a flavone C-glycoside that is isoorientin in which the hydroxy group at position 7 is replaced by a methoxy group. It is a flavone C-glycoside, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoorientin." +441164,"4-hydroxy-2-oxohexanoic acid is a hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an oxo fatty acid and a hydroxy fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 4-hydroxy-2-oxohexanoate." +136351792,"Guanosine 5'-[beta,gamma-imido]triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-imido]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-imido]triphosphate." +87833,"Glycinexylidide is a amino acid amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite." +5473050,"3-methoxy-4',5-dihydroxy-trans-stilbene is a stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. It derives from a trans-resveratrol." +115015,S-sulfo-L-cysteine is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has a role as a plant metabolite and a human metabolite. It is an organic thiosulfate and a S-substituted L-cysteine. It is a conjugate acid of a S-sulfo-L-cysteinate(1-). +25200827,"2,3-dichloromuconic acid is a dichloromuconic acid in which the two chloro groups are placed at positions 2 and 3. It is a conjugate acid of a 2,3-dichloromuconate(2-)." +71581138,N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +153970,"Sapacitabine is a nucleoside analogue resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of CNDAC. It is the prodrug of CNDAC and is currently in clinical development for the treatment of acute myeloid leukemia (AML). It has a role as an antimetabolite, an antineoplastic agent, a prodrug and a DNA synthesis inhibitor. It is a nucleoside analogue, a nitrile and a secondary carboxamide. It derives from a hexadecanoic acid and a CNDAC." +5282771,Cetoleic acid is a docosenoic acid having a cis-double bond at position 11. It has a role as a Daphnia tenebrosa metabolite. It is a conjugate acid of a cetoleate. +5362,"Suxibuzone is a pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone and is commonly used as an anti-inflammatory drug in horses. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of pyrazolidines, a monocarboxylic acid and a hemisuccinate." +134716626,"Aspirin-based probe AP is a benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the phenolic hydroxy group of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. The latter is a fluorophore which is to the aspirin moiety via an H2O2-responsive bond. It can be used as probe for imaging H2O2 (overproduction of H2O2 causes oxidative stress and is characteristic of vascular diseases). In contrast to arylboronat-based probes, it shows high specificity for H2O2 over peroxynitrite (which is much more reactive than H2O2, but exists at much lower abundance). It has a role as a pharmaceutical. It is a benzoate ester, a member of benzothiazoles, a member of monofluorobenzenes and a member of salicylates. It derives from an acetylsalicylic acid and a 2-(1,3-benzothiazol-2-yl)-4-fluorophenol." +51351735,4-O-Me-beta-D-GlcpA-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp is a pentasaccharide derivative composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages. +101382399,"Paeoniflorin sulfonate is a monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a bridged compound, a cyclic acetal and a monoterpene glycoside. It derives from a paeoniflorin." +440229,"(S)-tetrahydrocolumbamine is a berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a columbamine." +8086,"Diisopropanolamine is a secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products. It has a role as a surfactant, an emulsifier and a buffer. It is a secondary amino compound, a secondary alcohol and an aminodiol. It derives from a 1-aminopropan-2-ol." +8182,Dodecane is a straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). It has a role as a plant metabolite. +8194,"Dodecanal is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a 2,3-saturated fatty aldehyde, a medium-chain fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a dodecane." +439383,(S)-6-hydroxynicotine is a 6-hydroxynicotine. It derives from a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine. +70679048,"3-dehydrohexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 3-dehydrohexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrohexadecasphinganine." +45266589,"Pimeloyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pimeloyl-CoA." +182230,"N-acetyl-L-glutamine is an N(2)-acetylglutamine that has L-configuration. It has a role as a human metabolite. It is a N-acetyl-L-amino acid, a N(2)-acyl-L-glutamine and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-L-glutaminate. It is an enantiomer of a N(2)-acetyl-D-glutamine." +21578908,Alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol is an allergenic amino pentasaccharide which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients. It has a role as a carbohydrate allergen. +6961,"Pyromellitic acid is a tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is a member of benzoic acids and a tetracarboxylic acid." +13050,Ethyl hydroxy(phenyl)acetate is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It derives from a mandelic acid. +40638120,"Lorcaserin(1+) is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has a role as a serotonergic agonist. It is an organic cation and an ammonium ion derivative." +32872,"Isofenphos is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate." +536377,1-(4-bromobutyl)-2-piperidinone is a member of the class of delta-lactams that is 2-piperidinone in which the amide hydrogen is replaced by a 4-bromobutyl group. It is a delta-lactam and an organobromine compound. +135886638,L-firefly luciferyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. It derives from an ent-Photinus luciferin. It is a conjugate acid of a L-firefly luciferyl-CoA(3-). +5352847,"Germacrene D-4-ol is a germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has a role as a volatile oil component and a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary allylic alcohol, an alicyclic compound and an olefinic compound." +11324809,"4-O-alpha-D-glucopyranosylmoranoline is a monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has a role as a metabolite. It is a monosaccharide derivative and an alpha-D-glucoside. It derives from an alpha-D-glucose and a duvoglustat." +71581098,2-[(3S)-3-amino-3-carboxypropyl]-L-histidine is a 2-(3-amino-3-carboxypropyl)-L-histidine in which position 3 on the side-chain has S-configuration. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion. +49791756,1-octadecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as octadecyl. It is a conjugate acid of a 1-octadecylglycerone 3-phosphate(2-). +16082057,"Quillaic acid alpha-L-Arap-(1->4)-alpha-L-Arap-(1->3)-beta-D-Xylp-(1->4)-alpha-L-Rhap-(1->2)-beta-D-fucopyranosyl ester is a triterpenoid saponin that is the pentasaccharide derivative of quillaic acid. Isolated from the roots of Gypsophila oldhamiana, it exhibits immunomodulatory activity. It has a role as an immunomodulator and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a carboxylic ester, an aldehyde and a pentasaccharide derivative. It derives from a quillaic acid." +56926208,"Withalongolide L is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 6alpha-hydroxy steroid, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin." +9543130,6-hydroxycyclohex-1-ene-1-carbonyl-CoA is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-). +185623,"Parfumine is a benzylisoquinoline alkaloid isolated from Fumaria vaillantii and Fumaria parviflora. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, an azaspiro compound, an oxacycle and a member of phenols." +5282709,"2-heptenoic acid is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid." +13948283,3-diazoniobenzenesulfonate is the aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate. +45259183,2-aminobut-2-enoate is conjugate base of 2-aminobut-2-enoic acid. It is a conjugate base of a 2-aminobut-2-enoic acid and a 2-aminobut-2-enoic acid zwitterion. +70679254,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide." +91845264,"Beta-D-Glcp-(1->4)-[beta-D-Manp-(1->3)]-D-Galp is a trisaccharide that is D-galactomannose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-mannopyranosyl and beta-D-glucopyranosyl derivatives, respectively." +443188,(3R)-3-isopropenyl-6-oxoheptanoate is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration. It is a conjugate base of a (3R)-3-isopropenyl-6-oxoheptanoic acid. It is an enantiomer of a (3S)-3-isopropenyl-6-oxoheptanoate. +10111,"Methylguanidine is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a methylguanidinium." +168759,"(-)-pluviatolide is a butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has a role as a plant metabolite. It is a member of phenols, a member of benzodioxoles, an aromatic ether, a lignan and a butan-4-olide." +73607,"Sakuranin is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a sakuranetin." +71092190,Beta-D-Glcp-(1->2)-beta-D-Xylp-(1->2)-beta-D-Xylp is a trisaccharide consisting of a beta-D-glucopyranose residue and two beta-D-xylopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-beta-D-Xylp. +132274114,O-[(11E)-octadecenoyl]-D-carnitine is an O-acyl-D-carnitine in which the acyl group is specified as (11E)-octadecenoyl. It has a role as a human xenobiotic metabolite. It is an O-octadecenoylcarnitine and an O-acyl-D-carnitine. It derives from a trans-vaccenic acid. +24778828,"1-octadecanoyl-2-[(6Z,9Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an octadecanoic acid." +21124617,"D-xylulose 1,5-bisphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylulose 1,5-bisphosphate; major microspecies at pH 7.3. It is a conjugate base of a D-xylulose 1,5-bisphosphate." +6325266,Glucoraphanin(1-) is a glucosinolate that is the conjugate base of glucoraphanin. It derives from a butylglucosinolate. It is a conjugate base of a glucoraphanin. +139291707,Adipiodone(2-) is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone. +25244920,Trans-9-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3. It is a conjugate base of a trans-9-octadecenoyl-CoA. +6437380,"Lumefantrine is a member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a tertiary amine, a member of monochlorobenzenes, a secondary alcohol and a member of fluorenes." +122164849,"20,20-dihydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20-dihydroxyleukotriene B4." +192816,"Cyclo(tyrosyl-tyrosyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by p-hydroxybenzyl groups." +70678673,"D-glucosyl 6-hydroxyindole-3-carboxylate is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid." +136948127,GDP-valienol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is a conjugate base of a GDP-valienol. +135398753,"2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate." +129626810,Allocholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allocholoyl-CoA. +138453941,"1-myristoyl-sn-glycero-2,3-cyclic-phosphate(1-) is an organic molecular entity and a 1-acyl-sn-glycero-2,3-cyclic phosphate(1-). It derives from a tetradecanoate, a 1-myristoyl-sn-glycero-3-phosphocholine and a 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion." +66707,"Naphthalene-2,7-disulfonic acid is a naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic." +1676,"Enprofylline is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has a role as a non-steroidal anti-inflammatory drug, a bronchodilator agent, an anti-asthmatic drug and an anti-arrhythmia drug." +11315692,"4,4'-diapo-zeta-carotene is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene." +159911,"Guattegaumerine is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It derives from a dauricine." +14191260,"Tatridin B is a germacrane sesquiterpenoid found Tanacetum vulgare that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14 and in which the hydroxy group at position 1 has epimerised from alpha- to beta-. It has a role as a metabolite. It is a gamma-lactone, a germacrane sesquiterpenoid, a diol and an organic heterobicyclic compound." +65130,"Hexamidine is a polyether that is the bis(4-guanidinophenyl) ether of hexane-1,6-diol. It has a role as an antimicrobial agent and an antiseptic drug. It is an aromatic ether, a member of guanidines and a polyether. It derives from a hexane-1,6-diol." +9993,1-bromo-4-fluorobenzene is a member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4. It is a member of bromobenzenes and a member of monofluorobenzenes. +9322,Thiocyanate is a pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has a role as a human metabolite. It is a pseudohalide anion and a sulfur molecular entity. It is a conjugate base of an isothiocyanic acid and a thiocyanic acid. +14311666,"2alpha-hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 2. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an androstanoid, a 2alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone." +91846112,"Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-D-Galp is an amino trisaccharide consisting of 2-acetamido-beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Gal-(1->4)-D-Gal." +9930744,"Laccaridione B is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether." +102571762,"19-hydroxyprostaglandin H1 is a prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a bridged compound, an olefinic compound, an organic peroxide, an oxylipin, a prostaglandins H and a secondary alcohol. It derives from a prostaglandin H1. It is a conjugate acid of a 19-hydroxyprostaglandin H1(1-)." +11954136,"3-(3,4-dichlorophenyl)-1-hydroxy-1-methylurea is a member of the class of ureas that is 1-methylurea substituted by a hydroxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It is a dichlorobenzene and a member of phenylureas." +18945826,M-azobenzenesulfonic acid is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a m-azobenzenesulfonate. +11870240,"Ursodeoxycholate is a bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an ursodeoxycholic acid." +54690916,5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate is a pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. +121232681,"Mono(6-carboxy-2-methylheptyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 7-hydroxy-2,6-dimethylheptanoic acid. It is a dicarboxylic acid and a phthalic acid monoester." +15130,Levacetylmethadol is an acetate ester and a tertiary amino compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist. +54792409,"Tetrindole mesylate is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole mesylate. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole mesylate and a (S)-tetrindole mesylate." +20848951,"16alpha-hydroxydehydroepiandrosterone 3-sulfate is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has a role as a human xenobiotic metabolite. It is a steroid sulfate, a 17-oxo steroid, an androstanoid, a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a dehydroepiandrosterone. It is a conjugate acid of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-)." +3120,"Diuron is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a dichlorobenzene and a member of phenylureas." +102247148,"(+)-phytocassane A is a phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2alpha, 13 and 14 positions, respectively. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone." +54687841,"Carlosic acid is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative." +6857398,D-fuconate is the conjugate base of D-fuconic acid; major species at pH 7.3. It is a conjugate base of a D-fuconic acid. +11360765,"1-[(pentanoyl)-phloroglucinyl]-beta-D-glucopyranoside is a beta-D-glucoside compound having a (pentanoyl)-phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, an aromatic ketone and a member of catechols. It derives from a phloroglucinol." +42608342,Tetradecasphingosine is a sphingoid that is the C14-analogue of sphingosine. It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphingosine(1+). +24598,Chromium trinitrate is an inorganic nitrate salt consisting of chromium and nitrate in which the ratio of chromium (in the +3 oxidation state) to nitrate is 1:3 It is an inorganic nitrate salt and a chromium coordination entity. It contains a chromium(3+). +91826565,(2S)-2-methyltetradecanoyl-CoA(4-) is a (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is a (2S)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2S)-2-methyltetradecanoyl-CoA. +6950105,"3-(3,4-dihydroxyphenyl)propanoate is a monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)propanoic acid." +70679083,N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +3009552,"Bauhinoxepin B is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a dibenzooxepine, a polyphenol and an aromatic ether." +132472348,"14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid." +25201268,"Docosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of docosanoyl-CoA (behenoyl-CoA); major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It derives from a docosanoic acid. It is a conjugate base of a docosanoyl-CoA." +71581059,DTDP-4-dehydro-6-deoxy-alpha-D-gulose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-alpha-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-gulose. +46173947,"3-amino-2,3-dideoxy-scyllo-inosose is a trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). It is a trihydroxycyclohexanone and a primary amino compound. It derives from a scyllo-inositol. It is a conjugate base of a 3-ammonio-2,3-dideoxy-scyllo-inosose(1+)." +8204,"1-dodecylguanidine is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aliphatic nitrogen antifungal agent. It contains a dodecyl group and a guanidino group. It is a conjugate base of a 1-dodecylguanidine(1+)." +53477839,"(4E,7E,10E,13E,16E,19E)-docosahexaenoylcarnitine is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has a role as a rat metabolite and a mouse metabolite." +11989732,"Asp-Gly-Pro is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It derives from a L-aspartic acid, a glycine and a L-proline." +54288091,N-heptanoyl-L-homoserine is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. It is a non-proteinogenic amino acid derivative and a N-acyl-L-amino acid. It derives from a L-homoserine. +46878508,Neopinone(1+) is the trialkylammonium ion resulting from the protonation of the amino group of neopinone. It is a conjugate acid of a neopinone. +146480,L-methioninamide is an amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-methionine derivative. +5281873,"Cyhalothrin is a carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether, a nitrile, an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid." +11468733,"Protopanaxatriol is a tetracyclic triterpenoid sapogenin (isolated from ginseng and notoginseng) that is that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions and in which a double bond has been introduced at the 24-25 position. It has a role as a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +160205,"13-oxo-9,11-octadecadienoic acid is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is an enone and an oxooctadecadienoic acid." +165220,Methyl beta-D-glucuronoside is a derivative of beta-D-glucuronic acid in which a methyl group is present at the anomeric position. It derives from a beta-D-glucuronic acid. +25202539,N-(4-aminobenzoyl)-L-glutamate is a dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid. It is a conjugate base of a N-(4-aminobenzoyl)-L-glutamic acid. +86290047,Desferrialbomycin epsilon is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-). +45103834,"(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a secondary alcohol, a primary alcohol and a polyphenol." +85833,"(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene." +15942876,1-deoxy-D-altro-heptulose 7-phosphate is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a 1-deoxy-D-altro-heptulose 7-phosphate(2-). +518900,Methyl 2-(4-hydroxyphenyl)acetate is a methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a methyl ester. It derives from a 4-hydroxyphenylacetic acid. +91847012,Alpha-L-Fucp-(1->2)-alpha-D-Galp is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose. +7016065,Thr-Ser is a dipeptide formed from L-threonine and L-serine residues. It has a role as a metabolite. It derives from a L-threonine and a L-serine. +10019350,Beta-aminoarteether is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is an artemisinin derivative and a primary amino compound. +11201358,"Bielschowskysin is a diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a diterpenoid, an acetate ester, a gamma-lactone, a cyclic acetal and an organic heterohexacyclic compound." +65211,Rhodamine 6G(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation. +5281676,"Oxyayanin A is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone." +6931074,L-alpha-phenylglycine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a L-alpha-phenylglycine. +9548708,"Cadinane is a sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. It is a terpenoid fundamental parent and a sesquiterpene." +4072364,"1,2-dimyrsitoylphosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dimyristoyl phosphatidic acid." +439273,3-dehydro-L-gulonic acid is a derivative of L-gulonic acid having a keto group at the 3-position. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate. +5320250,"(Z)-beta-ocimene is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). It has a role as a plant metabolite." +73766,Fluoroacetaldehyde is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has a role as a cardiotoxic agent. It is an organofluorine compound and an aldehyde. It derives from an acetaldehyde. +69362,3-hydroxyisovaleric acid is a 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has a role as a human metabolite. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 3-hydroxyisovalerate. +5280516,"Precorrin-2 is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has a role as an Escherichia coli metabolite. It is a precorrin and a member of isobacteriochlorins. It is a conjugate acid of a precorrin-2(7-)." +87691,"Loganin is an iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. It has a role as a plant metabolite, a neuroprotective agent, an EC 3.4.23.46 (memapsin 2) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-inflammatory agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a cyclopentapyran, a beta-D-glucoside, an enoate ester, a monosaccharide derivative, an iridoid monoterpenoid, a methyl ester and a secondary alcohol." +16061058,(R)-2-hydroxy-alpha-linolenic acid is a HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer) It is a HOTrE and a 2-hydroxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroxy-alpha-linolenate. +52952205,"Pescaprein XXI is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line It has a role as a metabolite. It is a resin glycoside, a pentasaccharide derivative, a cinnamate ester, a macrocyclic lactone and a dodecanoate ester. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid, a dodecanoic acid and a jalapinolic acid." +15340727,"(22E,24R)-3beta,5alpha-dihydroxyergosta-7,22-dien-6-one is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at position 3 and 5 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is an ergostanoid, a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6-oxo steroid and a tertiary alpha-hydroxy ketone." +11647397,"9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound." +94206,D-alloisoleucine is an alloisoleucine and a D-alpha-amino acid. It is an enantiomer of a L-alloisoleucine. It is a tautomer of a D-alloisoleucine zwitterion. +76196,"4,4'-disulfanyldibutanoic acid is an organic disulfide resulting from the formal oxidative dimerisation of 4-sulfanylbutanoic acid. It is an organic disulfide and a dicarboxylic acid. It derives from a 4-sulfanylbutanoic acid. It is a conjugate acid of a 4,4'-disulfanyldibutanoate." +91826606,"Lipid A 4'-(2-aminoethyl diphosphate) is a member of the class of lipid As in which the 4' phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 4'-(2-aminoethyl diphosphate)(3-)." +54671716,"(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether." +227596,"3-methoxyestra-1,3,5(10)-trien-16beta-ol is a 16beta-hydroxy steroid that is estra-1,3,5(10)-trien-16beta-ol substituted by a methoxy group at position 3. It derives from a hydride of an estrane." +25201676,"Alpha-D-glucose 1,6-bisphosphate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of an alpha-D-glucose 1,6-bisphosphate." +442140,"Acroptilin is a sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties. It has a role as an anti-allergic agent and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, an epoxide, an olefinic compound, a tertiary alcohol, a secondary alcohol, an organochlorine compound and an organic heterotetracyclic compound." +441674,"Cyanidin 3-O-rutinoside is a rutinoside consisting of cyanidin having the rutinosyl group at the 3-position. It is an anthocyanin cation, a disaccharide derivative, a member of benzenes and a rutinoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside betaine." +4359436,4-chlorobenzoate is a chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-chlorobenzoic acid. +91828292,"(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)." +439853,3-dehydrosphinganine is a 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a 3-dehydrosphinganinium(1+). +7704,"Gamma-octalactone is a gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as a fungal metabolite, a mouse metabolite, a mammalian metabolite, an insect attractant, a plant metabolite and a flavouring agent. It is a gamma-lactone, a tetrahydrofuranone and a volatile organic compound." +19236,"3',5'-cyclic CMP is a 3',5'-cyclic pyrimidine nucleotide having cytosine as the nucleobase. It has a role as a human metabolite. It is a conjugate acid of a 3',5'-cyclic CMP(1-)." +135398620,GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-) is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-4-dehydro-6-deoxy-alpha-D-mannose. +51351764,Alpha-L-Rhap-(1->3)-alpha-D-Galp is a glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position. It has a role as an epitope. +20393,"Mono(2-ethylhexyl) phthalate is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a mono(2-ethylhexyl) phthalate(1-)." +10342967,"(+)-taxifolin 3-O-beta-D-arabinopyranoside is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a beta-D-arabinopyranose and a (+)-taxifolin." +49852449,Beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +71464563,"Ala-Leu-Leu-His is a tetrapeptide composed of L-alanine, two L-leucine units, and an L-histidine joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-histidine." +76966397,(R)-17-hydroxyoctadecanoic acid is an (omega-1)-hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a hydroxyoctadecanoic acid. +123658,"D-ribulose 1,5-bisphosphate is a ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has a role as an Escherichia coli metabolite and a plant metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1,5-bisphosphate(4-)." +88250,O-methylserine is a serine derivative that is L-serine with a methyl group replacing the hydrogen on the hydroxy side chain. It has a role as a metabolite. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid. +135509141,3'-MANT-GTP is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 3'-MANT-GDP. +13966146,"Salviol is a meroterpenoid that is ferruginol which has been substituted by an alpha-hydroxy group at position 6. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid. It derives from a ferruginol." +70678666,"Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)." +146014744,"N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a disaccharide derivative." +135397966,"Polyneuridine aldehyde is an alkaloid ester, a methyl ester, an aldehyde and an organic heterotetracyclic compound. It derives from a sarpagine." +44224024,"6'-apo-beta-carotenal is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is an apo carotenoid and an enal." +13807318,2-ethyl-3-hydroxybutyric acid is a 3-hydroxy monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and hydroxy groups respectively. It is a 3-hydroxy monocarboxylic acid and a secondary alcohol. +1195,"Isopentenyl diphosphate is a prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen, an antioxidant, an antigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an isopentenyl diphosphate(3-)." +72193742,"(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA." +6441487,"1-octadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups positions 1 and 2 are specified as octadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and an octadecanoic acid." +135403821,"Rifapentine is a N-alkylpiperazine, a N-iminopiperazine and a member of rifamycins. It has a role as an antitubercular agent and a leprostatic drug." +8020,Dimethoxymethane is an acetal that is the dimethyl acetal derivative of formaldehyde. It is an acetal and a diether. It derives from a methanediol. +71245314,(9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside is a beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. It derives from a 18-hydroxyoleic acid. It is a conjugate acid of a (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside. +72551521,"(2S,3R)-cis-caftaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a cinnamate ester, a dicarboxylic acid, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a cis-caffeic acid." +86289908,"Eprinomectin component B1a is an avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. It is an avermectin analogue, a semisynthetic derivative, a member of acetamides, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative." +759856,"1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid is ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic." +71728462,"3-methylfumaryl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is a conjugate base of a 3-methylfumaryl-CoA." +25246117,"5-formyl-2-hydroxyhepta-2,4-dienedioate is dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 5-formyl-2-hydroxyhepta-2,4-dienedioic acid." +121596213,"1''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 1 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced particularly by CYP1A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol." +13314,"Lormetazepam is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound." +54708751,"U100313 is a pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). It has a role as a HIV protease inhibitor. It is a member of cyclopropenes, a carbamate ester, an anilide, a monocarboxylic acid amide and a member of 2-pyranones." +5354590,Oleylanilide is the fatty amide resulting from the formal condensation of oleic acid and aniline. It is an anilide and a fatty amide. It derives from an oleic acid. +45266783,"4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose." +129626827,"19-hydroxyprostaglandin I2 is a prostaglandin I that consists of prostaglandin I1 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins I, a secondary allylic alcohol, a triol and a hydroxy monocarboxylic acid. It derives from a prostaglandin I2. It is a conjugate acid of a 19-hydroxyprostaglandin I2(1-)." +70697726,"8-acetoxy-4,10-dihydroxy-2,11(13)-guaiadiene-12,6-olide is a sesquiterpene lactone and an organic heterotricyclic compound that is 2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan substituted by an acetoxy group at position 4, hydroxy groups at positions 6 and 9, methyl groups at positions 6 and 9, a methylidene group at position 3 and an oxo group at position 2. It is a guaianolide isolated from Chrysanthemum boreale and has been shown to exhibit cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester, a tertiary alcohol and a gamma-lactone." +86289178,"(9Z,12Z,15Z,18Z)-tetracosatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a polyunsaturated fatty acid anion and a tetracosatetraenoate. It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid." +90659819,4-aminobutyl beta-D-xylopyranoside is a glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the beta-xylosyl glycoside (BXG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a glycoside and a xylose derivative. It derives from a beta-D-xylose. +5460054,D-mannonate is the D-enantiomer of mannonate. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-mannonic acid. +53239703,"Alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp is a linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide." +5281995,"2,6-dimethyl-5-methylenehept-2-enoic acid is an alpha,beta-monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5. It derives from a 2-heptenoic acid." +91848758,"Beta-D-Galp-(1->2)-[beta-D-Glcp-(1->4)]-beta-D-Galp is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding beta-D-galactopyranoside and beta-D-glucopyranoside, respectively. It is a trisaccharide, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->2)-beta-D-Galp." +86290214,"3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid." +49852395,Alpha-D-Galp-(1->3)-D-GalpNAc is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position It is an amino disaccharide and a D-Galp-(1->3)-D-GalpNAc. +134160377,21-hydroxyhenicosanoate is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 21-hydroxyhenicosanoic acid. The major species at pH 7.3. It is a conjugate base of a 21-hydroxyhenicosanoic acid. +24580,Manganese(II) sulfate is a metal sulfate in which the metal component is manganese in the +2 oxidation state. It has a role as a nutraceutical. It is a metal sulfate and a manganese molecular entity. It contains a manganese(2+). +191808,Methyl uridin-5-yloxyacetate is a methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. It is a member of uridines and a methyl ester. +7083936,"Allodeoxycholate is a bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allodeoxycholic acid." +91853118,Alpha-D-Manp6P-(1->2)-alpha-D-Manp is a disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and a alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is a disaccharide phosphate and a glycosylmannose. +53262373,Alpha-Kdo-CH2OH-(2->4)-alpha-Kdo is a disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position. It has a role as an antigen. +629744,"(4-methylphenyl)(2-sulfanylidene[1,2,4]triazolo[5,1-b][1,3]benzothiazol-1(2H)-yl)methanone is a triazolobenzothiazole that is [1,2,4]triazolo[5,1-b][1,3]benzothiazole substituted at positions 1 and 2 by 4-methylbenzoyl and thioxo groups respectively. It is a triazolobenzothiazole and a thiocarbonyl compound." +440932,1-methylpyrrolinium is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium. +5153580,"Dihydromyricetin is a hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. It is a hexahydroxyflavanone, a 3',5'-dihydroxyflavanone, a secondary alpha-hydroxy ketone, a member of 4'-hydroxyflavanones and a member of dihydroflavonols. It derives from a myricetin." +102335043,"(+)-kolavelool is a member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). It is a diterpenoid, a member of octahydronaphthalenes and a tertiary allylic alcohol." +1712086,"(2S,4S)-rose oxide is a rose oxide in which both of the stereocentres have S configuration. It is also known as (+)-trans-rose oxide. It is an enantiomer of a (2R,4R)-rose oxide." +5282738,"2-tetradecenoic acid is a tetradecenoic acid having its double bond in the 2-position. It is a tetradecenoic acid and an alpha,beta-unsaturated monocarboxylic acid." +71464660,3-alpha-D-glucuronosyl-2-[(10R)-10-methyloctadecanoyl]-1-palmitoyl-sn-glycerol is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are palmitoyl (hexadecanoyl) and (10R)-10-methyloctadecanoyl respectively. It has a role as an antigen. +459122,3-(imidazol-1-yl)lactic acid is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and an imidazolyl carboxylic acid. It derives from a rac-lactic acid. +92974,"Droxidopa is a serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension It has a role as a prodrug, a vasoconstrictor agent and an antihypertensive agent. It is a catechol and a L-tyrosine derivative." +44608779,"Thr-Ala-Ser is a tripeptide composed of L-threonine, L-alanine, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-serine." +124190594,(24S)-hydroxycholesterol 24-sulfate is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-24 position. It is a steroid sulfate and a 3beta-hydroxy steroid. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 24-sulfate(1-). +3045227,"(2S)-1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine is a 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine that has S configuration. A selective agonist for both the 5-hydroxytryptamine 2B (5-HT2B) and 5-hydroxytryptamine 2C (5-HT2C)serotonin receptor subtypes, commonly used as fumarate salt. It has a role as a 5-hydroxytryptamine 2B receptor agonist and a 5-hydroxytryptamine 2C receptor agonist." +52921882,"Eoxin E4 is a leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid." +49859599,"(5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA." +5317592,"Gingerenone B is a diarylheptanoid that is (4E)-hept-4-en-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 7. It has been isolated from the rhizomes of Zingiber officinale. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols." +42609788,DTTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTTP. It is a conjugate acid of a dTTP(4-). +59190723,"MS-417 is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds It is a thienotriazolodiazepine, a member of monochlorobenzenes and a methyl ester. It is an enantiomer of a MS-566." +44558867,"Quaternium-52 is a quaternary ammonium salt in which a positively charged nitrogen is substituted by three (omega-hydroxy)poly(oxyethane-1,2-diyl)groups and one stearyl group, the counterion being phosphate. It is commonly used as a constituent of hairsprays. It has a role as a cosmetic and a surfactant. It is a quaternary ammonium salt and a phosphate salt." +92136147,"2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid derivative and a carbohydrate sulfonate. It is a conjugate acid of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-)." +119058155,"(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate." +441028,2-hydroxypropylphosphonic acid is a phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has a role as a mouse metabolite. It is a member of phosphonic acids and a secondary alcohol. It derives from a phosphonic acid. +9549284,"SL-327 is a nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and a neuroprotective agent. It is a member of (trifluoromethyl)benzenes, a nitrile, an enamine, an organic sulfide, a substituted aniline and a primary amino compound." +129626646,"(9Z)-heptadecenoate is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-heptadecenoic acid." +131708322,"HP_dp08_0006 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +6857512,2H-pyrrole is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is a tautomer of a 3H-pyrrole and a 1H-pyrrole. +5877,"Methylprednisolone acetate is an acetate ester resulting from the formal condensation of the 21-hydroxy function of 6alpha-methylprednisolone compound with acetic acid. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, an acetate ester, a steroid ester, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a 6alpha-methylprednisolone." +50900506,"(-)-(5S,6S,7S,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid." +14704026,"Phytochelatin 4 is a phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide." +227848,"21-acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo group at positions 3 and 20, a methyl group at position 6 and hydroxy groups at positions 11 and 17 respectively. It is a 3-oxo-Delta(4) steroid, a steroid ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +449215,"L-cycloserine is a 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has a role as an anticonvulsant, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor and an anti-HIV agent. It is an enantiomer of a D-cycloserine." +5356421,"Vernolic acid is a monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group. It has a role as a plant metabolite. It is an epoxy fatty acid, a monounsaturated fatty acid, a long-chain fatty acid and an epoxyoctadecenoic acid. It derives from an octadec-9-enoic acid. It is a conjugate acid of a vernolate." +71306346,Cobalt(II)-factor III(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt(II)-factor III; major species at pH 7.3. It is a conjugate base of a cobalt(II)-factor III. +3007984,"Beauvericin is a trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has a role as a mycotoxin, an antibiotic insecticide, an apoptosis inhibitor, a fungal metabolite, an ionophore, an antifungal agent, a P450 inhibitor and an antineoplastic agent." +91845613,"Beta-D-GlcpNAc-(1->3)-[6-deoxy-alpha-L-Galp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)]-D-GalNAc-ol is an aminopentasaccharide that is 2-acetamido-D-alactitol which has been glycosylated at positions 3 and 6 by 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-beta-D-glucopyranosyl groups, respectively. It is an amino pentasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc." +70679201,N-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +190,"Adenine is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine." +118797965,"(26R)-26-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-3-oxoheptacosanamide is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 26-hydroxy group of (26R)-26-hydroxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide." +86289957,Agrocinopine C is a member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of glucose. It has a role as a plant metabolite. It derives from a sucrose and a D-glucopyranose. +86583351,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a branched octasaccharide phosphate made up from two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester." +10323609,"7-oxotaurolithocholic acid is a bile acid taurine conjugate derived from 7-oxolithocholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a 7-oxolithocholic acid. It is a conjugate acid of a 7-oxotaurolithocholate." +56928008,N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is a conjugate base of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. +135476780,"3,N(4)-ethenocytosine is an organic heterobicyclic compound. It has a role as a mutagen. It derives from a cytosine. It derives from a hydride of an imidazo[1,2-c]pyrimidine." +71627165,Ala-His zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-His. It is a tautomer of a member of Ala-His. +71464623,Leu-Leu-Ser is a tripeptide composed of two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-serine. +11226684,Epoxomicin is a tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has a role as a proteasome inhibitor. It is a member of morpholines and a tripeptide. +22053132,"3-hydroxytetradecanoate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 3-hydroxytetradecanoic acid." +5281653,"2-O-methylswertianin is a member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol. It derives from a swertianin." +6927357,"Salicylurate is a monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric acid." +9815044,"(3beta,5alpha,7alpha)-3,7-dihydroxyandrostan-17-one is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid." +72715781,"Beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage." +21145041,(S)-2-hydroxyoctadecanoate is a 2-hydroxyoctadecanoate that has S configuration. The conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (S)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (R)-2-hydroxyoctadecanoate. +9543231,3-hydroxy-5-oxohexanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-5-oxohexanoic acid. +28343,Diethyldithiocarbamate is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is a conjugate base of a diethyldithiocarbamic acid. +72549028,"Dicloromezotiaz is a pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl. A mesionic insecticide used for control of rice hoppers. It has a role as an agrochemical. It is an iminium betaine, an organochlorine insecticide, a dichlorobenzene, a member of 1,3-thiazoles and a pyridopyrimidine." +5289501,"Arotinoid acid is a retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has a role as an antineoplastic agent, a retinoic acid receptor agonist and a teratogenic agent. It is a member of benzoic acids, a retinoid and a member of naphthalenes." +46182766,"(7S,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +17754131,"(S)-1,2-distearoylphosphatidylethanolamine is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is a conjugate base of a (S)-1,2-distearoylphosphatidylethanolaminium. It is an enantiomer of a (R)-1,2-distearoylphosphatidylethanolamine." +13831064,"(-)-epigallocatechin-(4beta->8)-(-)-epicatechin is a proanthocyanidin consisting of (-)-epigallocatechin and (-)-epicatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epigallocatechin and a (-)-epicatechin." +5283562,N-dodecanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid. +4342,N-acetylprocainamide is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides. +6475228,Beta-D-glucosyl-N-(tetracosanoyl)sphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +192917,4-(trimethylammonium)benzenediazonium is an aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another. It is an aromatic diazonium ion and a quaternary ammonium ion. +90659205,Mannose-1D-myo-inositol 1-phosphate(2-) is a phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is a conjugate base of a mannose-1D-myo-inositol 1-phosphate. +442149,"Rutarin is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has a role as a plant metabolite, an antiplasmodial drug and an antibacterial agent. It is a beta-D-glucoside, a monosaccharide derivative and a member of psoralens." +9546799,"1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion." +10398671,2-aminoethyl beta-D-glucoside is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide beta-D-glucopyranose. It is a beta-D-glucoside and a monosaccharide derivative. +2319,"Benfluralin is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline." +12816584,"(11S,16R)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16S)-misoprostol." +3035456,2-dehydro-D-gluconic acid is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-D-gluconate. +5311345,"PD123319 is an imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively It has a role as a vasoconstrictor agent, an endothelin receptor antagonist and an angiotensin receptor antagonist." +90658255,N-hydroxy-L-tetrahomomethionine is an N-hydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytetrahomomethionine. It is a conjugate acid of a N-hydroxy-L-tetrahomomethioninate. +124202399,"(18S)-resolvin E1(1-) is an icosanoid anion that is the conjugate base of (18S)-resolvin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E1." +91972296,"Archaeal dolichol is any one of a group of polyprenols made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an isoprenoid and a polyprenol." +135886635,"Ciliobrevin D is a member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has a role as an ATPase motor cytoplasmic dynein inhibitor. It is an enone, a dichlorobenzene, a nitrile and a member of quinazolines." +1781,"5,8,11-icosatriynoic acid is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid." +49792011,"(5R)-5-isopropenyl-1,2-dimethylcyclohexane 1-hydroperoxide is a peroxol (hydroperoxide) obtained from (-)-carvone via sequential methylenation and hydroperoxidation. It has a role as an allergen and a hapten. It derives from a (-)-carvone." +241572,Stigmastanol is a 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group. It has a role as an anticholesteremic drug and a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5alpha-stigmastane. +21775039,"5-hydroxy-7-prop-2-en-(E)-ylidene-7,7a-dihydro- 2H-cyclopenta[b]pyran-6-one is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the E isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterobicyclic compound, an enol, an enone and a cyclic ether." +16061227,"All-trans-3,4-didehydrolycopene is an acyclic carotene having the structure of lycopene with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond." +115250,Taraxasterol is a pentacyclic triterpenoid that is taraxastane with a beta-hydroxy group at position 3. It has a role as a metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane. +24778764,"1,2-dipalmitoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:2 in which both phosphatidyl acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid." +88994789,"(20S,23,25)-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol." +136227913,"5'-IAAGCm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of inosine, two adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus." +40467085,O-formylcefamandole(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of O-formylcefamandole. It is a conjugate base of an O-formylcefamandole. +25246061,Dodecaprenyl diphosphate is a polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +91861546,"Alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine." +31260,"Isoamylol is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane." +23663976,"(3R,5S)-fluvastatin sodium is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin sodium." +49852385,"(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid." +3033621,"Cinolazepam is a 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has a role as a sedative and an anticonvulsant. It is a 1,4-benzodiazepinone and an organochlorine compound." +40488287,Prostaglandin A2(1-) is a prostaglandin carboxylic acid anion resulting from the removal of the proton from the carboxy group of prostaglandin A2. It is a conjugate base of a prostaglandin A2. +439458,"7,8-dihydro-7,8-dihydroxykynurenic acid is the 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid. It derives from a kynurenic acid. It is a conjugate acid of a 7,8-dihydro-7,8-dihydroxykynurenate." +7173827,N-acetyl-beta-neuraminate is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-beta-neuraminic acid. +6439171,"Aurachin C is a C-type aurachin that is quinolin-4-one which is substituted by a hydroxy group at positions 1, a methyl group at position 2, and a triprenyl group at position 3. It has a role as a bacterial metabolite, an EC 1.8.5.4 (sulfide:quinone reductase) inhibitor and an antibacterial agent. It is a C-type aurachin, a member of hydroxylamines, a quinolone and an organic heterobicyclic compound." +122198273,"Azanigerone E is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +14900,1-monopalmitoylglycerol is a 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis. It has a role as a plant metabolite and an algal metabolite. It derives from a hexadecanoic acid. +195049,Palmitoyl sn-monothiophosphatidylcholine is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are both palmitoyl (hexadecanoyl); a chromogenic phospholipase A2 substrate that contains a palmitoyl thioester at the sn-2 position of the glycerol backbone. +86289669,Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-O[CH2]2NH2 is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and an ethanolamine. +9254,"Isoxazole is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles." +1549111,Cis-caffeic acid is the cis-isomer of caffeic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate acid of a cis-caffeate. +129626730,2-hydroxyisovaleryl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and a 2-hydroxy-3-methylacyl-CoA(4-). It derives from an isovaleryl-CoA(4-). It is a conjugate base of a 2-hydroxyisovaleryl-CoA. +129011099,"4-methoxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxyestrone 3-O-(beta-D-glucuronide)." +53248694,"Calcitriol 25-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a steroid glucosiduronic acid, a member of D3 vitamins and a beta-D-glucosiduronic acid. It derives from a calcitriol. It is a conjugate acid of a calcitriol 25-O-(beta-D-glucuronate)." +25271979,Sumatriptan(1+) is an organic cation obtained by protonation of the tertiary amino function of sumatriptan. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a sumatriptan. +40473139,Vindolinium(1+) is a vinca alkaloid cation that is the conjugate acid of vindoline; major species at pH 7.3. It is a conjugate acid of a vindoline. +71581088,"Astechrome is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of pyrazines and a member of indoles." +91859310,"Beta-D-Galp-(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp is a trisaccharide that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-galactopyranosyl groups, respectively. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp." +14325177,Omega-hydroxyheptacosanoic acid is a omega-hydroxy fatty acid that is heptacosanoic acid substituted by a hydroxy group at position 27. It derives from a heptacosanoic acid. +2723873,"Ponceau S is an organic sodium salt that is the tetrasodium salt of 3-hydroxy-4-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a Ponceau S(4-)." +145712506,"Labd-13(16),14-diene-9-ol is a labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is a labdane diterpenoid, a tertiary alcohol, an olefinic compound and a carbobicyclic compound." +15649435,"Cyclopeptine is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzyl group." +442474,"Linalyl acetate is a racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has a role as a flavouring agent, an antimicrobial agent and a food component. It contains a (R)-linalyl acetate and a (S)-linalyl acetate." +91853036,"Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-2-acetamido-2-deoxy-beta-D-GlcpNAc-(1->3)-D-Gal-ol is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-galactitol in which the hydroxy groups at positions 3 and 4 of the acetaminoglucopyranosyl moiety has been glycosylated by D-galactopyranosyl and L-fucosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides." +129626732,2-hydroxyheptadecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyheptadecanoic acid. It is a conjugate acid of a 2-hydroxyheptadecanoyl-CoA(4-). +11057755,Flumorph is a mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes such as downey mildew on vegetables and grapes. It has a role as an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains a (Z)-flumorph and an (E)-flumorph. +119058170,"17-HETE(1-) is a HETE anion that is the conjugate base of 17-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17-HETE." +146026570,Tryptophol-2-sulfonic acid is an indolyl alcohol that is tryptophol which is substituted by a sulfo group at position 2. It has a role as a plant metabolite. It is an indolyl alcohol and an organosulfonic acid. It derives from a tryptophol. +86583368,"Cleistanthin D is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a 2,3,4-tri-O-methyl-D-xylofuranosyl group. It is a member of cleistanthins and a monosaccharide derivative." +85908104,"4-hydroxy-6-(2-oxotridecyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound." +53354923,"(-)-duryne D is an enyne that is (4E,13Z,19Z,30E)-tetratriaconta-4,13,19,30-tetraene-1,33-diyne substituted by hydroxy groups at positions 3 and 32 (the 3R,32R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound." +70698280,"Cassiaoccidentalin B is a flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a luteolin." +70680260,"Celebixanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 2 and a prenyl group at position 1. Isolated from Cratoxylum celebicum and the roots of Cratoxylum cochinchinense, it exhibits cytotoxic and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of xanthones, a polyphenol and an aromatic ether." +9865587,"SD-06 is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol." +91972211,"(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-)." +91825625,4-hydroxy-6-(2-oxoundec-10-en-1-yl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group. +23615865,"Hapten OTAf is a synthetic phenylalanine derivative consisting of a 1:1 diatereoisomeric mixture of ochratoxin A and its isochromenyl C-3 epimer. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, a (S)-(+)-allantoin and a phenylalanine derivative. It contains an ochratoxin A." +122391335,"14(R),15(S)-DiHPETE is an icosanoid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHPETE(1-)." +90658055,"DTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose." +10891603,"(5Z,8Z,11Z,14Z)-icosatetraen-1-ol is a long-chain primary fatty alcohol that is (5Z,8Z,11Z,14Z)-icosatetraene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group." +53355242,"Paraminabeolide E is a withanolide that is the C-25 epimer of paraminabeolide D. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an ergostanoid, a secondary alcohol, a withanolide and a 3-oxo-Delta(1),Delta(4)-steroid." +7359122,Phe-Val is a dipeptide formed from L-phenylalanine and L-valine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-valine. +45266526,(R)-2-hydroxynonanoate is the anion of (R)-2-hydroxynonanoic acid. It derives from a nonanoate. It is a conjugate base of a (R)-2-hydroxynonanoic acid. +71736,"Cefazedone is a first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a member of thiadiazoles, a carboxylic acid and a member of 4-pyridones." +131708321,"HP_dp08_0007 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4). It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +25203440,N-methylphenylethanolaminium is an ammonium ion that is the conjugate acid of N-methylphenylethanolamine; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a N-methylphenylethanolamine. +27350,"Pancuronium bromide is a bromide salt consisting of two bromide ions and one pancuronium dication. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It contains a pancuronium." +5152312,"4-iodophenylalanine is a phenylalanine derivative that is phenylalanine carrying an iodo group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and an organoiodine compound." +119343,"NPC-567 is a ten-membered oligopeptide comprising D-arginyl, L-arginyl, L-prolyl, (4R)-4-hydroxy-L-prolyl, glycyl, L-phenylalanyl, L-seryl, D-phenylalanyl, L-phenylalanyl and L-arginine residues joined in sequence. It has a role as a bradykinin receptor antagonist. It derives from a bradykinin." +11823361,"Oleuropein (dialdehyde form) is an enal, a member of catechols, a dialdehyde and a carboxylic ester. It has a role as a plant metabolite. It derives from a hydroxytyrosol." +194365,"Thermospermine is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is a polyazaalkane and a tetramine. It is a conjugate base of a thermosperminium(4+)." +24796789,(7-methyloctyl)sulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (7-methyloctyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (7-methyloctyl)sulfamate. +5312120,"Ro 41-5253 is a thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a heptyloxy group, while the hydrogen at position 6 is replaced by a 1-phenylprop-1-en-2-yl group, the phenyl group of which is substituted at the para position by a carboxy group. It is a selective antagonist for retinoic acid receptor alpha. It has a role as a retinoic acid receptor alpha antagonist and an apoptosis inducer. It is a thiochromane, a sulfone, a member of benzoic acids and an aromatic ether." +74761,"S-propyl propanethiosulfinate is a sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol. It has a role as a plant metabolite, a rat metabolite, an antioxidant and an antibacterial agent. It is a sulfoxide and a sulfinic acid derivative." +443767,"2,3,9,10-tetrahydroxyberbine is a berberine alkaloid that is berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has a role as a metabolite. It is a berberine alkaloid, a polyphenol and an organic heterotetracyclic compound. It derives from a berbine." +153847,"Carpropamid is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has a role as an EC 4.2.1.94 (scytalone dehydratase) inhibitor, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a cyclopropylcarboxamide, a member of monochlorobenzenes and an amide fungicide." +23724749,N(6)-(dimethylallyl)adenosine 5'-diphosphate is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is a purine ribonucleoside 5'-diphosphate and an adenosine 5'-phosphate. It derives from an ADP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-). +205,2-amino-3-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite. +15378085,"1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It derives from a linoleic acid and an octadecanoic acid." +102571776,"5-hydroperoxy-15-HETE(1-) is an icosanoid anion that is the conjugate base of 5-hydroperoxy-15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxy fatty acid anion, a hydroxy fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a 5-hydroperoxy-15-HETE." +11134575,"Beta-D-GlcpA-(1->3)-D-GalpNAc6S is a carbohydrate sulfate that is 2-acetamido-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. It is an amino disaccharide, a carbohydrate acid derivative, a member of acetamides and an oligosaccharide sulfate." +10290861,"Conduritol A is a conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. It has a role as a metabolite." +25171914,"2'-O-sulfo-2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +21141346,"Erybraedin A is a member of the class of pterocarpans that is 3,9-dihydroxypterocarpan substituted with prenyl groups at positions 4 and 10 (the 6aR,11aR stereoisomer). Isolated from Erythrina stricta and Erythrina zeyheri, it exhibits antibacterial, antimycobacterial, antiplasmodial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is a member of pterocarpans and a member of phenols. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan." +151182,"5-methoxy-N,N-diisopropyltryptamine is a member of tryptamines. It has a role as a hallucinogen. It derives from a N,N-diisopropyltryptamine and an O-methylserotonin." +86583394,"3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group (the 1R,2S,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, an epoxide, a secondary alcohol and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate." +110680,"Hydnocarpic acid is a cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is a cyclopentenyl fatty acid, a monounsaturated fatty acid and a long-chain fatty acid." +18302,"1,2,4-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as a bacterial xenobiotic metabolite and an Escherichia coli metabolite. It derives from a hydride of a butane." +67427,N(alpha)-acetyl-L-arginine is an N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite. It is a conjugate acid of a N(alpha)-acetyl-L-argininate. +69131857,"Galaxolidone is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a member of isochromenes, an organic heterotricyclic compound and a delta-lactone." +70698771,"1-tetracosyl-2-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. It is a phosphatidylcholine O-44:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-8,11,14,17-icosatetraenoic acid." +13818,Methylphosphonic acid is a one-carbon compound that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a methylphosphonate(1-). +44139747,"Brartemicin is a glycosyl glycoside derivative that consists of alpha,alpha-trehalose substituted at positions 6 and 6' by O-2,4-dihydroxy-6-methylbenzoyl groups. It is isolated from the culture broth of actinomycete, Nonomuraea, and has antitumor activity. It has a role as a metabolite and an antimicrobial agent. It is a member of resorcinols, a glycosyl glycoside derivative and a benzoate ester. It derives from an o-orsellinic acid and an alpha,alpha-trehalose." +3083548,"Noribogaine is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has a role as a psychotropic drug, a serotonin uptake inhibitor, a NMDA receptor antagonist and a kappa-opioid receptor agonist. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a tertiary amino compound and a secondary amino compound. It derives from an ibogaine. It is a conjugate base of a noribogaine(1+)." +10260120,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-octadecanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid. +86289079,"Dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of 4'-methoxyisoflavones." +56946894,"N-(2-[(2-aminoethyl)(methyl)amino]-5-{[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino}phenyl)acetamide is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, {3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenyl}nitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of cyclopropanes, a nitrile, a substituted aniline, a secondary amino compound, a member of acetamides and a tertiary amino compound." +15607556,"Ammonium phosphate sulfate is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and an inorganic sulfate salt." +46931114,N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion is dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine. +11988260,"1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone is a monosaccharide derivative that is alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It is a beta-D-glucoside, a monosaccharide derivative and a monohydroxyanthraquinone. It derives from an alizarin." +448837,"HP_dp02_0009 is an unsaturated heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid. Sequence: DUA2S-GlcNS6S. It is an unsaturated heparin disaccharide, an oligosaccharide sulfate and a monocarboxylic acid. It is a conjugate acid of a heparin disaccharide I-S(4-)." +788,Preuroporphyrinogen is a member of bilanes. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a preuroporphyrinogen(8-). +72715821,1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate. +5404,"1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a N-alkylpiperazine, a N-arylpiperazine, an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal and a dichlorobenzene." +2761171,"Ethionamide is a thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has a role as an antitubercular agent, an antilipemic drug, a fatty acid synthesis inhibitor, a leprostatic drug and a prodrug. It is a member of pyridines and a thiocarboxamide." +73086,Gly-Ser is a dipeptide composed of glycine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-serine. +71586977,"Selinone is a dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has a role as an antifungal agent and a plant metabolite. It is a dihydroxyflavanone, an aromatic ether and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +14682824,6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranose is an alpha-L-arabinofuranoside resulting from the formal condensation of the 6-hydroxy group of beta-D-glucopyranose with the anomeric hydroxy group of alpha-L-arabinofuranose. +11618,Oxepane is a saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is a saturated organic heteromonocyclic parent and a cyclic ether. +10129877,Oxygen-15 atom is the radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s. +2159,"Amisulpride is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrrolidines, an aromatic amine, a sulfone, a member of benzamides and an aromatic amide." +135445694,"Oplophorus luciferin is an imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively. It has a role as a luciferin. It is a member of phenols and an imidazopyrazine. It derives from a hydride of an imidazo[1,2-a]pyrazine." +25245199,5-amino-6-(5-phospho-D-ribosylamino)uracil(2-) is the dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil. It is a conjugate base of a 5-amino-6-(5-phospho-beta-D-ribosylamino)uracil. +164544,"Peonidin chloride is an anthocyanidin chloride that has peonidin as the cationic component. It has a role as a metabolite, an antineoplastic agent, an apoptosis inducer and an antioxidant. It contains a peonidin." +5362449,"Levomethorphan is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. It has a role as an opioid analgesic and a prodrug. It derives from a Levorphanol. It is an enantiomer of a dextromethorphan." +23615207,"2-hydroxy-4-oxobutane-1,2,4-tricarboxylate is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid." +3566770,Dimethyldithiocarbamate is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is a conjugate base of a dimethyldithiocarbamic acid. +71297914,"Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino nonasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched trisaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is a glucosamine oligosaccharide, an amino nonasaccharide and a (Hex)6,7(HexNAc)2." +71448969,(2S)-methylsuccinyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid. It is a conjugate acid of a (2S)-methylsuccinyl-CoA(5-). +53481771,"1-tetracosyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid." +22880,"N-methyl-D-aspartic acid is an aspartic acid derivative having an N-methyl substituent and D-configuration. It has a role as a neurotransmitter agent. It is a D-alpha-amino acid, a D-aspartic acid derivative, an amino dicarboxylic acid and a secondary amino compound." +50909886,Ciguatoxin IJKLM ring fragment is a polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and an organic heteropentacyclic compound. +86290011,"1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate." +70679150,N-octacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +25077775,"Samaderine Y is a quassinoid isolated from Ailanthus malabarica and Quassia indica and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone." +52921610,Alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->3)-alpha-D-Rhap is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has a role as an epitope. +91819926,"Dihydrobisanhydrobacterioruberin is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol." +70679095,N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +91860979,"Beta-D-GlcpNAc-(1->3)-[beta-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyanosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide." +45266883,"5,6-dimethyl-3-pentadecylcatechol is catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen." +25058172,"3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde is a diamine and an aldehyde. It has a role as a metabolite and an antifouling biocide. It derives from a hydride of a 1,3,5-triazine." +11212172,"Gamendazole is a member of the class of indazoles that is 3-(indazol-3-yl}prop-2-enoic acid carrying additional 2,4-dichlorobenzyl and trifluoromethyl substituents at positions 1 and 6 respectively. An orally active antispermatogenic compound with antifertility effects that is a potential male contraceptive drug. It has a role as a Hsp90 inhibitor, a eukaryotic translation elongation factor 1alpha 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an olefinic compound, a dichlorobenzene and an organofluorine compound. It derives from a lonidamine." +21678235,"3,3-dimethyl-1-cyclohexen-1-ol is a alicyclic compound that is 3,3-dimethylcyclohex-1-ene carrying a single hydroxy group at position 1. It is an enol and an alicyclic compound." +161597,"Methylseleninic acid is an organoselenium compound that is seleninic acid in which the hydrogen attached to selenium is replaced by a methyl group. It has a role as a human xenobiotic metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a one-carbon compound and an organoselenium compound. It derives from a seleninic acid." +5289452,"P-Ts-L-Lys-Me is a methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid. It has a role as a metabolite. It is a sulfonamide, a methyl ketone and a primary amine. It derives from a L-lysine." +5326965,2-phospho-L-lactic acid is the (S)-enantiomer of 2-phospholactic acid. It is a carboxyalkyl phosphate and a 2-phospholactic acid. It is a conjugate acid of a 2-phospho-L-lactate and a 2-phosphonato-L-lactate(3-). +11141754,18(R)-HETE is an 18-HETE in which the 18-hydroxy group has R-configuration. It has a role as a human xenobiotic metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 18(R)-HETE(1-). +11966281,Diphenate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a diphenic acid. It is a conjugate acid of a diphenate(2-). +25200879,N-(indol-3-ylacetyl)glutamine is a N(2)-acylglutamine that has indol-3-ylacetyl as the acyl group. It has a role as a human urinary metabolite. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indol-3-ylacetyl)glutaminate. +16081932,"1-O-oleoyl-sn-glycero-3-phosphocholine is an oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (18:1/0:0), a 1-O-acyl-sn-glycero-3-phosphocholine and an oleoyl-sn-glycero-3-phosphocholine." +91846503,"Beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides." +49852392,"6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is a tautomer of a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." +70678730,Carboxyspermidine(2+) is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 10; the major structure of carboxyspermidine at pH 7.3. It is a conjugate acid of a carboxyspermidine. +17756586,"(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. It derives from a cholic acid." +10311306,"Rolapitant is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a member of piperidines and an organofluorine compound. It is a conjugate base of a rolapitant(1+)." +132472377,Gypsogenate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of gypsogenic acid; major species at pH 7.3. It is a conjugate base of a gypsogenic acid. +86583510,"3,5-dihydroxyphenylacetyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3,5-dihydroxyphenylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,5-dihydroxyphenylacetyl-CoA." +5283188,"11(R)-HEPE is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and an algal metabolite. It is a conjugate acid of an 11(R)-HEPE(1-)." +5288442,5-dehydro-4-deoxy-D-glucarate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate. It derives from a D-glucarate(2-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucarate(1-). +91850620,"Beta-D-Glcp-(1->3)-alpha-D-GlcpNAc is an amino disaccharide that is an N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a glycosylglucose derivative, a beta-D-glucoside and a member of acetamides." +123554,Methylsulfanol is an S-alkylsulfenic acid in which the alkyl group is specified as methyl. It is a one-carbon compound and a S-alkylsulfenic acid. +129626747,"19-hydroxycarbocyclic thromboxane A2 is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 19. It is a bridged compound, a cyclic ether, a hydroxy monocarboxylic acid, a secondary allylic alcohol, a thromboxane and a diol. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 19-hydroxycarbocyclic thromboxane A2(1-)." +441923,"Ginsenoside Rg1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +33700,Triethanolammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and triethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate. +70678899,"Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +25195404,Hydrabamine(1+) is an ammonium ion derivative. It is a conjugate base of a hydrabamine(2+). It is a conjugate acid of a hydrabamine. +440311,3-amino-3-(4-hydroxyphenyl)propanoic acid is a beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position. It has a role as a bacterial metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-amino-3-(4-hydroxyphenyl)propanoate. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion. +247929,"Delta(1)-progesterone is a 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. It is a 20-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a progesterone. It derives from a hydride of a steroid fundamental parent." +16070017,Macrophomate is a methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoate. It is a conjugate base of a macrophomic acid. +24779495,2-acetyl-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as acetyl. It derives from an acetic acid. +24778654,"1,2-di-O-pentadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the acyl group specified at positions 1 and 2 is pentadecanoyl. It derives from a pentadecanoic acid." +11116489,"(4R,7S)-7-isopropyl-4-methyloxepan-2-one is a 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration. It has a role as a plant metabolite. It is a 7-isopropyl-4-methyloxepan-2-one, a terpene lactone and a monoterpenoid. It is an enantiomer of a (4S,7R)-7-isopropyl-4-methyloxepan-2-one." +16212221,Propachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and an organosulfonic acid. +72551527,"(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA." +72214,"Oxetanocin A is a nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has a role as a bacterial metabolite, an antibacterial agent and an anti-HIV agent. It is a member of oxetanes, a nucleoside analogue, a primary alcohol and a diol. It derives from an adenine." +10335676,"(2S)-5,7-dimethoxy-8-formylflavanone is a dimethoxyflavanone that is 5,7-dimethoxyflavanone substituted by a formyl group at position 8. Isolated from the stem bark of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone and an aldehyde." +3948,"Lomefloxacin is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic." +64860,"3,4,5-trimethoxydihydrocinnamic acid is a monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. It derives from a propionic acid. It is a conjugate acid of a 3,4,5-trimethoxydihydrocinnamate." +448457,"Prostaglandin D2 is a member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin D2(1-)." +72551577,"(2E,11Z)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,11Z)-octadecadienoyl-CoA(4-)." +44140633,"6-carboxyrhodamine 6G is a rhodamine 6G compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It is an organic chloride salt, a xanthene dye, a dicarboxylic acid monoester and an ethyl ester. It derives from a rhodamine 6G." +5311507,"Clopenthixol is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes." +46926973,"LGK974 is a carboxamide, the structure of which is that of acetamide substituted on carbon by a 2',3-dimethyl-2,4'-bipyridin-5-yl group and on nitrogen by a 5-(pyrazin-2-yl)pyridin-2-yl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has a role as a Wnt signalling inhibitor. It is a member of bipyridines, a member of pyrazines, a member of pyridines and a secondary carboxamide. It derives from an acetamide." +5460897,D-leucinium is the D-enantiomer of leucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-leucine. It is an enantiomer of a L-leucinium. +91846343,"Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpNAc is an oligosaccharide sulfate consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2,4-dideoxy-beta-D-xylo-hexopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate and an amino disaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-beta-D-glucosamine." +10448487,1-O-hexadecyl-sn-glycerol is a 1-n-hexadecyl analogue of an optically active alkylglycerol compound. It is a 1-O-alkyl-sn-glycerol and a 1-O-palmitylglycerol. It derives from a glycerol. +3246953,"1,2-dihexadecanoyl-3-octadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 is specified as octadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 50:0 and a triacyl-sn-glycerol." +6475746,Leu-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-leucine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-leucine and a 3-aminoalanine. +3715,"Indometacin is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an analgesic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, a xenobiotic, an environmental contaminant and a non-steroidal anti-inflammatory drug. It is a N-acylindole, a member of monochlorobenzenes, an aromatic ether and a member of indole-3-acetic acids." +552114,"2-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxolane is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group. It is a dioxolane, an ortho ester and a diether. It derives from a hydride of a 1,3-dioxolane." +366,4-methylumbelliferyl acetate is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has a role as a plant metabolite. It is an acetate ester and a member of coumarins. It derives from an umbelliferone. +93528,"Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is an aromatic ether, an organochlorine compound, a member of quinolines and a carboxylic ester." +6148806,(E)-hept-2-enoate is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-hept-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-hept-2-enoic acid. +442139,"Achillin is a sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has a role as a plant metabolite and a nitric oxide synthase activator. It is an azulenofuran and a sesquiterpene lactone." +44190514,N-oleoyl-L-serine is an L-serine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-serine. It has a role as a bone density conservation agent and a mouse metabolite. It is a L-serine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-serinate. +10096070,"Acumitin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols and a member of dihydrochalcones." +10230776,"Beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino trisaccharide consisting of N-acetyl-beta-D-galactopyranosamine, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactosamine oligosaccharide and an amino trisaccharide." +667468,"Doxepin is a dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an antidepressant drug. It has a role as an antidepressant. It is a dibenzooxepine and a tertiary amino compound." +3084830,"Daturadiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 6beta positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane." +18631366,"1-palmitoyl-2-butanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and butanoyl respectively. It derives from a hexadecanoic acid and a butyric acid." +7408173,Pro-Met is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. It derives from a L-proline and a L-methionine. +44566585,"7-hydroxysecoisolariciresinol is a polyphenol that is (-)-secoisolariciresinol carrying an additional hydroxy substituent at position 7. It is a polyphenol, a member of methoxybenzenes, a triol and a lignan. It derives from a (-)-secoisolariciresinol." +25323131,"(10E,12Z)-octadecadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (10E,12Z)-octadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (10E,12Z)-octadecadienoic acid." +644330,"5-chloro-L-tryptophan is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 5 of the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, an organochlorine compound and a L-tryptophan derivative. It is a tautomer of a 5-chloro-L-tryptophan zwitterion." +135962791,"Caerulomycin K is a pyridine alkaloid that is 2-phenylpyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, an aromatic ether and a pyridine alkaloid." +2471,"Bumetanide is a member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has a role as a diuretic and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a sulfonamide, an amino acid and a member of benzoic acids." +91825742,"(24S,26)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26. It has a role as a human metabolite. It is an oxysterol, a 24-hydroxy steroid, a 3beta-sterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +573176,1-methyl-pyrazole-3-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole. +5343,"Sulfisomidine is a sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide." +56955899,Cy3-bifunctional dye(1-) is an organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion. It is a Cy3 dye and an organosulfonate oxoanion. It is a conjugate base of a Cy3-bifunctional dye zwitterion. +193537,Beta-D-fructofuranose 2-phosphate is the beta-anomer of D-fructofuranose 2-phosphate. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2-phosphate(2-). +21700,"Beclomethasone dipropionate is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone." +5281493,"Phantomolin is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a germacranolide, an organic heterotricyclic compound and a cyclic ether." +122391237,"2-amino-1,3,4,5-icosanetetrol is a tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has a role as a plant metabolite. It is an amino alcohol and a tetrol. It derives from a hydride of an icosane." +86583381,Nogalaviketone(1-) is a phenolate anion obtained by deprotonation of the 5-OH group of nogalaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nogalaviketone. +5363123,(4E)-hept-4-en-2-one is a methyl ketone heptan-2-one carrying a double bond at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound. +6323381,2-hydroxy-dAMP is a purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine. It is a conjugate acid of a 2-hydroxy-dAMP(2-). +21872870,"2,5-dioxopentanoate is the conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 2,5-dioxopentanoic acid." +8987,Diethyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has a role as a chelator. It is a conjugate acid of a diethyldithiocarbamate. +86289947,N(4)-aminopropylspermidine(4+) is an organic cation obtained by protonation of the four amino groups of N(4)-aminopropylspermidine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermidine. +6991977,L-homocitrulline zwitterion is an amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a L-homocitrulline. +40720158,"Solasodine(1+) is a secondary ammonium ion resulting from the protonation of the amino group of solasodine. The major species at pH 7.3. It has a role as an antineoplastic agent, an anticonvulsant, an antifungal agent, an antiinfective agent, an antioxidant, an antipyretic, an antispermatogenic agent and an apoptosis inducer. It is a conjugate acid of a solasodine." +467295,"Epiafzelechin 3-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has a role as a Camellia sinensis metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epiafzelechin." +54671898,"16,23,29-trihydroxy-3-oxo-olean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It derives from a hydride of an oleanane." +5326971,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope." +22062452,Poly(ethylene terephthalate)(1-) is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(ethylene terephthalate) polymer. It is a conjugate base of a poly(ethylene terephthalate) polymer. +8880,"N-acetylethanolamine is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide." +5281082,Acetophenazine dimaleate is a maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid. It has a role as a phenothiazine antipsychotic drug. It contains an acetophenazine. +92475874,"Nigerazine B is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid." +86103,"1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene is an aromatic ether that is [3-(4-chlorophenoxy)phenyl]methanol in which the hydroxy group is replaced by a 2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy group. It is an aromatic ether, an organofluorine compound and a member of monochlorobenzenes." +129626656,"12,13-epoxy-18-hydroxy-(9Z)-octadecenoate is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3 It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a vernolate. It is a conjugate base of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid." +474541,"Procyanidin B8 is a proanthocyanidin that is (+)-catechin and (-)-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin." +50896,"Methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is a methyl ester, an aromatic ether, an organochlorine compound, an organofluorine compound and a member of pyridines. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid." +676168,"L-tryptophan 2-naphthylamide is an L-tryptophan derivative that is the amide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tryptophan derivative." +6363,Isopropylamine is a member of the class of alkylamines that is propane carrying an amino group at position 2. It is a member of alkylamines and a primary aliphatic amine. It is a conjugate base of an isopropylaminium. +16216152,"Emericellamide B is an emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." +24757901,"Forskoditerpenoside C is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13, a beta-hydroxy group at position 7 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a labdane diterpenoid, a diterpene glycoside, an acetate ester, a beta-D-glucoside, a cyclic ketone and a cyclic ether." +1550607,"Auraptene is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a dopaminergic agent, a neuroprotective agent, an antihypertensive agent, a gamma-secretase modulator, a vulnerary, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a PPARalpha agonist, a gastrointestinal drug, a matrix metalloproteinase inhibitor, an antioxidant and a hepatoprotective agent. It is a member of coumarins and a monoterpenoid. It derives from an umbelliferone." +25200370,Alpha-maltose 6'-phosphate(2-) is dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of an alpha-maltose 6'-phosphate. +5491812,"Emericellin is a xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols." +52922312,1-pentadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively. It derives from a pentadecanoic acid and an oleic acid. +86289902,"Ibho#26 is an omega-hydroxy fatty acid ascaroside that is bhos#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#26 and a (3R)-3,15-dihydroxypentadecanoic acid." +11401949,D-arabinofuranose 5-phosphate is the furanose form of D-arabinose 5-phosphate. It derives from a D-arabinofuranose. It is a conjugate base of a D-arabinofuranose 5-phosphate(2-). +192742,"2,4-dihydroxybutanoic acid is a omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 2 and 4 respectively. It is an omega-hydroxy fatty acid and a hydroxybutyric acid." +11711453,"(+)-lyoniresinol is a lignan that is tetralin substituted by a 4-hydroxy-3,5-dimethoxy group at position 4, hydroxymethyl groups at positions 2 and 3, methoxy groups at positions 5 and 7 and a hydroxy group at position 6. Isolated from Machilus robusta and Sinocalamus affinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a lignan, a primary alcohol, a polyphenol and a member of tetralins." +5460991,"Trans-parinarate is a straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a trans-parinaric acid." +5408233,"Salutaridine is a morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a conjugate base of a salutaridinium(1+). It derives from a hydride of a morphinan." +5460791,"L-serinate is a serinate that is the conjugate base of L-serine, obtained by deprotonation of the carboxy group. It is a serinate and a L-alpha-amino acid anion. It is a conjugate base of a L-serine. It is an enantiomer of a D-serinate." +21594125,"3beta-acetoxyolean-18-en-28-oic acid is a pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and an acetate ester. It derives from a hydride of an oleanane." +6992088,L-ornithinium(1+) is a polar amino acid zwitterion of L-ornithine. It is an ornithinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-ornithinium(2+). It is a conjugate acid of a L-ornithine. +72551541,"(2E,11Z,14Z,17Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)." +16746309,"8-{1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl}-5,7-dimethoxy-4-pentyl-2H-chromen-2-one is a member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is a member of coumarins, an aromatic ether, a member of pyrrolidines and a tertiary amino compound." +51381324,(-)-coronaridine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-coronaridine. It is a conjugate acid of a (-)-coronaridine. +21471089,"3-sulfopropanediol(1-) is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfopropanediol." +57506220,"15alpha-stemmadenine is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, a primary alcohol, an organic heterotetracyclic compound and an Aspidosperma alkaloid. It is a conjugate base of a 15alpha-stemmadenine(1+)." +122198223,"Gamma-Glu-Ile(1-) is a peptide anion that is the conjugate base of gamma-Glu-Ile, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Ile." +9548886,"11(R)-HPETE is a HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11(R)-HPETE(1-)." +136351786,2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. +50909890,"1-O-(N-benzyloxycarbonylaminoethyl)-3-O-benzoyl-alpha-anthroside is a doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1 It derives from a D-galactopyranose." +122198253,"(4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid." +25201623,1-methylhistidine zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3. It has a role as a human urinary metabolite. It is a tautomer of a 1-methylhistidine. +20848988,"Allocholate is a bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allocholic acid." +62330,"Sudan IV is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a bis(azo) compound, a member of naphthols and a member of azobenzenes. It derives from a 2-naphthol." +25112179,"Jerantinine A is an indole alkaloid that is tabersonine substituted by hydroxy group at position 10 and a methoxy group at position 11. Isolated from Tabernaemontana corymbosa and Hazunta modesta, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid, an alkaloid ester, a member of phenols, an aromatic ether, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine." +440899,"Isopyridoxal is a pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite. It is a hydroxymethylpyridine, a monohydroxypyridine, a member of methylpyridines and a pyridinecarbaldehyde." +135398670,Queuine is a pyrrolopyrimidine. It has a role as an Escherichia coli metabolite. It is a conjugate base of a queuine(1+). +71306355,"DAS734 is a member of the class of triazoles that is 1H-triazole that is substituted at positions 1, 3 and 5 by isopropyl, carboxymethyl and p-chlorophenyl groups, respectively. It has been found to produced bleaching of new growth on a variety of dicotyledonous weeds and is a potent inhibitor of Arabidopsis (Arabidopsis thaliana) seedling growth. It has a role as a plant growth retardant and a herbicide. It is an organochlorine compound, a member of triazoles and a monocarboxylic acid." +16054,5-hydroxyindole is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite. +25154714,"Daclatasvir is a member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. It has a role as a nonstructural protein 5A inhibitor and an antiviral drug. It is a member of biphenyls, a member of imidazoles, a carbamate ester, a carboxamide and a valine derivative. It is a conjugate base of a daclatasvir(2+)." +146014732,"Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide, a glucosamine oligosaccharide and an alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc." +11954011,3-hexaprenyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a 4-hydroxy-3-all-trans-hexaprenylbenzoate. +481709,"Diazaborine is a organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It is an organoboron compound, an organonitrogen heterocyclic compound and a sulfonamide." +12310283,30-hydroxy-11-oxo-beta-amyrin is a pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin. +57339248,"[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate is a 4-oxo monocarboxylic acid anion that is the conjugate base of [(R)-2,2,3-trimethyl-2-oxocyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid." +12315463,Sequirin C is a norlignan that is a derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound. It has a role as a metabolite. It derives from an agatharesinol. +11412603,"(6E)-8-oxogeraniol is a monoterpenoid that is geraniol bearing an oxo substituent at position 8. It is a monoterpenoid, a member of prenols and an enal." +440894,"4-hydroxy-4-methylglutamate is a glutamic acid derivative that is L-glutamic acid with a methyl and a hydroxy group replacing the two hydrogens at position 4. It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid and a tertiary alcohol." +9548816,Protoporphyrinate is a member of protoporphyrins. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrin. +108150,"Trabectedin is a tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. It has a role as an antineoplastic agent, a marine metabolite, an anti-inflammatory agent and an angiogenesis modulating agent. It is an organic heteropolycyclic compound, an azaspiro compound, an oxaspiro compound, a bridged compound, a lactone, a polyphenol, an acetate ester, a hemiaminal, an organic sulfide, a tertiary amino compound and an isoquinoline alkaloid." +70679137,N-tricosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +53355339,"Ananolignan B is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an acetate ester, an organic heterotetracyclic compound, an oxacycle and an aromatic ether." +12019473,Rubiarbonol A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a tetrol. +57339312,"Tetrahydro-4-hydroxyphenylpyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a tetrahydro-4-hydroxyphenylpyruvic acid." +10253785,Luteolin 3'-O-glucuronide is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 3'-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone. +90659854,N-henicosanoylsphinganine-1-phosphocholine is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid. +10955696,"7-epi-ent-eudesmane-5,11-diol is a carbobicyclic compound that is decahydronaphthalene substituted at positions 2, 4a, 8 and 8a by 2-hydroxypropan-2-yl, methyl, methyl and hydroxy groups, respectively. The (3R,4aS,5S,8aS) stereoisomer. It has a role as a bacterial metabolite and a plant metabolite. It is a carbobicyclic compound, a eudesmane sesquiterpenoid, a tertiary alcohol and a diol." +91820444,"Resolvin D2(1-) is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin D2." +4057011,Piperazinium(2+) is a secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine. It is a conjugate acid of a piperazine. +54675774,"5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid is a pyridone that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxopropyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It is a conjugate acid of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate." +11487,"Diphenylamine is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor and an antifungal agrochemical. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide." +135413511,"Tirapazamine is a member of the class of benzotriazines that is 1,2,4-benzotriazine carrying an amino substituent at position 3 and two oxido substituents at positions 1 and 4. It has a role as an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It is a N-oxide, a member of benzotriazines and an aromatic amine. It derives from a 1,2,4-benzotriazine." +440046,"1-pyrroline-2-carboxylic acid is the product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond. It is a conjugate acid of a 1-pyrroline-2-carboxylate. It is a tautomer of a 1-pyrroline-2-carboxylic acid zwitterion." +8550,"Deserpidine is an alkaloid ester, a methyl ester, a benzoate ester, an organic heteropentacyclic compound and a yohimban alkaloid. It derives from a hydride of a yohimban." +135563657,"1-carboxyheptan-1-aminium is an alpha-amino-acid cation that is the conjugate acid of 2-aminooctanoic acid, arising from protonation of the amino group. It is a conjugate acid of a 2-aminooctanoic acid." +688372,"L-alanine 2-naphthylamide is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-alanine derivative." +129011076,"Alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. Major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol." +86289381,"Stipitatate(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid. It is a conjugate acid of a stipitatate(2-)." +50909808,5-hydroxypseudobaptigenin(1-) is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is a conjugate base of a 5-hydroxypseudobaptigenin. +86289103,UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine. +53262847,"Lamesticumin B is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a diol, a triterpenoid and a methyl ester." +10285298,"PoPo-1(4+) is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion." +71627312,"1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate It is a conjugate base of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate." +51351692,Cholesteryl 6-O-hexanoyl-beta-D-galactoside is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester. +164853,"Isolithocholic acid is a monohydroxy-5beta-cholanic acid with a beta-hydroxy substituent at position 3. The 3beta-hydroxy epimer of lithocholic acid. It has a role as a human metabolite, a rat metabolite and a xenobiotic metabolite. It is a bile acid, a 3beta-hydroxy steroid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an isolithocholate." +136041706,Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-) is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(=O)-bis(molybdopterin guanine dinucleotide). +11671,2-hydroxyisobutyric acid is a 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 2-hydroxyisobutyrate. +25879069,Tandospirone(1+) is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen which is attached to the alkyl chain. The major species at pH 7.3. It is a conjugate acid of a tandospirone. +129011073,"Cholestanol 7alpha,8alpha-epoxide is a cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy steroid and an epoxy steroid. It derives from a 5alpha-cholest-7-en-3beta-ol." +2690,"CGS 15943 is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound." +135886642,"5'-GUGACCC-3' RNA fragment is an RNA fragment comprised of two guanosine, one uridine, one adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-G-A-C-C-C." +447451,"Cethromycin is a macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has a role as an antibacterial drug and a protein synthesis inhibitor. It is a macrolide antibiotic, a member of quinolines and a monosaccharide derivative." +132282455,Oscr#23-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#23-CoA; major species at pH 7.3. It is a conjugate base of an oscr#23-CoA. +51405082,"12(S)-HETE(1-) is an icosanoid anion that is the conjugate base of 12(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(S)-HETE." +57339328,"3-hydroxytetracosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetracosanoyl-CoA." +87120982,"4-androstene-3beta,17beta-diol disulfate is a steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 4-androstene-3beta,17beta-diol disulfate anion and a 4-androstene-3beta,17beta-diol disulfate(2-)." +14847874,3-ethoxypropyl acetate is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is an acetate ester and an ether. +44229225,Sinapoyl-CoA(4-) is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a sinapoyl-CoA. +11686333,"Procyanidin B3 3'-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3." +52921652,Alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc is an amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-beta-D-galactosamine. +5491693,"Kaempferol 4'-O-beta-D-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols." +14579,"Guaiacylglycerol is a compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group. It is an aromatic alcohol, a tetrol and a member of guaiacols. It derives from a glycerol." +24778957,1-[(9Z)-octadecenoyl]-2-tetracosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and tetracosanoyl respectively. It derives from a tetracosanoic acid and an oleic acid. +6076,"3',5'-cyclic AMP is a 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an adenyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic AMP(1-)." +56680032,"(+)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,7'-epoxylignan-9,9'-diol is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of methoxybenzenes, a member of phenols and a primary alcohol." +49867164,2H-imidazol-4-ylacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2H-imidazol-4-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a tautomer of an imidazol-5-ylacetic acid and an imidazol-4-ylacetic acid. +139610,Thionylimide is an imide in which an imino group and an oxo group are both attached to an atom of sulfur. +44512558,"2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid is a glycoside consisting of D-glyceric acid having an alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative and a glycoside. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate." +16682940,Dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate is a hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-). It has a role as a schistosomicide drug. It is a hydrate and an antimony coordination entity. +44424482,"Elaeodendroside G is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone." +24778719,"1-hexadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl group specified at positions 1 and 2 are hexadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid." +54743932,"2-hydroxy-6-oxonona-2,4,7-trienedioate is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4,7-trienedioic acid." +45266641,N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-) is dianion of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide. +10178463,"Cis-piceid is a stilbenoid that is cis-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-resveratrol." +1032,Propionic acid is a short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has a role as an antifungal drug. It is a short-chain fatty acid and a saturated fatty acid. It is a conjugate acid of a propionate. +24496,"Selenohomocystine is a diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has a role as a bacterial metabolite, an antibacterial agent and a marine metabolite. It is a diselenide and a selenoamino acid." +70678961,Topaquinone zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3. It is a tautomer of a topaquinone. +86289488,3alpha-hydroxy-ent-sandaracopimaradiene is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing an additional hydroxy substituent at the 3alpha-position. It has a role as a plant metabolite. +82565,4-nitrophenyl beta-D-glucuronide is a beta-D-glucosiduronic acid having a 4-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid and a C-nitro compound. It derives from a 4-nitrophenol. +2343,"Benzthiazide is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide." +5475158,"Cinanserin is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+)." +51041106,"Combretanone A is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24R* and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetrol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane." +53493851,"Herdmanine A is a D-arginine derivative, a N-acyl-D-amino acid, a heteroarenecarboxylate ester, a member of indoles and a member of guanidines. It has a role as a metabolite." +125299,"Methyl alpha-L-rhamnosyl-(1->2)-beta-D-galactoside is a methyl glycoside that consists of methyl beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. A core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen. It is a disaccharide derivative, a beta-D-galactoside and a methyl glycoside." +114801,5-hydroxyhexan-2-one is a ketone that is hexan-2-one in which one of the hydrogens at position 5 is replaced by a hydroxy group. It is a ketone and a secondary alcohol. +41781,"Torasemide is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine." +65259,"6-chlorotryptophan is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound." +146672235,"Cladofulvin(2-) is a phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is a conjugate base of a cladofulvin." +95069,"Phenazine-1-carboxylic acid is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has a role as an antimicrobial agent, a bacterial metabolite and an antifungal agent. It is a member of phenazines, a monocarboxylic acid and an aromatic carboxylic acid. It is a conjugate acid of a phenazine-1-carboxylate." +91746127,"6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid is a carbocyclic fatty acid that is cyclopent-2-en-1-one which has been substituted at positions 4 and 5 by 5-carboxypentyl and (2ZZ)-pent-2-en-1-yl groups, respectively (the S,S stereoisomer). It is an intermediate in the synthesis of jasmonic acid from hexadecatrienoic acid. It is a carbocyclic fatty acid, an oxo fatty acid, an enone and a polyunsaturated fatty acid. It is a conjugate acid of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate." +24892747,D-alanyl-L-alanyl poly(glycerol phosphate) is a poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit. It is a conjugate acid of a D-alanyl-L-alanyl poly(glycerol phosphate)(1-). +5569,"Trifluralin is a substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a C-nitro compound, a member of (trifluoromethyl)benzenes and a substituted aniline." +65073,"2-phenyloxazol-5(4H)-one is a 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx)." +54690921,"3,5-dihydroxyphenylglyoxylate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxyphenylglyoxylic acid, obtained by deprotonation of the carboxy group." +36980,"2,5-dichlorobiphenyl is a dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene." +10129991,"(E,E)-2-methyl-6-oxohepta-2,4-dienal is a heptadienal that is hepta-2,4-dienal substituted by an oxo group at position 6 and a methyl group at position 2. It is a heptadienal, a methyl ketone and an enone." +101634633,"(+)-homalomenol B is a sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has a role as a plant metabolite. It is a carbobicyclic compound, a diol, a secondary alcohol, a tertiary alcohol, an olefinic compound and a sesquiterpenoid." +44254336,"Mollicellin N is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a polyphenol." +15953774,"2-(2,4-dihydroxy-5-prenylphenyl)-5,6-methylenedioxybenzofuran is an organic heterotricyclic compound that is 5,6-methylenedioxybenzofuran substituted by a 2,4-dihydroxy-5-prenylphenyl moiety at position 2. Isolated from the roots of Sophora flavescens, it exhibits cytotoxic activity against the KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of resorcinols, an organic heterotricyclic compound and an oxacycle." +11966160,"(S)-3-hydroxyhexanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxyhexanoic acid and a coenzyme A. It is a conjugate acid of a (S)-3-hydroxyhexanoyl-CoA(4-)." +2581,"Carprofen is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a photosensitizing agent. It is a member of carbazoles and an organochlorine compound." +25171074,"2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-)." +71548241,"(Z)-tetradec-2-enoic acid is an alpha,beta-unsaturated monocarboxylic acid that is tetradecanoic acid (myristic acid) which has undergone formal dehydrogenation to introduce a double bond with Z configuration between positions 2 and 3. It is an alpha,beta-unsaturated monocarboxylic acid, a monounsaturated fatty acid and a long-chain fatty acid." +40846579,N-arachidonoyl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-alaninate. +52921583,Alpha-NeupAc-(2->8)-alpha-NeupAc-(2->3)-beta-D-Galp is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose. +146026555,Ferriheme a(1-) is ferriheme a protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferriheme a. +138388115,"Diafenthiuron-S-oxide is a sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has a role as a proacaricide, a proinsecticide and an oxidative phosphorylation inhibitor. It is a thiourea acaricide, a thiourea insecticide, an aromatic ether and a sulfoxide. It derives from a diafenthiuron." +72551557,"(3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA." +9881423,"9-methoxycanthin-6-one is an indole alkaloid that is the 9-methoxy derivative of canthin-6-one. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic activity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an indole alkaloid, an aromatic ether and an organic heterotetracyclic compound. It derives from a canthin-6-one." +52923862,"1-icosyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:4 in which the alkyl and acyl group specified at positions 1 and 2 are icosyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-42:4, a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a PC(O-20:0/22:4). It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid." +11870427,Spectinomycin(2+) is an organic cation obtained by protonation of the secondary amino groups of spectinomycin. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a spectinomycin and a spectinomycin(1+). +11703984,"Rotiorinol C is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and a primary alcohol." +119058142,"8-oxoresolvin D1(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 8-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of an 8-oxoresolvin D1." +44602462,6-aminopenicilloyl-benzylamine is amide formed between 6-aminopenicillanic acid and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains a 6-aminopenicilloyl group. +162246,"L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid is a glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is an alpha-L-rhamnoside and a glycolipid. It is a conjugate acid of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate." +11635141,"Longipedumin A is a lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a cinnamate ester, an aromatic ether, a lignan and an organic heterotetracyclic compound." +24779481,1-tetracosanoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. It is a lysophosphatidylcholine 24:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a tetracosanoic acid. +68979914,"4-androsten-17beta-ol-3-one glucosiduronate is a steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-oxo steroid and an enone." +86758581,(R)-3-hydroxypentanoate is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxypentanoic acid. It is an enantiomer of a (S)-3-hydroxypentanoate. +97785,"2-(1-phenylethyl)-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by a 1-phenylethyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a member of benzenes. It derives from a hydride of a 1,3-dioxolane." +25164109,"Acridine orange is fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively. It has a role as a fluorochrome and a histological dye. It is a hydrochloride and a member of aminoacridines. It contains an acridine orange cation." +6857589,"Cis-obtusilate is a medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a cis-4-decenoic acid." +439404,D-galactopyranose 6-phosphate is the pyranose form of D-galactose 6-phosphate. It has a role as a metabolite. It is a D-galactose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-galactopyranose 6-phosphate(2-). +94830,"2,6-dichloroisonicotinic acid is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is an organochlorine compound, a monocarboxylic acid and a member of pyridines." +25320648,"Prostaglandin J2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J2." +5117249,Methyl glutamate is an alpha-amino acid ester obtained by formal condensation of the alpha-carboxy group of glutamic acid with methanol. It is an alpha-amino acid ester and a glutamic acid derivative. +56955916,"Emericellamide E is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." +91846210,"Alpha-L-Fucp-(1->4)-[beta-D-Galp2Me-(1->3)]-beta-D-GlcpNAc is an amino trisacharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 2 have been converted into the corresponding 2-O-methyl-beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide." +49792031,Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/26:0). +71296217,N-octadecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of a N-octadecanoylsphingosine 1-phosphate. +5460434,"Amaryllisine is an isoquinoline alkaloid that is 3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol bearing three additional methoxy substituents at positions 3, 7 and 8. It has a role as a plant metabolite. It is an isoquinoline alkaloid, an organic heterotetracyclic compound, an aromatic ether and a member of phenols." +56927766,"1,5-dihydrocoenzyme F420-6 is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. It is a member of pyrimidoquinolines, a ribitol phosphate and an oligopeptide. It derives from a coenzyme F420-6." +91848725,"Alpha-L-Fucp-(1->3)-[beta-D-Galp4S-(1->4)]-beta-D-GlcpNAc is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide." +440969,"Galactitol 1-phosphate is the 1-O-phospho derivative of galactitol. It has a role as an Escherichia coli metabolite. It is a galactitol derivative, an alditol 1-phosphate and a hexitol phosphate. It derives from a galactitol. It is a conjugate acid of a galactitol 1-phosphate(2-)." +124202393,2-hydroxyhexacosanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexacosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 2-hydroxyhexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoyl-CoA(4-). +5460437,"Acrifoline is a quinolizidine alkaloid that is lycopodine having a C=C double bond at the 11-position, a keto substituent at the 8-position and the keto group at position 5 replaced by a beta-hydroxy group. It derives from a lycopodine." +49792042,Alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide. +72193780,"(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-)." +6731,"Quinoline yellow is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone." +16118,"Methionine sulfoximine is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid." +45266903,"4-(5-carboxypentanamido)antipyrine is a dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a pyrazolone. It derives from an antipyrine and an adipamic acid." +91847271,"Alpha-L-Fucp-(1->2)-3-deoxy-beta-D-xylo-hexopyranosyl-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-deoxy-beta-D-xylo-hexopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides." +25244163,DTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) is dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose. +3033825,"Levosimendan is a hydrazone, a pyridazinone and a nitrile. It has a role as a vasodilator agent, an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a cardiotonic drug and an anti-arrhythmia drug." +136574,Heptylmalonic acid is a dicarboxylic acid that is malonic acid substituted with a heptyl group at position C-2. It has a role as a metabolite. It derives from a malonic acid. +6917655,"Fumagillin is a meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has a role as an angiogenesis inhibitor, an antibacterial drug, an antiprotozoal drug, a methionine aminopeptidase 2 inhibitor, an antimicrobial agent and a fungal metabolite. It is an organooxygen heterocyclic antibiotic, a meroterpenoid, a carboxylic ester, a dicarboxylic acid monoester, an antibiotic antifungal drug and a spiro-epoxide. It derives from a fumagillol and an (all-E)-deca-2,4,6,8-tetraenedioic acid." +86289189,"(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-)." +5312122,"KN-93 is a sulfonamide resulting from the formal condensation of p-methoxybenzenesulfonic acid with the anilino nitrogen of 2-(aminomethyl)-N-(2-hydroxyethyl)aniline in which the hydrogens of the primary amino group have been replaced by methyl and p-chlorocinnamyl groups. KN-93 is a selective inhibitor of Ca(2+)/calmodulin-dependent protein kinase II. It has a role as an EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is a sulfonamide, a tertiary amino compound, a primary alcohol, a member of monochlorobenzenes and a monomethoxybenzene." +46173990,"Cyclodopa 5-beta-D-glucoside is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a beta-D-glucoside, a member of phenols, an indolyl carbohydrate and an indolyl carboxylic acid. It derives from a leucodopachrome." +146355,D-erythrulose 4-phosphate is a ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 4-phosphate(2-). It is an enantiomer of a L-erythrulose 4-phosphate. +191372,2'-O-methyl-5-methyluridine is a methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring. +179547,Dialuric acid is a member of the class of barbiturates that is barbituric acid in which a hydrogen attached to a ring carbon is replaced by a hydroxy group. It derives from a barbituric acid. It is a conjugate acid of a dialurate. +6857592,Hydrogen dichromate is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in dichromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a dichromic acid. It is a conjugate acid of a dichromate(2-). +91861572,"Neu5Ac-(alpha-2->3)-D-GalpNAc is an aminodisaccharide consisting of N-acetylneuraminic acid and 2-acetamido-2-deoxy-D-galactopyranose joined in sequence by a (2->3) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides." +15076,Heptadecan-1-ol is a long-chain fatty alcohol that is heptadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a plant metabolite. It is a long-chain primary fatty alcohol and a primary alcohol. +86289683,"Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap3Ac-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end acetylated on O-3." +61888,(2xi)-D-gluco-heptonic acid is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate. +49792077,3-sulfinato-L-alaninate(2-) is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups. It is a L-alpha-amino acid anion and an alkanesulfinate. It is a conjugate base of a 3-sulfino-L-alanine(1-). +7222,"Benzothiazole is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant." +7252,"2-methyl-1,4-phenylenediamine is a diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has a role as an allergen. It derives from a hydride of a toluene." +3102,"Benzophenone is the simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups. It has a role as a photosensitizing agent and a plant metabolite." +91666400,N-hexadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-sn-glycero-3-phosphoethanolamine. +15560276,"(-)-alpha-gurjunene is a carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer). It has been isolated from several plant species such as Anaphalis nubigena and Jatropha ribifolia. It has a role as a volatile oil component, a plant metabolite and an antibacterial agent. It is a carbotricyclic compound and a sesquiterpene. It is an enantiomer of a (+)-alpha-gurjunene." +14821427,5-bromo-3-indolyl decanoate is an decanoate ester obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of 5-bromoindoxyl. It has a role as a chromogenic compound. It is a bromoindole and a decanoate ester. It derives from an indoxyl. +122198285,Desmethylanhydrotetracycline is a member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a tautomer of a desmethylanhydrotetracycline zwitterion. +439769,"2-deoxystreptidine is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. It is an amino cyclitol, a member of guanidines and a triol. It derives from a streptidine." +128853,"Delphinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate acid of a delphinidin(1-)." +132282461,Oscr#25-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is a conjugate base of an oscr#25-CoA. +5460659,"(+)-5-epi-aristolochene is a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by methyl groups at positions 4 and 4a and a prop-1-en-2-yl group at position 6 (the 4R,4aR,6R-stereoisomer). It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes." +123852,Desferrioxamine B(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B It has a role as a siderophore. It is a conjugate base of a desferrioxamine B. +71581018,"(9Z,12Z)-3-oxolinoleoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-3-oxolinoleic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-3-oxolinoleoyl-CoA(4-)." +11526671,"RO4927350 is a carboxamide resulting from the formal condensation of the primary amino group of 4-propanoyl-1,3-thiazol-2-amine with the carboxy group of a 3-phenylbutiyric acid which has been substituted at position 2 by a (4R)-4-[p-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl group. It is a potent, highly selective inhibitormitogen-activated protein kinase 1/2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of 1,3-thiazoles, an imidazolidine-2,4-dione, an aromatic ketone and a secondary carboxamide." +24779290,1-hexadecyl-2-formyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has a role as a mouse metabolite. +121596231,"Lugdunin is a thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a rat metabolite and a human metabolite. It is a homodetic cyclic peptide, a macrocycle, a member of thiazolidines, a member of indoles and a peptide antibiotic." +130689,"Methyl prednisolone-16alpha-carboxylate is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid." +114778,"Kahweol is a diterpenoid with formula C20H26O3, isolated from the beans of Coffea arabica. It exhibits antioxidant, anti-inflammatory, anti-angiogenesis and anti-proliferative properties. It has a role as an angiogenesis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a diterpenoid, a member of furans, an organic heteropentacyclic compound, a tertiary alcohol and a primary alcohol." +68148,Chavicol is a phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4. It is a phenylpropanoid and a member of phenols. +75898,5-hydroxybenzofuran-2-one is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5. It has a role as an antifungal agent and a fungal metabolite. It is a member of 1-benzofurans and an aromatic alcohol. +11966163,(S)-3-hydroxyisobutyryl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from an isobutyryl-CoA and a (S)-3-hydroxyisobutyric acid. It is a conjugate acid of a (S)-3-hydroxyisobutyryl-CoA(4-). +21627689,"Veratrone acetate is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone." +146170818,N(4)-acetylcytidine 5'-monophosphate(2-) is an N(4)-acetylcytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. +135398609,"7,8-dihydroneopterin 3'-triphosphate(4-) is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-triphosphate." +15544671,"Pyrafluprole is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-dichloro-4-(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups at positions 1,3,4 and 5, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co Ltd, Japan. It is a phenylpyrazole insecticide, a dichlorobenzene, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide." +8175,"Decanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has a role as an antifungal agent, a fragrance and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde." +46906095,"Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide, a lipopeptide and a member of monochlorobenzenes." +72735810,"N-(p-octylbenzoyl)-piperidin-4-ol is a tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a N-acylpiperidine, a tertiary carboxamide and a secondary alcohol." +23657876,Hydrogensilicate(3-) is a trivalent inorganic anion obtained by removal of three protons from silicic acid. It is a silicate ion and a trivalent inorganic anion. It is a conjugate base of a dihydrogensilicate(2-). It is a conjugate acid of a silicate(4-). +90658577,(3E)-tetradecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-tetradecenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-tetradecenoyl-CoA(4-). +36688220,"(S)-fenticonazole is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (S)-enantiomer of fenticonazole. It is a conjugate base of a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole." +4765,4-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It derives from a phenol. +86137,"2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively. It is a pyridinemonocarboxylic acid, an ether, an imidazolone and a member of imidazolines." +86289757,"Icos#1 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 7-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid." +11215632,"Guangsangon N is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, a trihydroxyflavanone, an aromatic ketone and a member of 4'-hydroxyflavanones." +25245850,"Kanamycin B(5+) is an organic cation that is the pentacation of kanamycin B, obtained by protonation of the primary amino groups. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a kanamycin B." +70698371,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is a branched amino hexasaccharide comprised of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->3), to the N-acetyl-D-glucosamine residue of which is also linked (1->6) a linear trisaccharide sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->4). It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide." +91856838,Alpha-D-NeuNAc-(2->9)-alpha-D-NeuNAc is an amino disaccharide consisting of two alpha(2->9)-linked sialic acid units; corresponds to the repeating unit in the group C polysaccharide of Neisseria meningitidis (MenC). +5460922,D-lysinium(1+) is an optically active form of lysinium having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysinium(2+). It is a conjugate acid of a D-lysine. It is an enantiomer of a L-lysinium(1+). +70679249,N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +72551506,"(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-)." +126559085,"6-de(cyclopropylamino)-6-(3-methoxyazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-methoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +46224542,"4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO is a C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has a role as an epitope. It is an aminopiperidine, a C-nitro compound and a member of aminoxyls. It derives from a TEMPO." +86289423,"Sodium[alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll] is the sodium salt of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll, a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It contains an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-)." +71306373,"2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate is an aminobenzoate that is the conjugate base of 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid." +53477628,"Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester." +25245987,Precorrin-2(7-) is heptaanionic form of precorrin-2. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a precorrin-2. +132472375,1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate. +124202379,"Resolvin T1 is a docosanoid that is (8E,10Z,14E,16Z,18E)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 13 and 20. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T1(1-)." +70679171,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc is a branched pentasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked an N-acetyl-beta-D-glucosaminyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino pentasaccharide." +219,2-amino-3-oxobutanoic acid is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. +68759,"Glutaurine is a dipeptide resulting from the formal condensation of the amino group of taurine with the gamma-carboxy group of L-glutamic acid. It was initially found in the parathyroid in 1980 and later in the brain of mammals. It has a role as a mouse metabolite, a mammalian metabolite, a human metabolite, an anticonvulsant, an anxiolytic drug and a hormone. It is a L-glutamine derivative, a sulfonic acid and a dipeptide. It derives from a taurine. It is a tautomer of a glutaurine zwitterion." +14034277,"Myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the glucosyl group has been acylated by a caffeoyl [(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-3-yl] group. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-)." +135911935,N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-) is an organic phosphoramidate anion obtained by removal of the proton from the phosphoramidate OH group of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester; major species at pH 7.3. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester. +25243941,Arachidonoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA. It has a role as a human metabolite. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an arachidonoyl-CoA. +53356760,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0)." +71581120,"26-desglucoprotodioscin is a steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan." +6991985,"N-acetyl-L-methionine(1-) is an L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-acetyl-L-methionine. It is an enantiomer of a N-acetyl-D-methionine(1-)." +70678576,"Adenosylcobyrate is a cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an adenosylcobyric acid." +5312978,"9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid is an HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds. It has a role as a metabolite." +91972297,"(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate is a C79 alpha-mycolate having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolate, a hydroxy fatty acid anion, a monounsaturated fatty acid anion and a very long-chain fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid." +86289798,Oscr#38 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 21-hydroxyhenicosanoic acid. It is a conjugate acid of an oscr#38(1-). +46224580,GPL-1 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen. +83063,4-acetoxy acetophenone is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of acetophenones and a member of phenyl acetates. It derives from an acetophenone. +336327,(-)-medicarpin is the (-)-enantiomer of medicarpin. It has a role as a plant metabolite. It is an enantiomer of a (+)-medicarpin. +80697,Lissamine fast red is an organic sodium salt that is the disodium salt of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. Used along with acid fuchsin as a constituent of the plasma staining solution in Lendrum's Picro-Mallory for fibrin. It has a role as a histological dye and a fluorochrome. It contains a lissamine fast red(2-). +135801109,"5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate is an oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid." +9891226,"Epothilone C is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer)." +102571775,"(5S)-hydroperoxy-18-hydroxy-EPE(1-) is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (5S)-hydroperoxy-18-hydroxy-EPE." +91825562,"Trichagmalin C is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and an isobutyric acid." +95174,"4-aminophenylalanine is a phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and a substituted aniline." +2995,"Desipramine is a dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzoazepine and a secondary amino compound." +44237188,"Thyroxine sulfate is an iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function. It derives from a thyroxine. It is a conjugate acid of a thyroxine sulfate(1-)." +139600855,"1-O-{4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +13588,2-cyclopenten-1-one is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an enone and an alicyclic ketone. +442879,"Hinokinin is a lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer). It has a role as a trypanocidal drug. It is a lignan, a gamma-lactone and a member of benzodioxoles." +129320415,"Dihydrorhizobitoxine is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it." +40467895,Glutathione disulfide(2-) is a doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glutathione disulfide. +11005824,"1-linoleoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl. It has a role as a mouse metabolite. It is a lysophosphatidylcholine(18:2/0:0) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid." +10125075,2-ethylisonicotinic acid is a pyridinemonocarboxylic acid that is isonicotinic acid with an ethyl substituent at position 2 on the ring. It has a role as a metabolite. It derives from an isonicotinic acid. +86289591,"(3Z,6Z)-dodecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3Z,6Z)-dodecadienoyl-CoA." +86289919,"Nolinospiroside F is a spirostanyl glycoside that is isolated from Ophiopogon japonicus and exhibits antioxidant properties. It has a role as an antioxidant and a plant metabolite. It is a monosaccharide derivative, a spirostanyl glycoside, a spiroketal, an alpha-L-rhamnoside, a beta-D-fucoside, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of a spirostan." +70679217,"Neopentalenolactone D(1-) is a monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopentalenolactone D." +56600470,"Rubinaphthin A methyl ester is a member of the class of naphthols that is naphthalen-1-ol substituted by a beta-D-glucopyranosyloxy residue at position 4 and a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ester, a member of naphthols, a monosaccharide derivative and a beta-D-glucoside." +4616,"Oxazepam is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound." +54738023,3-decaprenyl-4-hydroxy-5-methoxybenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid. +57501472,"(-)-alpha-isocomene is a tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbotricyclic compound." +443828,"Rhodomycin D is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 4 via a glycosidic linkage. It has a role as a metabolite. It is an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, an anthracycline antibiotic, a member of tetracenequinones, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a conjugate base of a rhodomycin D(1+)." +56955907,Cyanamide(2-) is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is a conjugate base of a cyanamide. +10736338,"3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside is a monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an aromatic ether, a member of benzyl alcohols, a primary alcohol and a monosaccharide derivative." +16061143,"20-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid bearing an additional 20-hydroxy substituent. It has a role as a metabolite." +57339261,"[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3. It is a conjugate base of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA." +5951,"L-serine is the L-enantiomer of serine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a serine family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and a serine. It is a conjugate base of a L-serinium. It is a conjugate acid of a L-serinate. It is an enantiomer of a D-serine. It is a tautomer of a L-serine zwitterion." +9815216,4-diazoniobenzoate is the aromatic diazonium ion that is diazotised 4-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate. +123963,"3-hydroxymethylantipyrine is a pyrazolone that is antipyrine in which one of the hydrogens of the 5-methyl group is substituted by a hydroxymethyl group. It is a metabolite of the analgesic drug, antipyrene. It has a role as a drug metabolite and a human urinary metabolite. It derives from an antipyrine." +5375268,"3,4-dimethoxy cinnamaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It derives from an (E)-cinnamaldehyde." +86289658,"(5Z,8Z,11Z,13E)-15-HETE(1-) is an icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,13E)-15-HETE." +145944418,Julichrome Q6-6(1-) is a phenolate anion resulting from the deprotonation of the hydroxy group on the middle ring of one of the two dihydroanthracene groups of julichrome Q6-6. The major species at pH 7.3. It is a conjugate base of a julichrome Q6-6. +70680350,"Isoheptadecanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isoheptadecanoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isoheptadecanoyl-CoA." +46907872,"2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and glutaroyl groups at positions 1 and 2 respectively. It is a conjugate acid of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-)." +71581132,"(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA." +71296180,"Papulacandin A is a papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from a (2E,4E)-deca-2,4-dienoic acid and an alpha-lactose." +25200435,S-prenyl-L-cysteine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-prenyl-L-cysteine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-prenyl-L-cysteine. +46224552,Arseno-mycothiol is the dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid. It is a conjugate acid of an arseno-mycothiol(1-). +11177299,"Ganodesterone is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3-oxo-Delta(4) steroid, a 3-oxo Delta(7)-steroid, a 6-oxo steroid and an ergostanoid." +24863,"Ferrous ammonium sulfate (anhydrous) is a compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is a metal sulfate, an iron molecular entity and an ammonium salt. It contains an iron(2+)." +7000173,"L-alaninamide(1+) is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide." +138911120,(+)-echitovenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is an indole alkaloid cation and an ammonium ion derivative. It is an enantiomer of a (-)-echitovenine(1+). +71448921,"(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-)." +92143,4-hydroxyphenylglycine is a glycine molecule carrying a 4-hydroxyphenyl substituent. It has a role as a bacterial metabolite. It derives from a glycine. +71297455,Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively. +135398557,2-ammoniomuconate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid. It is a conjugate acid of a 2-aminomuconate(2-). +129626620,"13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the chiral centres at positions 14 and 15 have R- and S-configuration respectively while that at position 13 remains unspecified. It has a role as a human metabolite. It is a conjugate acid of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-)." +10673616,"FR901465 is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a secondary alcohol, a monocarboxylic acid amide and a spiro-epoxide." +10459,"Hexadecanedioic acid is an alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a conjugate acid of a hexadecanedioate(2-)." +65743,4-acetamidoantipyrine is a member of the class of pyrazoles that is antipyrine substituted by an acetylamino group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a member of acetamides. It derives from an antipyrine. +23259413,"Methylophiopogonone B is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (4-methoxyphenyl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid, a member of resorcinols and a monomethoxybenzene." +5282965,"9,10,13-TriHOME is a TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has a role as a human blood serum metabolite. It is a TriHOME, a monounsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid." +119058201,"(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid." +9846868,"GGTI-2133 free base is an N-acyl-L-amino acid obtained by condensation of the carboxy group of 4-{[(imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoic acid with the amino group of L-leucine. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a L-leucine derivative, a N-acyl-L-amino acid, a member of naphthalenes, a biaryl, a member of imidazoles, a member of benzamides, a substituted aniline and a secondary amino compound. It is a conjugate base of a GGTI-2133 free base(1+)." +134160344,7-methyloctanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. It derives from a 7-methyloctanoic acid. It is a conjugate acid of a 7-methyloctanoyl-CoA(4-). +16109781,"Ardisianoside E is a triterpenoid saponin that is (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a trisaccharide derivative and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol. It derives from a hydride of an oleanane." +38989218,"D-2,4,6-trimethylphenylalanine is a 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position. It is a 2,4,6-trimethylphenylalanine and a D-phenylalanine derivative. It is an enantiomer of a L-2,4,6-trimethylphenylalanine." +446098,2-deoxy-2-fluoro-beta-L-fucose is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. It derives from a beta-L-fucose. +50909797,"1'-deoxyabscisic acid is a monocarboxylic acid that is abscisic acid in which the tertiary hydroxy group is replaced by a hydrogen. It is an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-cis-abscisic acid." +515709,Phe-Tyr is a dipeptide formed from L-phenylalanine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tyrosine. +4820,"Pilsicainide is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound." +4696,"Patulin is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has a role as an antimicrobial agent, a mycotoxin, a carcinogenic agent, a mutagen, a Penicillium metabolite and an Aspergillus metabolite. It is a furopyran, a lactol and a gamma-lactone." +56927853,"(R)-1-isopropyl-3,3,5-trimethyl-6-succinylindane is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid." +91861143,"Beta-D-GlcpA2S-(1->4)-alpha-D-GlcpNS6S is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate and a member of sulfamic acids." +135398599,"DGTP is a purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGTP(3-)." +6438343,Corrin is a tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12. It has a role as a cofactor. It is a member of corrins and a tetrapyrrole fundamental parent. +157672,(R)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is a conjugate base of a (R)-nicotinium(1+). It is an enantiomer of a (S)-nicotine. +65094,25-hydroxycholesterol is an oxysterol and a 25-hydroxy steroid. It has a role as a human metabolite. It derives from a cholesterol. +91525940,"Vanilloylacetic acid is a 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone. It is a 3-oxo monocarboxylic acid, a member of phenols, an aromatic ether and an aromatic ketone. It derives from a dihydroferulic acid." +1549095,"Coniferol is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a monolignol, a mouse metabolite and a volatile oil component. It is a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamyl alcohol." +70680341,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched mannooligosaccharide comprised of nine alpha-D-mannose residues configured as shown in the diagram. It has a role as an epitope. It is a mannooligosaccharide and a nonasaccharide. +70679155,N-tricosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +126843465,"17-epiestriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 16-O-(beta-D-glucuronide)." +8354,N-(hydroxymethyl)phthalimide is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It derives from a phthalimide. +164912,"Tetraphenylphosphonium is a polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity. It derives from a hydride of a phosphonium." +9049,"Cycloguanil is a triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent, an antiparasitic agent, an antimalarial, an antiprotozoal drug and an antifolate." +134160282,Ac-(D)Phe-Pro-boroArg-OH(1+) is a guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of an Ac-(D)Phe-Pro-boroArg-OH. +5491366,"Laccaic acid B is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D It has a role as an animal metabolite and a dye. It is an oxo dicarboxylic acid, a polyphenol, a tetrahydroxyanthraquinone and a primary alcohol." +86289403,(S)-averantin(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a (S)-averantin. +6234,"D-cycloserine is a 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis). It has a role as an antitubercular agent, an antiinfective agent, an antimetabolite, a metabolite and a NMDA receptor agonist. It is an organooxygen heterocyclic antibiotic, an organonitrogen heterocyclic antibiotic and a 4-amino-1,2-oxazolidin-3-one. It is a conjugate base of a D-cycloserine(1+). It is an enantiomer of a L-cycloserine. It is a tautomer of a D-cycloserine zwitterion." +51351703,Alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man2GlcNAc2 linear tetrasaccharide alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +440914,"Gibberellin A53 is a C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A53(2-)." +187353,Mono[2-(carboxymethyl)hexyl] phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid. +5312814,(6R)-6-hydroxyheptanoic acid is a 6-hydroxyheptanoic acid that has R configuration at the chiral centre. It is an enantiomer of a (6S)-6-hydroxyheptanoic acid. +56160,"Chlorimuron-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a sulfamoylbenzoate, a N-sulfonylurea, an aromatic ether, an ethyl ester, an organochlorine pesticide and a member of pyrimidines. It derives from a chlorimuron." +43834223,Moricizine hydrochloride is a hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a moricizine. +90186325,"5alpha-androstane-3beta,17beta-diol disulfate is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol disulfate anion and a 5alpha-androstane-3beta,17beta-diol disulfate(2-)." +5280498,Glutaconic acid is a pentenedioic acid that is pent-2-ene substituted by carboxy groups at positions 1 and 5. It has a role as a human metabolite. It is a conjugate acid of a glutaconate(1-). +56683359,Leptorumol is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of resorcinols and a member of chromones. It derives from a chromone. +5312773,"18-hydroxyoleic acid is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 9-10 position. It has a role as a plant metabolite. It is an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleate." +5288333,Alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has a role as an epitope. +6918954,"Clonixin(1-) is a monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a clonixin." +6865700,"Cyclo(dehydrophenylalanyl-L-leucyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which two hydrogen at position 3 and one hydrogen at position 6 are replaced by benzylidene and isobutyl groups respectively." +160478,"Flaviolin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has a role as an Aspergillus metabolite. It is a conjugate acid of a flaviolin-2-olate." +7091266,"Alpha-D-glucose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of alpha-D-glucose 1-phosphate, obtained by deprotonation of the phosphate OH groups. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-glucose 1-phosphate." +99748,Phenylacetaldehyde oxime is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. It derives from a phenylacetaldehyde. +44123501,"L-dehydroascorbate is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is a conjugate base of a L-dehydroascorbic acid." +16066751,"Exiguamine A is an alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase." +28125476,"(S)-esmolol is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (R)-esmolol." +122198208,"1-palmitoyl-3-linoleoylglycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. It is a diacylglycerol 34:2 and a 1,3-diglyceride. It derives from a hexadecanoic acid and a linoleic acid." +443917,"Pelargonidin 3-O-rutinoside is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is an anthocyanin cation, a rutinoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside betaine." +159330,"Triptonoterpenol is a tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether, a cyclic ketone, a member of phenols and a primary alcohol." +86289217,"Novapikromycin is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a novapikromycin(1+)." +73200680,3-(methylsulfanyl)propanal oxime is an aliphatic aldoxime resulting from the formal condensation of 3-(methylsulfanyl)propanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. +52921806,"(23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid is a very long-chain omega-6 fatty acid that is octatriacontanoic acid having four double bonds located at positions 23, 26, 29 and 32 (the 23Z,26Z,29Z,32Z-isomer). It is an omega-6 fatty acid and an octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoate." +12300073,(+)-endo-beta-bergamotene is a sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer). It has a role as a plant metabolite. It is a bridged compound and a sesquiterpene. +11532074,"Laurebiphenyl is a sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and an algal metabolite. It is a sesquiterpenoid, a member of biphenyls and a member of phenols." +5541,"Triacetin is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It derives from an acetic acid." +464001,"Integrastatin B is an organic heterotetracyclic compound that is 11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine substituted by hydroxy groups at positions 4, 7 and 8, methoxy groups at positions 3 and 9, methyl groups at positions 6 and 12, an oxo group at position 11 and a formyl group at position 1. It is isolated as a racemate from Ascochyta and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol, an aromatic ether, a cyclic ketone, an aldehyde and a bridged compound." +3082626,(R)-2-hydroxyglutaryl-CoA is a hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (R)-2-hydroxyglutaryl-CoA(5-). +5073,"Risperidone is a member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a second generation antipsychotic, a dopaminergic antagonist, a psychotropic drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a pyridopyrimidine, an organofluorine compound, a heteroarylpiperidine and a member of 1,2-benzoxazoles." +72715845,"3-oxotetradecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxotetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxotetradecanedioyl-CoA." +49852386,6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group. It is a beta-amino acid and a cyclic ketone. It is a tautomer of a 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. +5381,"Tazarotene is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin. It has a role as a keratolytic drug, a prodrug and a teratogenic agent. It is a retinoid, a thiochromane, a member of pyridines, an acetylenic compound and an ethyl ester. It derives from a tazarotenic acid." +337359,"Sorbinil is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is an imidazolidinone, a member of chromanes, an oxaspiro compound, an azaspiro compound and an organofluorine compound." +25201108,"UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose." +146014768,"3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+) is an ammonium ion derivative that is the conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide, obtained by the protonation of the two pyrrolidine moieties. It is the major microspecies at pH 7.3. It is a conjugate acid of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide." +21628410,"Minabeolide 5 is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an organic heterotetracyclic compound, a withanolide, an enone and an acetate ester." +91852343,Alpha-D-Manp6P-(1->2)-D-Manp is a disaccharide phosphate consisting of 6-O-phosphono-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-mannose 6-phosphate. +11966119,Vinylacetyl-CoA is the S-vinylacetyl derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a vinylacetyl-CoA(4-). +11865406,Codeine(1+) is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a codeine. +17750123,"Argpyrimidine is a member of the class of hydroxypyrimidines obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers. It has a role as an epitope. It is a L-arginine derivative, a hydroxypyrimidine and a non-proteinogenic alpha-amino acid." +10030158,"TMC-1C is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enone, a cyclic ketone, a polyene antibiotic, an enol, a secondary alcohol, a tertiary alcohol, an enamide and a secondary carboxamide." +25113755,Resveratrol-3-O-sulfate is an organic sulfate that is the 3-O-sulfate derivative of trans-resveratrol. It has a role as a xenobiotic metabolite. It is a stilbenol and an organic sulfate. It derives from a trans-resveratrol. +60795,"Aripiprazole is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite." +259582,"N-(2,4-dinitrophenyl)serine is a serine derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a serine derivative and a non-proteinogenic alpha-amino acid. It contains a hydroxymethyl group. It derives from a serine." +22003434,Propanoyl phosphate(2-) is dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a propanoyl phosphate. +71776683,"Chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)." +46931154,"Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide, an oligosaccharide phosphate and a glucosamine oligosaccharide." +3308,"Etodolac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid and an organic heterotricyclic compound." +44176398,"Trans-2-hexacosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-hexacosenoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-2-hexacosenoic acid. It is a conjugate acid of a trans-2-hexacosenoyl-CoA(4-)." +88712001,L-arabinuronic acid is an arabinuronic acid having L-configuration. It is a conjugate acid of a L-arabinuronate. It is an enantiomer of a D-arabinuronic acid. +28864,"Lisuride is a monocarboxylic acid amide. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergoline." +577126,"Dihydrodehydro-beta-ionone is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone." +56927743,"(3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide is an azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is an azide, a member of 2-nitrophenols and a member of bromobenzenes. It derives from a phenylacetic acid." +5460412,"7(S),8(S)-DiHODE is a dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 7(S),8(S)-DiHODE(1-)." +255720,3-methoxyanthranilic acid is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has a role as a mammalian metabolite. It is a member of benzoic acids and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-methoxyanthranilate. +6883,Isosorbide dinitrate is a nitrate ester and a glucitol derivative. It has a role as a vasodilator agent and a nitric oxide donor. +91857279,"Alpha-D-Manp-(1->2)-D-Galp is a disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside, an alpha-D-mannoside and a glycosylgalactose. It derives from a D-galactopyranose." +145944438,"2,3,6,8,9-pentahydroxy-3-(2-oxopropyl)-1,2,3,4-tetrahydroanthracen-1-one is a member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has a role as an Aspergillus metabolite. It is a tertiary alcohol, a secondary alcohol, a member of phenols, a cyclic ketone, a methyl ketone, an aromatic ketone, an alpha-hydroxy ketone, a beta-hydroxy ketone and an anthracenone. It derives from an asperthecin." +5281168,"(2E)-hexenal is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite." +7036274,"N-acetyl-L-isoleucinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-isoleucine." +71661251,"Elbasvir is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is a L-valine derivative, a member of imidazoles, a carbamate ester, a N-acylpyrrolidine, an organic heterotetracyclic compound and a ring assembly." +137333727,"(3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid is a sesterterpenoid that is 4-oxocyclohexa-1,5-diene-1-carboxylic acid carrying three additional methyl substituents at positions 2, 3 and 5 as well as farnsyl and hydroxy substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of terretonin. It has a role as an Aspergillus metabolite. It is a sesterterpenoid, a cyclic terpene ketone, an enol, an enone, a 3-hydroxy monocarboxylic acid, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate." +226486,"4-allyl-2,6-dimethoxyphenol is a member of the class of phenols that is phenol substituted by an allyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a phenylpropanoid." +15931626,"16-oxohexadecanoic acid is an omega-oxo fatty acid derived from hexadecanoic acid. It has a role as a plant metabolite. It is an omega-oxo fatty acid, an aldehydic acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 16-oxohexadecanoate." +132133,"Drummondin E is a member of the class of resorcinols that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a methyl ketone, a member of resorcinols, an enol, an enone, an aromatic ether and an aromatic ketone. It derives from a filicinic acid." +11738774,"Tetrangomycin is an angucycline antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 3 and 8 and a methyl group at position 3 (the 3R stereoisomer) ring system. It is an antibiotic isolated from Streptomyces sp. It is a member of phenols, a tertiary alcohol, a cyclic ketone and an angucycline antibiotic." +135398642,ITP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ITP; major species present at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ITP. +16043216,"AMCR277A is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol." +1549236,"(2Z,4E)-hexa-2,4-dienoic acid is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively." +26195264,"Pentalenolactone D(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone D." +5460728,"Benzene-1,3,5-tricarboxylate(1-) is a tricarboxylic acid monoanion. It is a conjugate base of a benzene-1,3,5-tricarboxylic acid. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(2-)." +86289208,"1-palmitoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and a hexadecanoic acid." +11838,"Isopropyl salicylate is a benzoate ester that is the isopropyl ester of salicylic acid. It is a benzoate ester, a member of phenols, a member of salicylates and an isopropyl ester. It derives from a salicylic acid." +11861988,"(1R,2S)-tranylcypromine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of a (1R,2S)-tranylcypromine. It is an enantiomer of a (1S,2R)-tranylcypromine(1+)." +439386,Alpha-D-galactose 6-sulfate is a D-galactose 6-sulfate that has alpha configuration at the anomeric centre. It is a D-galactose 6-sulfate and a monosaccharide sulfate. It derives from a D-galactose. +10841200,"Apigenin-7-O-gentiobioside is a glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a dihydroxyflavone, a disaccharide derivative, a glycosyloxyflavone and a gentiobioside. It derives from an apigenin." +84955,Dodecyl(triphenyl)phosphonium bromide is an organic bromide salt that containing equal numbers of dodecyl(triphenyl)phosphonium cations and bromide anions. It contains a dodecyl(triphenyl)phosphonium. +6991981,3-chloro-L-alanine zwitterion is zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a 3-chloro-L-alanine. +91666436,"N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a hexanoic acid. It is a conjugate acid of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)." +78,"3-chloroalanine is a chloroalanine obtained by replacement of one of the methyl hydrogens of alanine by a chloro group. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a chloroalanine." +9799061,"5E-7-oxozeaenol is a macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, a NF-kappaB inhibitor and an antineoplastic agent. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone." +445947,1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol is a phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has a role as an epitope. +5460900,"L-leucinium is the L-enantiomer of leucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-leucine. It is an enantiomer of a D-leucinium." +10015663,"Carpesiolin is a sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol." +23377346,L-(S)-valifenalate is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate. +5460502,"(3,4-dihydroxyphenyl)(triphenyl)arsonium is an arsonium ion consisting of tetraphenylarsonium having two hydroxy groups at positions 3 and 4 on one of the phenyl rings. It is a polyatomic cation and an arsonium ion. It derives from a hydride of a tetraphenylarsonium." +91849602,"Alpha-L-Fucp-(1->2)-D-Glcp is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside, an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose." +7048574,Dexverapamil(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of dexverapamil. It is a conjugate acid of a dexverapamil. It is an enantiomer of a (S)-verapamil(1+). +25243247,"Lespeflorin B3 is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone." +44558880,D-GalNAc-(1->4)-D-GlcNAc-(1->6)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->3)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage. It has a role as a carbohydrate allergen. +56937282,"1-dodecanoyl-2-[(9Z,12Z)-octadecadienoyl]-3-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycerol is a triacylglycerol 50:7 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite." +71464616,"Asn-Met-Trp-Asn is a tetrapeptide composed of L-asparagine, L-methionine, L-tryptophan and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-methionine and a L-tryptophan." +98049072,16-epiestriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 16-O-(beta-D-glucuronide)(1-). +72551552,"(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA." +132472341,(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. A pentamer of (3R)-hydroxybutanoic acid; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. +86289449,Aklaviketone(1-) is a phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aklaviketone. +21738819,Butanoyl phosphate(2-) is dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a butanoyl dihydrogen phosphate. +45266555,"Citramalyl-CoA(5-) is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a citramalyl-CoA." +447806,"2,6-diamino-2,6-dideoxy-beta-L-idopyranose is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It derives from a beta-L-idopyranose." +9543129,2-amino-5-oxocyclohex-1-enecarbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-). +64966,"3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is a member of tetrazoles and an organic cation." +70697756,"Leucospiroside A is a spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentasaccharide derivative, a spirostanyl glycoside and a 2alpha-hydroxy steroid. It derives from an agigenin." +10250145,"Fukanefuromarin C is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid." +121596235,"Gamma-CEHC beta-glucuronide is a member of the class of chromanes that is gamma-CEHC in which the phenolic hydrogen is replaced by a beta-glucuronosyl residue. It has a role as a human metabolite. It is a beta-D-glucosiduronic acid, a member of chromanes and a dicarboxylic acid. It derives from a gamma-CEHC. It is a conjugate acid of a gamma-CEHC beta-glucuronide anion." +5280833,"3-(all-trans-octaprenyl)benzene-1,2-diol is a 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite." +90659867,Methyl-Co(2+) is a cobalt coordination entity that is methane in which one of the hydrogens is replaced by cobalt(2+) It is a cobalt coordination entity and an organic cation. +91866114,"5'-AsGsCsCsGsCsGsAsCsTsTsCsTsAsGsAsCsT-3' is a phosphorothioate oligonucleotide consisting of four deoxyguanosine, six deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence A-G-C-C-G-C-G-A-C-T-T-C-T-A-G-A-C-T. It has a role as an antigen and an antisense oligonucleotide." +500428,"Hernandonine is an oxoaporphine alkaloid isolated from Hernandia ovigera and Lindera chunii and has been shown exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterohexacyclic compound, an oxacycle, a cyclic ketone and an oxoaporphine alkaloid." +122164826,"6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-D-myo-inositol is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol and an oligosaccharide phosphate." +72551458,"(2S,3S)-cis-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has a role as a metabolite. It derives from a cis-ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-cis-fertaric acid." +51040681,"30-acetyltrichagmalin F is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid." +25244091,"All-cis-8,11,14,17-icosatetraenoate is an unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a straight-chain fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an all-cis-8,11,14,17-icosatetraenoic acid." +3589,"Heptachlor is a cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a 1H-indene." +16016,"7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and phenyldiazenyl substituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'orange G'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate." +70679152,N-heptacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +70976,"6-methylthioguanine is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine." +53354805,"Prenylterphenyllin C is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 5 and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene." +521217,(1-methylbutyl)cyclopentane is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite. +52951403,"23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin is a scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 23-acetoxy-12-epi-deoxoscalarin." +5284267,"7alpha,25-dihydroxy-4-cholesten-3-one is a cholestanoid that is 4-cholesten-3-one carrying two additional hydroxy substituents at positions 7alpha and 25. It has a role as a human metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid and a C27-steroid. It derives from a cholest-4-en-3-one." +11090783,"Hispidospermidin is a bridged compound with a trimethylspermidine side chain. It is isolated from Chaetosphaeronema hispidulum (Cda) Moesz NR 7127 and has been shown to exhibit inhibitory activity against phosphatidylinositol-specific phospholipase C (PLC). It has a role as a metabolite and an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is a bridged compound, a tertiary amino compound and a cyclic ether." +440869,"7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine is the pteridine that is lumazine substituted with a methyl group at C-6, a hydroxy group at C-7 and a 1-D-ribityl group at N-8. It has a role as an EC 2.5.1.9 (riboflavin synthase) inhibitor. It derives from a lumazine and a ribitol." +439296,XTP is the xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-triphosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a XTP(3-). +101661200,2-hydroxytetradecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetradecanoic acid. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 2-hydroxytetradecanoyl-CoA(4-). +66000,"Fradafiban is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a monocarboxylic acid, a carboxamidine and a member of pyrrolidin-2-ones." +3081383,Glutaryl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a glutaryl-CoA(5-). +86289360,(R)-tetrindole hydrochloride is a hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole hydrochloride. +3667129,"3-carboxy-2,3-dihydroxypropanoate is a tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a 2,3-dihydroxybutanedioic acid. It is a conjugate acid of a 2,3-dihydroxybutanedioate." +25203115,Quercetin 3-sulfate(2-) is a flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3-sulfate. +16738688,N-glycoloylneuraminate is a member of N-acylneuraminates. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a N-glycoloylneuraminic acid. +49791983,D-nopalinate(1-) is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is a conjugate base of a D-nopaline. +16760708,"Ac-Tyr-Val-Ala-Asp-7-amino-4-trifluoromethylcoumarin is a tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has a role as a protease inhibitor. It is a tetrapeptide, a member of acetamides, a member of coumarins and an organofluorine compound. It derives from a 7-amino-4-(trifluoromethyl)coumarin." +24798711,"2,3-didehydroadipoyl-CoA is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of hex-2-enedioic acid. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a 2,3-didehydroadipoyl-CoA(5-)." +86289791,"Oscr#31 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-18-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-18-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an oscr#31(1-)." +5366019,All-trans-octaprenol is an ultra long-chain primary fatty alcohol that is the all-trans-isomer of octaprenol. It is an ultra-long-chain primary fatty alcohol and a member of octaprenols. +72193812,"(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA(4-)." +5282916,2-hydroxynonadecanoic acid is a 2-hydroxy fatty acid that is nonadecanoic acid substituted by a hydroxy group at position 2. It derives from a nonadecanoic acid. +25172131,"3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4R)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +16134418,"Complestatin B is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 3-hydroxy-2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a heterodetic cyclic peptide, a cyclic ether, a member of indoles and a polyphenol." +6540428,"Methysergide is a synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has a role as a sympatholytic agent, a vasoconstrictor agent and a serotonergic antagonist. It is an ergot alkaloid and a monocarboxylic acid amide. It derives from a hydride of an ergoline." +136227915,Cis-diammine[bis(dGMP)]platinum is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with two molecules of dGMP. It derives from a 2'-deoxyguanosine 5'-monophosphate. +56955912,Agmatidine(2+) is a guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met. +102667,"Pinocarveol is a pinane monoterpenoid that is a bicyclo[3.1.1]heptane substituted by two methyl groups at position 6, a methylidene group at position 2 and a hydroxy group at position 3. It has a role as a GABA modulator, a plant metabolite, a volatile oil component and a mouse metabolite. It is a pinane monoterpenoid, a secondary alcohol and a carbobicyclic compound." +3950,"Lomustine is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound." +5461035,Frequentin is an antibiotic produced by Penicillium frequentans Westling. It has a role as a Penicillium metabolite. It is a carbocyclic antibiotic and a hydroxycyclohexanone. +90659820,Beta-D-glucosyl-N-(tricosanoyl)sphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid. +86289195,"(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-)." +138756227,"Euxyl K 400 is a preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It contains a 2-phenoxyethanol and a 2-bromo-2-(bromomethyl)pentanedinitrile." +6713928,Metampicillin is a penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side-group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a metampicillin(1-). +91859380,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc6S-(1->3)-D-GalNAc-OH is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is a N-acyl-hexosamine, an amino trisaccharide, a member of acetamides and an oligosaccharide sulfate." +135403657,"Guanosine 5'-[beta,gamma-imido]triphosphate is a nucleoside triphosphate analogue that is GTP in which the oxygen atom bridging the beta- to the gamma- phosphate is replaced by a nitrogen atom A non-hydrolyzable analog of GTP, it binds tightly to G-protein in the presence of Mg(2+). It is a conjugate acid of a guanosine 5'-[beta,gamma-imido]triphosphate(4-)." +5281159,(+)-cucurbic acid is a hydroxy monocarboxylic acid. It has a role as a member of jasmonates. It derives from a jasmonic acid. +6453244,(2S)-8-methylpinocembrin is a dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin. +10073779,"Myrciacitrin III is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside." +51351671,Cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside is a cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is an organic disulfide and a cholesteryl 6-O-acyl-beta-D-galactoside. +91666329,"(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-3,5-di-O-isopropylidenelathyra-6,12-dien-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid." +21723446,"Pseudostrychnine is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a delta-lactam and a hemiaminal. It derives from a strychnine." +5718180,"N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide semicarbazone is a semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. It is a member of thiophenes, a member of ureas, an organochlorine compound, a monocarboxylic acid amide and a semicarbazone. It derives from a chloroacetic acid and a semicarbazide." +12314056,"Pennogenin is an oxaspiro compound that is spirost-5-en substituted by hydroxy groups at positions 3 and 17 (3beta,25R stereoisomer). It has a role as a metabolite. It is a 17alpha-hydroxy steroid, an oxaspiro compound, an organic heterohexacyclic compound, a sapogenin and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a spirostan." +1492348,Orotate is a pyrimidinecarboxylate anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a uracil. It is a conjugate base of an orotic acid. +86289504,"8-demethyl-8-(alpha-L-rhamnosyl)tetracenomycin C is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by an alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is a tetracenomycin, a member of phenols, an enone, an alpha-L-rhamnoside, an enol ether, a monosaccharide derivative, a methyl ester, a cyclic ketone and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C." +114776,Isoorientin is a flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position. It has a role as a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from a luteolin. It is a conjugate acid of an isoorientin(1-). +52950911,"3beta,23-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is 28-O-beta-D-glucopyranosyl derivative of 23-hydroxyursolic acid. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from a 23-hydroxyursolic acid. It derives from a hydride of an ursane." +101551464,"Dihydropyriculariol is a hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol. It has a role as a fungal metabolite. It is a heptaketide, an aromatic primary alcohol, a hydroxybenzyl alcohol, a secondary allylic alcohol and a homoallylic alcohol." +10236635,"12,13-DiHOME is a DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer). It is a conjugate acid of a 12,13-DiHOME(1-)." +5479145,"Pradimicin A is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is a disaccharide derivative, a polyphenol, an aromatic ether, a secondary alcohol, a pradimicin, a L-alanine derivative, a member of p-quinones and a carboxylic acid. It derives from a D-alanine." +71627251,"(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA." +44250068,"Chaetoviridin G is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound." +5284484,"Zineb is a polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand. Formerly used as an agricultural fungicide for the control of downy mildews and rusts, its use is no longer permitted in the US or the EU. It has a role as an antifungal agrochemical. It is a macromolecule, a zinc coordination entity and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate)." +15432456,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate) is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-)." +440043,1D-myo-inositol 4-phosphate is a myo-inositol monophosphate. It has a role as an algal metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 4-phosphate(2-). +91972234,(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate. +122391319,Mevalonyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It derives from a mevalonic acid. +6561,Isobutyraldehyde is a member of the class of propanals that is propanal substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of propanals and a 2-methyl-branched fatty aldehyde. +72206653,"DTDP-4-formamido-4,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-alpha-D-glucose. It is a conjugate acid of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-)." +22848356,Haloxyfop-P(1-) is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-). +51529143,"(S)-imazapic is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic." +134692040,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue." +11651158,"(2S,3R)-3-hydroxy-2-methylpentanoic acid is a diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively. It is a diketide, a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid." +10883829,Phytosphingosine 1-phosphate is a phosphosphingolipid that is phytosphingosine bearing a phospho group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a phytosphingosine. It is a conjugate acid of a phytosphingosine 1-phosphate(1-). +86289597,"7-O-geranyl-2-O,3-dimethylflaviolin is a hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin." +934,"Nickel(2+) is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication." +49859642,"Sulfoacetyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3. It is a conjugate base of a sulfoacetyl-CoA." +102301634,"Lys-Ser-Trp is a tripeptide composed of L-lysine, L-serine and L-tryptophan joined in sequence by peptide linkages. It derives from a L-lysine, a L-serine and a L-tryptophan." +52924053,"1-[(11Z,14Z)]-icosadienoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:2 in which the acyl group is specified as (11Z,14Z)-icosadienoyl and is located at position 1. It derives from an (11Z,14Z)-icosadienoic acid." +71768153,"Omega-hydroxytriacontanoate is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxytriacontanoic acid." +91825684,UDP-N-acetyltunicamine-uracil(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetyltunicamine-uracil. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetyltunicamine-uracil. +5281670,"Morin is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol." +5280606,"20-hydroxy-leukotriene E4 is a primary alcohol, a secondary alcohol, an amino dicarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-hydroxy-leukotriene E4(1-)." +12771430,"7beta-hydroxy-3-oxo-5alpha-cholan-24-oic acid is a bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is a bile acid, a 3-oxo-5alpha-steroid, a 7beta-hydroxy steroid and a member of 5alpha-cholanic acids." +90659809,Beta-D-galactosyl-(1<->1')-N-docosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid. +863,"Lipoamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of dithiolanes and a monocarboxylic acid amide. It derives from a lipoic acid." +25244565,(KDO)2-(lauroyl)-lipid IVA(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(lauroyl)-lipid IVA. +8905,Piperazine adipate is a piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has a role as an anthelminthic drug and an antinematodal drug. It contains an adipate(2-) and a piperazinium(2+). +451714,Muramyl dipeptide is a glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria. It has a role as an immunological adjuvant. +194306,"5-(carboxymethylaminomethyl)uridine is a derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is a glycine derivative and a member of uridines." +10476563,"Fukanefuromarin E is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin." +45040152,"1-oleoyl-2-palmitoylglycerol is a 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid." +86289659,"11-HETE(1-) is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a HETE anion. It is a conjugate base of an 11-HETE." +9849735,"PX-866 is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic heterotetracyclic compound, a delta-lactone, an acetate ester and a tertiary amino compound. It derives from a wortmannin." +213012,"Aminopyralid is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has a role as a herbicide. It is an organochlorine pesticide, a member of pyridines and an aromatic amine. It derives from a picolinic acid." +46173812,"4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate is a polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose. It is a conjugate acid of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-)." +135911927,"2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) is the dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an organophosphate oxoanion, an aminopyrimidine, a pyrimidone, a N-glycosyl compound and a ribitol phosphate. It is a conjugate base of a 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone." +54684598,"(R)-warfarin is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin." +7464,Para-isopropylaniline is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite. +20057356,Beta-D-glucosyl-N-eicosanoylsphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid. +6993223,Ectoine zwitterion is a zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is a tautomer of an ectoine. +135460973,7-methylguanosine 5'-diphosphate(1+) is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent. It derives from a GDP. It is a conjugate acid of a 7-methylguanosine 5'-diphosphate. +250817,"Coumestrol diacetate is a member of the class of coumestans that is the diacetate ester derivative of coumestrol. It is a member of coumestans, a delta-lactone and an acetate ester. It derives from a coumestrol." +2735067,Sodium dodecanoate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of dodecanoic acid by a sodium ion. It has a role as a detergent. It contains a dodecanoate. +5884,"NADPH is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NADP. It is a conjugate acid of a NADPH(4-)." +108152,"KT 5823 is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal and an indolocarbazole." +2831662,"2-benzoylbenzene-1,4-diyl bis(4-bromo-3-nitrobenzoate) is a member of the class of benzophenones that is benzophenone substituted by (4-bromo-3-nitrobenzoyl)oxy groups at positions 1 and 4. It is a benzoate ester, an organobromine compound, a C-nitro compound and a member of benzophenones." +25244044,Isonocardicin A(1-) is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate base of an isonocardicin A zwitterion. It is a conjugate acid of an isonocardicin A(2-). +86020589,"4-hydroxy-6-(2-oxohenicosyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxohenicosyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound." +25246250,S-formylglutathionate(1-) is the conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-formylglutathione. +448931,"3,6-anhydro-alpha-L-galactopyranose is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It derives from an alpha-L-galactose." +6917719,"Enalaprilat dihydrate is the dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains an enalaprilat (anhydrous)." +53239746,"Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +6921546,5-methoxy-D-tryptophan zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-D-tryptophan; major species at pH 7.3. +46209921,"Cytoglobosin F is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone." +52952311,"Pescaprein XXIV is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a decanoic acid, a (S)-2-methylbutyric acid, a jalapinolic acid and a trans-cinnamic acid." +70697823,"Torvanol A is an organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It contains a torvanol A(1-)." +86289307,"2',4,4',6'-tetrahydroxychalcone(1-) is a phenolate anion that is the conjugate base of 2',4,4',6'-tetrahydroxychalcone, obtained by deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It has a role as an anti-allergic agent, an anti-inflammatory agent and a metabolite. It is a phenolate anion, a 2',4,4',6'-tetrahydroxychalcone and a 2-acyl-4-prenylphloroglucinol(1-)." +68316,"Perillene is a monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has a role as a semiochemical, a metabolite and a fragrance. It is a member of furans and a monoterpenoid." +6022,ADP is a purine ribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite and a fundamental metabolite. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of an ADP(3-) and an ADP(2-). +5319730,1D-5-O-methyl-chiro-inositol is a cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol. It has a role as a plant metabolite. It derives from a 1D-chiro-inositol. +23615214,Leukotriene B4(1-) is the leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene B4. +69331086,"(24S,25)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a 25-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +19212,"Ecdysone is a 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. It has a role as a prohormone. It is a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid, a 3beta-sterol and an ecdysteroid. It derives from a hydride of a 5beta-cholestane." +16048556,(S)-cyclopentolate hydrochloride is the hydrochloride salt of (S)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (S)-cyclopentolate. It is an enantiomer of a (R)-cyclopentolate hydrochloride. +12838303,"4-pregnen-3beta-ol-20-one is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a progesterone." +129011054,"Alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an alpha-D-mannose residue and five N-formyl-alpha-D-perosamine residues all linked sequentially (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a hexasaccharide derivative." +10388861,"Ochrocarpin F is a furanocoumarin, a member of phenols, a tertiary alcohol and an acetate ester. It has a role as a metabolite and an antineoplastic agent." +28718,"Clonixin is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a platelet aggregation inhibitor, a vasodilator agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organochlorine compound. It derives from a nicotinic acid. It is a conjugate acid of a clonixin(1-)." +126456489,"(S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-)." +13810,"Fentanyl citrate is the citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It contains a fentanyl." +5487426,"Tiotropium bromide is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt." +5281800,"Acteoside is a glycoside that is the alpha-L-rhamnosyl-(1->3)-beta-D-glucoside of hydroxytyrosol in which the hydroxy group at position 4 of the glucopyranosyl moiety has undergone esterification by formal condensation with trans-caffeic acid. It has a role as a neuroprotective agent, an antileishmanial agent, an anti-inflammatory agent, a plant metabolite and an antibacterial agent. It is a cinnamate ester, a disaccharide derivative, a member of catechols, a polyphenol and a glycoside. It derives from a hydroxytyrosol and a trans-caffeic acid." +70678757,"Vinylamycin is a 15-membered cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits moderate activity against Gram-positive bacteria. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a cyclodepsipeptide, a primary alcohol and a macrocycle." +49792054,Alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc-OAll is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide. +11262814,"(S,S)-bis(2-oleoylglycero)-1-phosphate is a 1,1'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-). It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate." +5283349,"(2E,4E)-deca-2,4-dienal is a polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce trans- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes. It has a role as a nematicide and an apoptosis inducer." +24781,"Hymexazol is a member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a heteroaryl hydroxy compound." +6992114,Anserine zwitterion is zwitterionic form of anserine. It has a role as an animal metabolite. It is a tautomer of an anserine. +44237193,"Cyclic dehypoxanthinylfutalosinate(1-) is a benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a futalosinate. It is a conjugate base of a cyclic dehypoxanthinylfutalosine." +24755582,"7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It derives from a hydride of a fluoranthene." +22297418,"Simulanol is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a guaiacyl lignin, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a coniferol and a sinapyl alcohol." +3549980,Valproate is a branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has a role as an antimanic drug. It derives from a valerate. It is a conjugate base of a valproic acid. +5284373,"Cyclosporin A is a cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has a role as an antifungal agent, an antirheumatic drug, a dermatologic drug, an immunosuppressive agent, a metabolite, a carcinogenic agent, an anti-asthmatic drug, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an anticoronaviral agent." +42607428,1-[(1Z)-octadecenyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alkeny and acyl group specified at positions 1 and 2 are (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid. +126456440,"4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate." +50986072,6-methoxy-3-methyl-2-all-trans-heptaprenylhydroquinone is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones. +51351749,Beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +228821,"2,4,6-trimethylphenylalanine is a non-proteinogenic alpha-amino acid that is phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a phenylalanine derivative and a non-proteinogenic alpha-amino acid." +19687,"Homofenazine is a phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and an anxiolytic drug. It is a member of phenothiazines, an organofluorine compound and a diazepine." +111509,4-hydroxybutan-2-one is a beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. It is a beta-hydroxy ketone and a methyl ketone. It derives from a butan-2-one. +70679037,Selenodiglutathione(2-) is a carboxylic acid anion resulting from the deprotonation of all four carboxy groups and the protonation of both of the primary amino groups of selenodiglutathione. The major species at pH 7.3. It is a conjugate base of a selenodiglutathione. +1071,"Retinol is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary alcohol and a retinoid." +4493,"Nilutamide is an imidazolidinone, a member of (trifluoromethyl)benzenes and a C-nitro compound. It has a role as an antineoplastic agent and an androgen antagonist." +6452300,Chromium(3+) trichloride is a chromium chloride with the chromium cation in the +3 oxidation state. It has a role as a Lewis acid and a sensitiser. +56927926,1-(4-carboxybutanamido)-1'-(dimethylcarbamoyl)ferrocene is a ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group. +261630,"3,6-dimethylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. It derives from a salicylic acid." +110493,2-nitrobenzenediazonium is the aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline. It has a role as a hapten. +3693744,4-nitrobenzohydrazide is a C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. It derives from a benzohydrazide. +6436660,"Dehydroergosterol is a phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a biomarker and a metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols." +25108626,"Boc-Gln-Ala-Arg-7-amino-4-methylcoumarin is a tripeptide consisting of Gln-Ala-Arg carrying a Boc group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a tripeptide, a member of coumarins and a carbamate ester." +403788,"1-hydroxy-2,1-benzoxaborole is a member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group." +3562,"Halothane is a haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has a role as an inhalation anaesthetic. It is a haloalkane, an organofluorine compound, an organochlorine compound and an organobromine compound." +13308,"Boldenone is an 3-oxo-Delta(1),Delta(4)-steroid substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is an anabolic androgenic steroid that has been developed for veterinary use. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-Delta(1),Delta(4)-steroid." +25164114,"8-benzyloxy-5,7-diphenylquinoline is a member of quinolines. It has a role as a fluorochrome. It is a conjugate base of an 8-benzyloxy-5,7-diphenylquinoline(1+)." +46905044,L-tryptophan polyoxin C is polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond. +23259517,"Meleagrine is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum. It has a role as a Penicillium metabolite. It is an organic heterotetracyclic compound, a member of imidazoles, a lactam, an enol and an indole alkaloid. It derives from a glandicoline B." +18171,Diammonium citrate is a citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a buffer. It is an ammonium salt and a citrate salt. +50900415,"(+)-(5S,6S,7S,8R,10R)-6-hydroxy-7,8-epoxy-12-oxo-abieta-9(11),13-dien-20-oic acid 6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a cyclic terpene ketone and an epoxide." +3037877,4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA is a tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. It has a role as an epitope. It is a tetracarboxylic acid and a member of thioureas. +86310902,"DdTTP(4-) is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP." +11319474,"Longicalycinin A is a homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle." +444036,"Fluticasone propionate is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane." +25137904,"Pristanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanic acid. It is a conjugate acid of a pristanoyl-CoA(4-)." +91820567,"18-hydroxyoleoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 18-hydroxyoleic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleoyl-CoA(4-)." +132274120,Flucloxacilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. It contains a flucloxacilloyl group. It derives from a flucloxacillin. +11171397,(3S)-3-hydroxy-L-ornithine is an L-ornithine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-ornithine(1+). +37907,"1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether." +440175,"3-hydroxy-L-aspartic acid is a 3-hydroxyaspartic acid that has S configuration at the carbon bearing the amino group. It is a 3-hydroxyaspartic acid, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 3-hydroxy-D-aspartic acid." +160492,"Guvacoline is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine." +6431933,(+)-trans-2-menthene is a chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane. +2762661,"Sodium 8-methoxypyrene-1,3,6-trisulfonate is an organic sodium salt that is the trisodium salt of 8-methoxypyrene-1,3,6-trisulfonic acid. A highly water-soluble superpolar fluorescent probe for assaying cationic surfactants. It has a role as a fluorescent probe. It contains an 8-methoxypyrene-1,3,6-trisulfonate." +439939,(S)-2-hydroxyglutaric acid is a 2-hydroxyglutaric acid. It is a conjugate acid of a (S)-2-hydroxyglutarate(2-). It is an enantiomer of a (R)-2-hydroxyglutaric acid. +447,3-chlorobenzoic acid is a monochlorobenzoic acid carrying a chloro substituent at position 3. It has a role as a drug metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-chlorobenzoate. +3331,"Felbamate is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent." +15511094,N-palmitoylhexadecasphinganine is an N-acylhexadecasphinganine in which the acyl group is specified as palmitoyl (hexadecanoyl). It is a N-acylhexadecasphinganine and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid. +73948,Carbonyl dihydrazine is a carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. It is a carbohydrazide and a one-carbon compound. It derives from a hydrazine and a carbazic acid. +129011105,"(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium." +21158439,2-(acetamidomethylidene)succinate(2-) is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is a conjugate base of a 2-(acetamidomethylidene)succinic acid. +52921876,"2,3-dinor-prostaglandin E2 is a prostanoid that is prostaglandin E2 lacking two methylenes in the carboxyalkyl chain. It has a role as a metabolite. It is a prostanoid, a monocarboxylic acid, a cyclic ketone and a secondary alcohol." +91825694,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAcp is a linear amino tetrasaccharide comprising alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucose and N-acetyl-alpha-glucose residues linked sequentially (1->2), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +135764631,10-formyldihydrofolate(2-) is dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions. It is a dicarboxylic acid dianion and a member of dihydrofolates. It is a conjugate base of a 10-formyldihydrofolic acid. +15942885,"2,22,25-trideoxyecdysone is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane." +51042409,"Seco-plakortolide O is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol." +70680297,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising three N-acetyl-beta-D-glucosamine residues, connected via beta-D-galactose residues in (1->3), (1->4), (1->3) and (1->3) linkages respectively. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +5288705,(R)-lipoyl-AMP is a lipoyl-AMP in which the lipoyl moiety has (R)-configuration. It derives from a (R)-lipoic acid. It is a conjugate acid of a (R)-lipoyl-AMP(1-). +18293426,"(1R,2R,5S)-AH23848 hemicalcium salt is an organic calcium salt that is the hemicalcium salt of (1R,2R,5S)-AH23848. It contains a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848 hemicalcium salt." +17819,4-hydroxy-6-methylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline. +6419705,(2S)-2-isopropyl-3-oxosuccinate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of a (2S)-2-isopropyl-3-oxosuccinic acid. +126559084,"6-de(cyclopropylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-cyclopropyl-3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It is a member of 2,6-diaminopurines and an abacavir." +355,4-hydroxyphenylglyoxylic acid is a member of phenols. It derives from a glyoxylic acid. It is a conjugate acid of a 4-hydroxyphenylglyoxylate. +447966,"LY 364947 is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines." +6047,"L-dopa is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-dopa(1-). It is an enantiomer of a D-dopa. It is a tautomer of a L-dopa zwitterion." +71768173,"Omega-hydroxydotriacontanoate is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxydotriacontanoic acid, obtained by deprotonation of the carboxy group. It is an omega-hydroxy fatty acid anion, an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxydotriacontanoic acid." +46937960,Tyr-Met is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has a role as a mouse metabolite and a rat metabolite. +131708354,3-methyldodecanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methyldodecanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methyldodecanoyl-CoA. +45266657,5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an AICA ribonucleotide. +25203829,"(3,5-diiodo-4-oxidophenyl)pyruvate(2-) is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a (3,5-diiodo-4-hydroxyphenyl)pyruvic acid." +70678868,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino pentasaccharide comprising one fucose, two galactose and two glucosamine residues, one of which is at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +636468,(S)-alpha-hydroxyglutaric acid-gamma-lactone is a butan-4-olide obtained by formal intramolecular condensation between the 2-hydroxy and 4-carboxy groups of (S)-2-hydroxyglutaric acid It is a butan-4-olide and a monocarboxylic acid. It derives from a (S)-2-hydroxyglutaric acid. It is a conjugate acid of a (S)-alpha-hydroxyglutarate-gamma-lactone. +72193633,"Hordatine B is a member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring. It has a role as a metabolite. It is a member of guanidines, a member of benzofurans, a dicarboxylic acid diamide, a member of phenols and an aromatic ether. It derives from a feruloylagmatine and a p-coumaroylagmatine." +49792001,Methanofuranate(4-) is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a methanofuran. +72404,"(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas." +9543063,"2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid is a 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde. It is a 2-oxo monocarboxylic acid, a member of phenols and an aromatic primary alcohol. It derives from a pyruvic acid." +90659859,Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre. A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. +8973,3-O-methyl-D-glucose is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 3 has been substituted by a methyl group. It is a non-metabolisable glucose analogue that is not phosphorylated by hexokinase and is used as a marker to assess glucose transport by evaluating its uptake within various cells and organ systems. It derives from an aldehydo-D-glucose. +86289424,Oroxylin A(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of oroxylin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a conjugate base of an oroxylin A. +11812163,"14,15-dihydroclerodin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +91849641,Beta-D-Glcp-(1->3)-alpha-L-Fucp is a glycosylfucose that is alpha-L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from an alpha-L-fucose and a beta-D-glucose. +5326869,"3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-fluoro-5-morpholin-4-ylbenzoic acid with the amino group of 1-[2-(pyridin-4-yl)ethyl]indol-6-amine It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of indoles, a member of benzamides, an aminoalkylpyridine and a member of monofluorobenzenes." +21519,"Woodstain scarlet is an organic sodium salt that is the disodium salt of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. Occasionally used for the demonstration of muscle fibres in conjunction with, or as a replacement for, acid fuchsin. It has a role as a histological dye. It contains a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate." +18007039,N-dodecanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-dodecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-dodecanoyltaurine. +71298083,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively." +145864714,Alpha-D-Man3Me-(1->4)-alpha-D-Man3Me is a disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. It derives from an alpha-mannobiose. +6998947,Gamma-carboxy-L-glutamic acid zwitterion(2-) is a tricarboxylic acid dianion that is obtained from gamma-carboxy-L-glutamic acid by removal of a proton from each of the carboxy groups and protonation of the amino group; the resulting entity has an overall charge of 2-. It is an ammonium ion derivative and a tricarboxylic acid dianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion. It is a conjugate acid of a gamma-carboxy-L-glutamate(3-). +5312418,(3E)-3-hexadecenoic acid is a hexadecenoic acid having a trans-double bond at the 3-position. It has a role as a plant metabolite. +71728413,"2-oleoyl-3-alpha-linolenoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol where oleoyl and alpha-linolenoyl form the 2- and 3-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-2-oleoyl-sn-glycerol." +12303802,"Combretol is a pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite, a plant metabolite and an antileishmanial agent. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a myricetin." +160562,"Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is an aromatic ether, a member of phenols and a member of phenylacetic acids. It derives from a (3,4-dihydroxyphenyl)acetic acid." +53356685,"Beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P is a nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate." +25804,"Carpronium chloride is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has a role as a muscarinic agonist and a vasodilator agent. It is a chloride salt, a quaternary ammonium salt and a methyl ester. It contains a carpronium." +53477562,"Alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol." +135398568,"2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol is a dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one." +12126,3-ethoxybenzoic acid is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-ethoxybenzoate. +2334,Mellitic acid is a benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. It is a conjugate acid of a mellitic acid hexaanion. +22183158,"3-hydroxyoctadecanoate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctadecanoic acid (3-hydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3-hydroxyoctadecanoic acid." +11355692,"Myrothenone A is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of formamides, a tertiary alcohol, an alicyclic ketone and a tertiary alpha-hydroxy ketone." +228215,Dihomomethionine is a sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a dihomomethionine zwitterion. +442679,"Eugeniin is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has a role as an antifungal agent, an anti-HSV-1 agent, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a lactone, a beta-D-glucoside, an ellagitannin and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a tellimagrandin II(1-)." +24778990,"1,2-di-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:6 in which the acyl groups specified at positions 1 and 2 is (9Z,12Z,15Z)-octadecatrienoyl. It derives from an alpha-linolenic acid." +20142310,"N-octanoylanthranilate is an amidobenzoate that is the conjugate base of N-octanoylanthranilic acid, arising from the deprotonation of the carboxy group. It derives from an anthranilate and an octanoic acid. It is a conjugate base of a N-octanoylanthranilic acid." +70678714,"Corticotropin-releasing hormone (human) is a corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is a corticotropin-releasing hormone and a peptidyl amide." +3035026,Glycodeoxycholic acid is a bile acid glycine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a glycodeoxycholate. +71728419,"(8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid." +137553756,Azumolene(1-) is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of azumolene. It is a conjugate base of an azumolene. +6993116,Leu-Val is a dipeptide formed L-leucine and L-valine residues. It has a role as a metabolite. It derives from a L-leucine and a L-valine. +135566854,"C[G(2',5')pA(2',5')p] is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 2',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide." +33755,6-hydroxy-L-dopa is an L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6. It is a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It derives from a L-dopa. +50909868,"Alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate." +5685,"N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a secondary amino compound and an aromatic ether. It is a conjugate base of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+)." +70678967,Legionaminic acid is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. It is a ketoaldonic acid derivative and an amino sugar. It derives from a beta-neuraminic acid. It is a conjugate base of a legionaminate(1+). +82000,4-nitrophenyl alpha-D-galactoside is an alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It is an alpha-D-galactoside and a monosaccharide derivative. +70697847,"2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane is an oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrroles, an alkaloid, an oxazinane and a methyl ester." +12011795,"5-hydroxyectoine is a carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a carboxamidine, a secondary alcohol, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of a 5-hydroxyectoinate. It is a tautomer of a 5-hydroxyectoine zwitterion." +134716623,"Acaulide is a macrodiolide consisting of two (3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl attached to position 1 of (6S)-6-methyldihydro-2H-pyran-2,4(3H)-dione. Isolated from a culture of Acaulium sp. H-JQSF associated with the isopod Armadillidium vulgare. It has a role as an osteogenesis regulator and a bone density conservation agent. It is a macrodiolide, a triketone, a secondary alcohol and a cyclic ketone." +23724655,"(3R)-7,2'-dihydroxy-4'-methoxyisoflavanol is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is an aromatic ether, a secondary alcohol, a member of hydroxyisoflavans, a methoxyisoflavan and a 7,2'-dihydroxy-4'-methoxyisoflavanol. It is a conjugate base of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (R)-isoflavan." +45480559,GPL-25 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen. +92258,N(2)-phenylacetyl-L-glutamine is an a N(2)-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate. +129626665,"14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate." +79143,"1-methylcytosine is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine." +44602463,6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid is a polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen. It has a role as a carbohydrate allergen. It is a conjugate acid of a 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate. +121225493,"Chloromonilicin is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has a role as a plant metabolite and a fungal metabolite. It is an organic heterotricyclic compound, an organochlorine compound, an epsilon-lactone and a methyl ester." +53359462,"(E)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)dihydrofuran-2-one is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a butan-4-olide and a member of catechols." +54748216,"Alpha-Delta(4,5)HexpUA2S-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-D-GalpNAc6S is an oligosaccharide derivative that is a derivative of an octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope." +91828264,"YTM-T is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic ether, an aromatic amide and a polyphenol." +637759,"Trans-benzylideneacetone is the trans-isomer of benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has a role as a flavouring agent, a fragrance, a bacterial metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor." +23703973,"Benazolin-potassium is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a benazolin(1-)." +44229083,N-acetyl-D-galactosamine 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-D-galactosamine 6-phosphate. It is a conjugate base of a N-acetyl-D-galactosamine 6-phosphate. +52940145,"22-oxodocosanoic acid is a long-chain oxo-fatty acid that is the 22-oxo derivative of docosanoic acid. It is a long-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 22-oxodocosanoate." +122198257,"(7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate is an icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a lipoxin anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid." +5987,Sulfamic acid is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms. +10450920,"Dihydroxanthohumol is a member of the class of dihydrochalcones that is the alpha,beta-dihydro derivative of xanthohumol. Isolated from Humulus lupulus, it exhibits inhibition of NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of dihydrochalcones, a polyphenol and an aromatic ether." +122391308,"(8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate." +122164829,"5alpha-pregnane-3,20beta-diol disulfate(2-) is a 5alpha-pregnane-3,20beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3,20beta-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3,20beta-diol disulfate." +46783812,"Desmopressin acetate trihydrate is the trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It contains a desmopressin acetate (anhydrous)." +88956918,"(16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid is an epoxy fatty acid consisting of (4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid having an epoxy group located at the 16,17-position. An intermediate lipid in specialized proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate." +11814656,"Zaragozic acid C is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is an acetate ester, a cyclic ketal, an oxabicycloalkane, a polyketide, a tertiary alcohol and a tricarboxylic acid." +25206828,Tyr-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-threonine. It derives from a L-tyrosine and a L-threonine. +44715324,"Cytochalasin D is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactam, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an acetate ester and a tertiary alpha-hydroxy ketone." +86583428,2-methylhexadecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-methylhexadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexadecanoyl-CoA. +86290087,14-methylhexadecasphingosine(1+) is a cationic sphingoid obtained by the protonation of the amino group of 14-methylhexadecasphingosine; major species at pH 7.3. It is a conjugate acid of a 14-methylhexadecasphingosine. +51369,"Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester." +9956454,"Iodine green is an iminium salt composed of (4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used for staining chromatin and amyloid. It has a role as a fluorochrome and a histological dye. It is an iminium salt, an organic chloride salt and a quaternary ammonium salt. It contains an iodine green(2+)." +11570022,"Chaetoglobosin U is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +445025,"(7R,8S)-7,8-diaminononanoic acid is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is a conjugate acid of a (7R,8S)-7,8-diammoniononanoate." +3518,"Guanethidine is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines and a member of azocanes. It derives from a guanidine. It derives from a hydride of an azocane." +6337568,"Germanium-73 atom is the stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2." +5282263,"8-epi-prostaglandin F2alpha is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has a role as a bronchoconstrictor agent, a vasoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 8-epi-prostaglandin F2alpha(1-)." +25151504,"Cobicistat is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. It has a role as a P450 inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, a member of ureas, a carbamate ester and a monocarboxylic acid amide." +6857552,Serine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amnio group of serine. It is a tautomer of a serine. +439165,D-glucopyranose 1-phosphate is a D-glucose monophosphate in which the phosphate group is located at position 1. It has a role as a fundamental metabolite. It derives from a D-glucose and a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 1-phosphate(2-). +86289753,"Icas#18 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (10R)-10-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid and an ascr#18." +91666379,CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-linoleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol. +24755551,"Methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate is a member of quinolines, a carbamate ester, a methyl ester and an aromatic ether. It derives from a tert-butanol and a 2-aminoacrylic acid." +5280961,"Genistein is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-)." +76956678,(S)-tolpyralate is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has a role as a proherbicide. It is an enantiomer of a (R)-tolpyralate. +6504360,"Spartioidine is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid and a tertiary alcohol." +137333848,"3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid is a steroid acid that is 4beta,14-dimethyl-5alpha,9beta-9,19-cyclocholest-24-en-3beta-ol in which the 4alpha hydrogen has been replaced by a carboxy group. It is a monocarboxylic acid, a steroid acid, a pentacyclic triterpenoid, a 3beta-hydroxy steroid, a 3beta-sterol, a member of phytosterols and a member of cyclopropanes. It is a conjugate acid of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate." +16070009,"9,11,14-octadecatrienoic acid is any octadecatrienoic acid with three double bonds at positions 9, 11 and 14 It is a conjugate acid of a 9,11,14-octadecatrienoate." +5287620,Brefeldin A is a metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity. It has a role as a Penicillium metabolite. +86306,"Triazamate is a triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a triazole insecticide, an aryl sulfide and an ethyl ester. It derives from a hydride of a 1H-1,2,4-triazole." +91666390,N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl (hexadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine. +168993,"Pizotifen malate is a malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+)." +10907042,"PDGF receptor tyrosine kinase inhibitor III is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of phenylureas, a member of quinazolines and a tertiary amino compound." +25271615,"Alexa Fluor 405 is a fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 405(3-). It derives from a hydride of a pyrene." +17975591,"(Z)-3-amino-2-methylacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. It is an alpha,beta-unsaturated monocarboxylic acid and an enamine. It derives from a methacrylic acid. It is a conjugate acid of a (Z)-3-amino-2-methylacrylate." +71728364,Thr-Thr-Asp is a tripeptide composed of two L-threonine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine and a L-aspartic acid. +13163,Diethyl glutarate is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It derives from a glutaric acid. +86289821,"Bhas#24 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#24 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#24 and a (3R,13R)-3,13-dihydroxymyristic acid. It is a conjugate acid of a bhas#24(1-)." +11842644,"Pyrifluquinazon is a member of the class of quinazolines that is 3,4-dihydroquinazolin-2-one which is substituted at positions 1, 4, and 6 by acetyl, pyridin-3-ylmethyl, and perfluoroisopropyl groups, respectively. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide, a TRPV channel modulator and an agrochemical. It is a member of quinazolines, a member of pyridines, a member of acetamides and an organofluorine compound." +25132131,"Viteagnusin D is a labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary allylic alcohol and a carbobicyclic compound." +126456526,"9-(octadecanoyloxy)octadecanoate is a monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-(octadecanoyloxy)octadecanoic acid." +86289773,Oscr#12 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 6-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 6-hydroxyhexanoic acid. It is a conjugate acid of an oscr#12(1-). +21648,"Raspberry ketone is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has a role as a flavouring agent, a fragrance, a metabolite, a hepatoprotective agent, a cosmetic and an androgen antagonist. It is a member of phenols and a methyl ketone." +56927813,"2,2'-disulfonatoazobenzene is the arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3. It is a conjugate base of a 2,2'-disulfoazobenzene." +71627270,"(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-)." +56649343,"Withalongolide A is a withanolide that is withaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activitiy. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a 19-hydroxy steroid and an epoxy steroid. It derives from a withaferin A." +5484727,"Trandolapril is a dicarboxylic acid monoester, a dipeptide, an ethyl ester, a secondary amino compound, a tertiary carboxamide and an organic heterobicyclic compound. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor." +132472363,"Ac-Glu-Arg-Asp-Pro-Tyr-Ser-Pro-Ser-Gln-Asp-Pro-Tyr-Ser-Pro-Ser-Gln-Lys-NH2 is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence." +54729369,"3-hydroxy-cis,cis-muconate(2-) is dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-cis,cis-muconic acid." +3006222,2'-deoxytubercidin is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydroxy group at position 2 of the ribose moiety has been replaced by a hydrogen. It is a deoxyribonucleoside and a N-glycosylpyrrolopyrimidine. +25243858,UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-) is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) in which the muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid. +135412779,"N(6)-(pyridoxal phosphate)-L-lysine is an L-lysine derivative that is the aldimine obtained via formal condensation of the side-chain amino group of L-lysine with the carbonyl group of pyridoxal phosphate. It is a L-lysine derivative, an organic phosphate, an aldimine, a member of methylpyridines and a monohydroxypyridine. It derives from a pyridoxal." +439235,L-aspartic 4-semialdehyde is an aldehydic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-aspartate 4-semialdehyde. It is a tautomer of a L-aspartic acid 4-semialdehyde betaine. +2723970,Glycine-d5 is a deuterated compound that is is an isotopologue of glycine in which all five hydrogen atoms have been replaced by deuterium. It is a deuterated compound and a glycine. +6184,"Hexanal is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane." +23659586,"Caffeoylglycolic acid methyl ester is a cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity. It has a role as a radical scavenger and a plant metabolite. It is a cinnamate ester, a member of catechols and a methyl ester. It derives from a trans-caffeic acid and a glycolic acid." +11095820,"2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a dihydroxybenzaldehyde, a polyketide and a methyl ketone." +21134384,5-(2-aminoethoxy)methyl-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 5-hydroxymethyl-2'-deoxyuridine. +86289289,Norajmaline(1+) is an organic cation obtained by protonation of the tertiary amino group of norajmaline; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norajmaline. +4173,"Metronidazole is a member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has a role as an antitrichomonal drug, a prodrug, an antibacterial drug, an antimicrobial agent, an antiparasitic agent, a xenobiotic, an environmental contaminant and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a primary alcohol. It is a conjugate base of a metronidazole(1+)." +5281514,"Buddledin A is a sesquiterpenoid based on a humulane skeleton. It is a sesquiterpenoid, an acetate ester and a carbobicyclic compound. It derives from a hydride of a humulane." +36867,"Orbencarb is a monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of monochlorobenzenes and a monothiocarbamic ester." +43176038,N-(ethoxycarbonyl)-4-hydroxyproline is a 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline. +25137861,D-altrarate(1-) is an altrarate(1-) that is the conjugate base of D-altraric acid. It is a conjugate base of a D-altraric acid. It is a conjugate acid of a D-altrarate(2-). It is an enantiomer of a L-altrarate(1-). +24266,"Sodium fluorophosphate is sodium fluorophosphate, commonly abbreviated MFP, is an inorganic compound with the chemical formula Na2PO3F. Typical for a salt, MFP is odourless, colourless, and water-soluble. This salt is an ingredient in toothpastes. It has a role as an antibacterial agent. It is an inorganic sodium salt and an inorganic phosphate." +71581076,"(15Z)-3-oxotetracosenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-)." +71581249,"(9Z,11E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) in which the double bonds are located at positions 9 and 11 of the acyl group and have Z and E geometry, respectively. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (9Z,11E)-octadecadienoyl-CoA." +45934134,1-nervonoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a (15Z)-tetracosenoic acid. +56655500,"Klymollin D is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide." +70698383,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino octasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It has a role as an epitope. It is a glucosamine oligosaccharide, an amino octasaccharide and a (Hex)6,7(HexNAc)2." +801,"Indole-3-acetate is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an indole-3-acetic acid." +86289813,"(R)-dihydrocamalexate is a monocarboxylic acid anion that is the conjugate base of (R)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrocamalexic acid. It is an enantiomer of a (S)-dihydrocamalexate." +119058167,S-decanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-decanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-decanoyl-4'-phosphopantetheine. +445084,"(5Z,11Z,14Z)-icosatrienoic acid is an icosatrienoic acid in which the three double bonds have Z configuration and are located at positions 5, 11 and 14. It has a role as a plant metabolite and an anti-inflammatory agent. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoate." +163091,"(S,S)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine." +70678859,"Palau'amide is a 24-membered cyclodepsipeptide isolated from the cyanobacterium, Lyngbya sp. It exhibits strong cytotoxicity against KB human nasopharyngeal carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle." +70697743,"Epichlicin is a homodetic cyclic peptide containing L-Pro, D-Tyr, L-Ser, L-Asn and L-Gln as the amino acid residues. Isolated from an endophytic fungus, Epichloe typhina, it exhibits inhibitory activity toward the spore germination of Cladosporium phlei, a pathogenic fungus of the timothy plant. It has a role as an antifungal agent and a fungal metabolite. It is a homodetic cyclic peptide and a macrocycle." +131708298,"Peregrinol diphosphate is a diterpenyl phosphate that is the 15-O-diphospho derivative of peregrinol. It is a diterpenyl phosphate, a labdane diterpenoid and a tertiary alcohol. It derives from a peregrinol. It is a conjugate acid of a peregrinol diphosphate(3-)." +40490678,"(5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate." +152239,2-oxoglutaramate is a 2-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a glutaramate. It is a conjugate base of a 2-oxoglutaramic acid. +102397,"Durazol blue 4R (acid form) is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B (the trisodium salt). It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a bis(azo) compound, an aminonaphthalenesulfonic acid, a secondary amino compound and an aromatic ether. It is a conjugate acid of a Durazol blue 4R(3-)." +4735,"Pentamidine is a diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has a role as a trypanocidal drug, an antifungal agent, a NMDA receptor antagonist, an anti-inflammatory agent, a chemokine receptor 5 antagonist, an EC 2.3.1.48 (histone acetyltransferase) inhibitor, a calmodulin antagonist, a S100 calcium-binding protein B inhibitor and a xenobiotic. It is a carboxamidine, a diether and an aromatic ether. It is a conjugate base of a pentamidinium(2+)." +50986180,"(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA." +70788967,"(3S,4S)-3-hydroxy-4-methyloctanoic acid is a hydroxy fatty acid that is caprylic (octanoic) acid substituted at positions 3 and 4 by hydroxy and methyl grous respectively. It is a branched-chain fatty acid, a medium-chain fatty acid and a hydroxy fatty acid. It derives from an octanoic acid." +1576,2-methylamino-1-phenylpropan-1-one is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is an aromatic ketone and a secondary amino compound. +86290183,Trilinoleoyl 2-monolysocardiolipin(2-) is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trilinoleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trilinoleoyl 2-monolysocardiolipin. +10798996,Se-butyl pentaneselenoate is an organoselenium compound obtained by the formal condensation of butane-1-selenol with pentanoic acid. It has a role as a metabolite. +11768700,(R)-4-hydroxy-1-methyl-L-proline is an L-proline derivative that is trans-4-hydroxy-L-proline in which the amino hydrogen has been replaced by a methyl group. It has a role as a plant metabolite and an anti-HIV-1 agent. It is a L-proline derivative and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline. +124213,"AS-186a is a dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is a member of phenols, an aromatic ether, a lactone, a secondary alcohol and a dibenzodioxocine." +40490664,"(11S,12R)-EET is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of an (11S,12R)-EET(1-). It is an enantiomer of an (11R,12S)-EET." +448820,"5-aminoimidazole ribonucleoside is a 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is a 1-ribosylimidazole, a primary amino compound, a ribonucleoside and an aminoimidazole. It is a conjugate base of a 5-aminoimidazol-3-ium ribonucleoside." +40469870,"Carnosate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of carnosic acid. The major species at pH 7.3. It is an abietane diterpenoid, a carbotricyclic compound and a monocarboxylic acid anion. It is a conjugate base of a carnosic acid." +91845934,Beta-L-Fucp-(1->4)-alpha-D-Galp is a beta-L-Fucp-(1->4)-D-Galp in which the galactopyranose moiety has alpha- configuration at the anomeric centre. It derives from an alpha-D-galactose. +6941,2-iodobenzoic acid is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is an iodobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-iodobenzoate. +39912,Dexibuprofen is an ibuprofen. It has a role as a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It is an enantiomer of a levibuprofen. +91828201,"(2E)-1,4-dimethoxybut-2-en-1-yl acetate is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has a role as a metabolite. It is an acetate ester, an ether and an olefinic compound." +17517,"Isoprocarb is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 2-isopropylphenol." +117990534,"15-deoxy-Delta(12,14)-prostaglandin J3 is a prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J3(1-)." +46878424,Sphingosine(1+) is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has a role as a human metabolite. It is a conjugate acid of a sphingosine. It is an enantiomer of a L-erythro-sphingosine(1+). +10144,"Liriodenine is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antifungal agent. It is a cyclic ketone, an oxacycle, an organic heteropentacyclic compound, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine." +102514996,"Castasterone 23-O-alpha-D-glucoside is a brassinosteroid that is castasterone carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid, a brassinosteroid, a steroid saponin and an alpha-D-glucoside. It derives from a castasterone." +50900510,"(-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde18,20-methyl acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid." +56668247,Poricoic acid C is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid and a tricyclic triterpenoid. +86289878,Glas#18 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#18 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#18. +44559222,"Eriodictoyl-7-O-sophoroside is a a disaccharide derivative consisting of eriodictyol beta-D-glucoside having a beta-D-glucosyl residue attached at the 2-position. Isolated from the aerial parts of Globularia alypum, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 3'-hydroxyflavanones, a flavanone glycoside and a disaccharide derivative. It derives from an eriodictyol." +70698358,"(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-)." +5282222,"2-cis,4-trans-xanthoxin is an apo carotenoid sesquiterpenoid and an enal. It has a role as a plant growth retardant and a plant metabolite." +165284,"13,14-dihydro-15-oxoprostaglandin E1 is a prostaglandin E obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin E1. It has a role as a human xenobiotic metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 13,14-dihydro-15-oxoprostaglandin E1(1-)." +5878,"Oxandrolone is a 3-oxo steroid, an oxa-steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It has a role as an androgen and an anabolic agent." +5459845,Galactarate(2-) is a dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid dianion. It is a conjugate base of a galactarate(1-). +11482553,"Globosumone B is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (4S)-1,4-dihydroxypentan-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a metabolite, a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid." +51351720,(E)-2-methylgeranyl diphosphate is an alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl. It derives from a geraniol. It is a conjugate acid of an (E)-2-methylgeranyl diphosphate(3-). +46913217,"Isatinone A is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methoxy(phenyl)methylidene group at position 3 (the 3E stereoisomer). Isolated from Isatis costata, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, a member of indolones and an enol ether." +70678549,Adenosylcobinamide phosphate is an O-phosphocorrinoid that is cobinamide phosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is an O-phosphocorrinoid and a member of adenosines. It derives from a cobinamide. It is a conjugate acid of an adenosylcobinamide phosphate(1-). +25108108,"Chaetoviridin E is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, an enone, an organic heterotricyclic compound, a gamma-lactone and an organochlorine compound." +15325,"2,4-dinitro-1-thiocyanatobenzene is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound." +132274113,"N-(docosanoyl)-1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine is a glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has a role as a human xenobiotic metabolite. It is a glycosylceramide, a galactolipid and a cerebroside. It derives from a docosanoic acid." +91862224,"Beta-D-GlcpNAc-(1->6)-D-GalpNAc3S is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc." +10313079,Trimethylamine hydrochloride is a hydrochloride salt formed by reaction of equimolar amounts of trimethylamine and hydrogen chloride. It contains a trimethylammonium. +91666365,Heparosan L-iduronic acid is a heparan composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a L-idopyranuronic acid. It is a tautomer of a heparosan L-iduronic acid zwitterion. +20846128,(S)-3-hydroxy-3-methyl-2-oxopentanoate is the (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoate. +13993178,"Crispolide is an organic heterotricyclic compound that is a hydroperoxysesquiterpene lactone with a modified germacrane skeleton, isolated from the aerial parts of Tanacetum vulgare. It has a role as a metabolite. It is a hydroperoxide, a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and a secondary alcohol." +31423,"Pyrene is an ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. It has a role as a fluorescent probe." +71306322,"Morellin is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, a polycyclic cage, a member of phenols, a cyclic ether, a cyclic ketone and an aldehyde." +7071,"3,3'-diaminobenzidine is a member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has a role as a histological dye. It is a member of biphenyls and a substituted aniline." +54564736,Tyramine phosphate is an aryl phosphate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a phospho group. It derives from a tyramine. +6857565,Alpha-D-GalpA-(1->4)-alpha-D-GalpA is a alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-). +146575,"2-(acetoxyamino)-3-methylimidazo[4,5-f]quinoline is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has a role as a rat metabolite, a human xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoline and a N-acetoxyarylamine." +101689468,"(13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. It has a role as a human metabolite. It is a conjugate acid of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate." +817368,"4-iodo-6-phenylpyrimidine is a member of the class of pyrimidines carrying iodo and phenyl substituents at positions 4 and 6 respectively. It has a role as a macrophage migration inhibitory factor inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrimidines, a biaryl and an organoiodine compound." +5991,"17alpha-ethynylestradiol is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol." +5971,"Allyl isothiocyanate is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152℃, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent." +7284,"2-methylbutanal is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal." +12446,"3,5-diethoxycarbonyl-1,4-dihydrocollidine is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by ethoxycarbonyl groups at positions 3 and 5. It has a role as a hepatic steatosis inducing agent. It is a dihydropyridine and an ethyl ester." +5461007,"Mycomycin is a straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid, an acetylenic fatty acid, an allenic fatty acid and a terminal acetylenic compound." +49867455,(4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide is a nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. It derives from a NADH. +50986162,UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) is a UDP-4-dehydro-6-deoxy-D-glucose obtained by deprotonation of the phosphate OH groups of UDP-4-dehydro-6-deoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-4-dehydro-6-deoxy-alpha-D-glucose. +148856,"3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone is a dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin. It is a conjugate acid of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-)." +14767563,"Quinol sulfate(1-) is an organosulfonate oxoanion that is the conjugate base of quinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a marine xenobiotic metabolite. It is a conjugate base of a quinol sulfate." +53239730,Beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has a role as a carbohydrate allergen. +71581150,"(R)-3-hydroxypalmitoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypalmitic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxypalmitic acid. It is a conjugate acid of a (R)-3-hydroxypalmitoyl-CoA(4-)." +91666378,"CDP-1,2-diarachidonoyl-sn-glycerol is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as arachidonoyl. It is a CDP-diacylglycerol and an arachidonic acid. It is a conjugate acid of a CDP-1,2-diarachidonoyl-sn-glycerol(2-)." +135911941,Sarcinapterin(4-) is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base of a sarcinapterin. +34210,4-acetylaminofluorene is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 9H-fluoren-4-yl group. It has a role as a mitogen. It is a member of acetamides and a member of fluorenes. +8617,"Indole-3-butyric acid is a indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has a role as a plant hormone, a plant metabolite and an auxin. It derives from a butyric acid. It is a conjugate acid of an indole-3-butyrate." +86289703,Ascr#32 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (17R)-17-hydroxystearic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-17-hydroxyoctadecanoic acid. It is a conjugate acid of an ascr#32(1-). +91666384,"CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-)." +129657,"1-myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:0, a tetradecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine." +25245331,All-trans-octaprenyl diphosphate(2-) is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3 It is a conjugate base of an all-trans-octaprenyl diphosphate. +21575471,"20-epi-isoiguesterinol is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol." +11201309,"Leucosesterlactone is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, an organic heterotricyclic compound, a terpene ketone, a terpene lactone, a butenolide, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +493319,"(+)-taxifolin 3-O-beta-D-xylopyranoside is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative and a tetrahydroxyflavanone. It derives from a (+)-taxifolin and a beta-D-xylose." +25043,"4-chloro-7-nitrobenzofurazan is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group. It has a role as a fluorescent probe, a fluorochrome, an EC 3.6.1.3 (adenosinetriphosphatase) inhibitor and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a benzoxadiazole, a C-nitro compound and an organochlorine compound." +71728452,D-glucosaminic acid 6-phosphate is a carbohydrate phosphate that is the 6-O-phospho derivative of 2-amino-2-deoxy-D-gluconic acid. It is a gluconic acid derivative and a carbohydrate phosphate. It derives from a 2-amino-2-deoxy-D-gluconic acid. It is a conjugate acid of a D-glucosaminic acid 6-phosphate(2-). +46173227,Alpha-L-galactose 1-phosphate(2-) is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-L-galactose 1-phosphate. It is an enantiomer of an alpha-D-galactose 1-phosphate(2-). +5312508,"All-cis-octadeca-6,9,12,15-tetraenoic acid is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has a role as a plant metabolite, a Daphnia galeata metabolite and a mouse metabolite. It is an omega-3 fatty acid, a long-chain fatty acid and an octadecatetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoate." +46926194,"2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-)." +51351659,"DTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-galactose." +36431,"Buspirone hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has a role as an anxiolytic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a sedative and a serotonergic agonist. It contains a buspirone(1+)." +11966108,"3-oxopristanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA and a 3-oxopristanic acid. It is a conjugate acid of a 3-oxopristanoyl-CoA(4-)." +3083546,"Flufenpyr-ethyl is an ethyl ester resulting from the formal condesnation of the carboxy group of flufenpyr with ethanol. It is used as a contact herbicide for the control of broad-leaved weeds. It acts as a protoporphyrinogen oxidase inhibitor, causing protoporphyrins to accumulate, damaging the membrane structure and cellular function. No longer approved for use in the European Union. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an ethyl ester, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes. It derives from a flufenpyr." +5461067,Trans-vaccenate(1-) is a vaccenate(1-) having a trans- double bond. It has a role as a human metabolite. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a trans-vaccenic acid. +86289610,Vitexin 2''-O-beta-L-rhamnoside(1-) is a flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a vitexin 2''-O-beta-L-rhamnoside. +156419,"Cinacalcet is a secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has a role as a calcimimetic and a P450 inhibitor. It is a member of naphthalenes, a secondary amino compound and a member of (trifluoromethyl)benzenes." +4541001,Rhodamine 123(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye. +312,"Chloride is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride." +18605,Tetradecyl tetradecanoate is a tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has a role as an algal metabolite. It is a wax ester and a tetradecanoate ester. It derives from a tetradecan-1-ol. +134716590,"N(1),N(3)-bis[2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2." +53477611,"IlePsi(CH2CH2)Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus." +65808,"Dexverapamil is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil exhibits lower calcium antagonistic activity and toxicity than racemic verapamil. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It is a conjugate base of a dexverapamil(1+). It is an enantiomer of a (S)-verapamil." +1727,"4-aminopyridine is an aromatic amine that is pyridine bearing a single amino substituent at position 4. An orphan drug in the US, it is used to improve walking in adults with multiple sclerosis. It has a role as an avicide, a potassium channel blocker and an orphan drug. It is an aromatic amine and an aminopyridine." +56927850,CMP-pseudaminic acid is a CMP-sugar having pseudaminic acid as the sugar component. It derives from a pseudaminic acid. It is a conjugate acid of a CMP-pseudaminate. +70697861,"Emarginatine F is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits strong cytotoxicity against human epidermoid carcinoma of the nasopharynx (KB), ileocecal adenocarcinoma (HCT-8), melanoma (RPMI-7951) and medulloblastoma (TE-671) tumor cells, and against murine leukemia (P-388). It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a member of methylpyridines, a pyridine alkaloid, a pyridone and a sesquiterpene alkaloid. It derives from an evonine." +93939457,"(1R,5S)-benzobicyclon is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon." +21120349,2-galloyl-D-glucose is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of gallic acid with the 2-hydroxy group of D-glucose. It has a role as a Camellia sinensis metabolite. It derives from an aldehydo-D-glucose and a gallic acid. +442753,"Knipholone is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug, a leukotriene antagonist, an antioxidant and an antineoplastic agent. It is a polyphenol, a methyl ketone, a member of methoxybenzenes, an aromatic ketone, a member of resorcinols and a dihydroxyanthraquinone." +322636,"HBOA is a benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively. It has a role as an allelochemical and a plant metabolite. It is a benzoxazine, a lactam and a lactol." +67574,"5-amino-2-chlorobenzotrifluoride is a monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has a role as an epitope. It is a chloroaniline, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes." +16736468,"Alvaradoin F is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes, an acetate ester and a polyphenol." +6857572,Dithionite(1-) is a sulfur oxoanion. It is a conjugate base of a dithionous acid. It is a conjugate acid of a dithionite(2-). +7063581,3-(methylaminomethyl)indole(1+) is an organic cation obtained by protonation of the secondary amino function of 3-(methylaminomethyl)indole; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. +91825666,"(6Z,9Z,11E)-octadecatrienoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,11E)-octadecatrienoic acid. It is a conjugate acid of a (6Z,9Z,11E)-octadecatrienoyl-CoA(4-)." +9548567,Taurolithocholate is a cholanic acid conjugate anion. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid. +5280835,"6-methoxy-2-octaprenyl-1,4-benzoquinone is a polyprenylbenzoquinone that is 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones. It is a polyprenylbenzoquinone and a member of 1,4-benzoquinones." +11049,"2',4',5',7'-tetrabromofluorescein is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'. It is a xanthene dye, an organobromine compound and a monocarboxylic acid. It is a conjugate acid of a 2',4',5',7'-tetrabromofluorescein(2-)." +128859,3-oxooctanoic acid is a derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid. It derives from an octanoic acid. +446620,"N-(indole-3-acetyl)-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-)." +16019958,"[1-(5-phosphoribosyl)imidazol-4-yl]acetic acid is a N-glycosyl compound, a ribose monophosphate, a member of imidazoles and a monocarboxylic acid. It is a conjugate acid of a [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-)." +199528,"5-hydroxy-D-tryptophan is the D-enantiomer of 5-hydroxytryptophan. It is a 5-hydroxytryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 5-hydroxy-L-tryptophan." +8048,Ethyl decanoate is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester. +65196,Sulforhodamine G is an organic sodium salt and a xanthene dye. It has a role as a fluorochrome. It contains a sulforhodamine G anion. +13962928,"1-O-feruloyl-beta-D-glucose is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a cinnamate ester, a member of phenols and an aromatic ether. It derives from a ferulic acid." +49792002,UDP-L-rhamnose(2-) is a UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3. It is a conjugate base of an UDP-L-rhamnose. +5281553,"(E)-beta-ocimene is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has a role as a plant metabolite." +71627296,"1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate." +135854812,"2-benzyl-4-hydroxymethylene-5-oxazolone is a 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively. It is a member of 1,3-oxazoles and a gamma-lactone. It is a conjugate acid of a 2-benzyl-4-oxidomethylene-5-oxazolone(1-)." +6597,"Dichloroacetic acid is an organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. It has a role as an astringent and a marine metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a dichloroacetate." +188960,Alpha-D-glucosamine 1-phosphate is a glucosamine phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 1-phosphate(1-). +5460802,Tyrosinyl radical cation is an alpha-amino-acid radical cation. It derives from a tyrosine. It is a conjugate acid of a tyrosinyl radical. +5287547,6-methylpurine is purine bearing a methyl substituent at position 6. It has a role as an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. +5460810,D-tyrosinyl radical cation is a tyrosinyl radical cation. It derives from a D-tyrosine. It is a conjugate acid of a D-tyrosinyl radical. It is an enantiomer of a L-tyrosinyl radical cation. +5743,"Dexamethasone is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane." +66535,"3'-CMP is a cytidine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a cytidine 3'-phosphate and a pyrimidine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-CMP(2-)." +5352062,"Romidepsin is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a cyclodepsipeptide, an organic disulfide and a heterocyclic antibiotic." +139600854,"1-O-{4-O-[3-(4-chlorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-chlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +2893,"Cyclandelate is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It derives from a mandelic acid and a 3,3,5-trimethylcyclohexanol." +5460910,"L-isoleucinium is the L-enantiomer of isoleucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-isoleucine. It is an enantiomer of a D-isoleucinium." +86289166,"(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid." +118796900,"HepMer_dp09_0001 is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide and an oligosaccharide sulfate." +44229080,"6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-) is an organophosphate oxoanion that is a trianion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 6-phospho-2-dehydro-3-deoxy-D-galactonic acid." +183145,Dioxidophosphate(1-) is a monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone. It is a monovalent inorganic anion and a phosphorus oxoanion. It is a conjugate base of a hydroxyphosphanone. +134814705,Gibberellin A3 norketone is a gibberellin norketone in which the =O of the keto function in gibberellin A3 is replaced by a =CH2 methylidene group. It derives from a gibberellin A3. +161709,"Benzene-1,4-disulfonic acid is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at position 1 and 4 respectively." +34458,"Canadine is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is a berberine alkaloid, an organic heteropentacyclic compound, an aromatic ether and an oxacycle." +53357350,"6alpha-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, an olefinic compound and a secondary alcohol." +70678802,"Fumigaclavine A is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an acetate ester and an ergot alkaloid. It is a conjugate base of a fumigaclavine A(1+). It derives from a hydride of an ergoline." +70679142,N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +91691738,"Delta-terpineol acetate is a p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid, an acetate ester, an alicyclic compound and an olefinic compound." +97867,"2-phenyl-1,2-propanediol is a glycol that is cumene carrying two hydroxy substituents at positions 1 and 2 It is a glycol and a member of benzenes. It derives from a hydride of a cumene." +488360,"(S)-tosufloxacin is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (S)-enantiomer of tosufloxacin. It is a conjugate base of a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin." +70679043,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope. +56927737,"O-benzoylecgonine 5-carboxypentyl ester is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has a role as a hapten. It is an azabicycloalkane, a monocarboxylic acid and a benzoate ester. It derives from an ecgonine." +70678732,Ins-1-P-Cer(t18:0/24:0)(1-) is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/24:0). +71768131,1-(beta-D-galactosyl)-N-behenoylsphingosine is a D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is docosananoyl and the D-galactosyl component has beta anomeric configuration. It has a role as a mouse metabolite. It derives from a docosanoic acid. +10228095,"Glycitein 7-(6-O-acetyl-beta-D-glucoside) is a glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has a role as a plant metabolite. It is an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a glycitin." +90658045,3''-O-acetyl-ADP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-). +57339218,"Mygalin is a member of the class of benzamides obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid. It has a role as an antibacterial agent. It is a member of benzamides and a member of hydroquinones. It derives from a spermidine and a 2,5-dihydroxybenzoic acid." +104920,"Vanoxerine dihydrochloride is a hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It contains a vanoxerine(2+)." +937,"Nicotinate is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid." +5322076,"5,7,2'-trihydroxy-6-methoxyflavone is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a flavone." +91825623,Epivancomycin(1+) is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3. +52921643,L-adenosylselenomethionine zwitterion is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a L-adenosylselenomethionine. +90659295,"(5Z)-3-oxotetradecenoyl-CoA(4-) is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (5Z)-3-oxotetradecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-3-oxotetradecenoyl-CoA." +20401,"5-methoxyindole-2-carboxylic acid is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has a role as a plant metabolite, a hypoglycemic agent and an EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor. It is an indolecarboxylic acid and an aromatic ether." +5281626,"Bellidin is a member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a mutagen, an antioxidant and a radical scavenger. It is a member of xanthones and a tetrol. It derives from a xanthone." +14475217,"Hydroxy torasemide is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a N-sulfonylurea, an aminopyridine, a secondary amino compound and an aromatic primary alcohol. It derives from a torasemide." +5281762,"5-[(E)-caffeoyl]shikimic acid is a carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, a member of catechols and a carboxylic ester. It derives from a shikimic acid and a trans-caffeic acid. It is a conjugate acid of a 5-[(E)-caffeoyl]shikimate." +444707,"1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione is an organic heterotricyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide. It has a role as an epitope. It is an organochlorine compound, an organic heterotricyclic compound and a bridged compound. It derives from a succinimide." +15983959,"2-trans,6-trans-farnesyl diphosphate(3-) is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans-farnesyl diphosphate." +13942922,"Nocardicin G is a monobactam obtained by formal condensation of the carboxy group of (2R)-amino(4-hydroxyphenyl)acetic acid with the amino group of (2R)-[(3S)-3-amino-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid It has a role as a bacterial metabolite. It is a monobactam, a polyphenol, an oxo monocarboxylic acid and a secondary amino compound. It is a tautomer of a nocardicin G zwitterion." +12209,2-methylbutyl acetate is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-methylbutan-1-ol. +72193649,"7-O-[6-(6-methoxycaffeoyl)glucosyl]isovitexin is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-(6-methoxycaffeoyl)glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone and a glycosyloxyflavone. It derives from an isovitexin and a trans-caffeic acid." +75942,"10-methylundecanoic acid is a methyl-branched fatty acid that is undecanoic acid substituted by a methyl group at position 10. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid." +136226466,"L-enduracididine is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+)." +53472153,"PF-4800567 is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes." +10405210,"F390B is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a diester, a member of xanthones, a member of phenols, an acetate ester and a methyl ester." +100094,"Glu-Trp is a dipeptide composed of L-glutamic acid and L-tryptophan joined by a peptide linkage. It has a role as a metabolite, an immunomodulator, an angiogenesis modulating agent and an antineoplastic agent. It derives from a L-glutamic acid and a L-tryptophan." +6971043,L-xylonic acid is a xylonic acid. It is a conjugate acid of a L-xylonate. It is an enantiomer of a D-xylonic acid. +136041716,Streptothricin D(5+) is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D. +71494,"1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium is a member of the class of phenothiazines that is 10H-phenothiazine which is substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)propanoyl group at position 10. It is a member of phenothiazines, a tertiary carboxamide and a quaternary ammonium ion." +10417280,N-hexacosanoylphytosphingosine is a phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine. +15349,Ethyl phenylglyoxylate is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a phenylglyoxylic acid. +23318480,"3-(all-trans-polyprenyl)benzene-1,2-diol is any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group." +5460343,N-methyl-L-glutamate(1-) is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-methyl-L-glutamic acid. +136165273,"5,10-methenyltetrahydrofolate polyglutamate macromolecule is an ionic macromolecule consisting of (6R)-5,10-methenyltetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methenyltetrahydrofolate." +44472447,(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid is the carbohydrate acid derivative that is the allyl glycoside of 7-O-methyl-Kdo. It is a carbohydrate acid derivative and a glycoside. It is a conjugate acid of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate. +63107,"2,4,4',6-tetrachlorobiphenyl is a tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes." +9963,3-trifluoromethylbenzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes. +10568747,"(6E,8Z,10E,12S,14Z)-12-hydroxy-5-oxoicosatetraenoic acid is an icosanoid that is (6E,8Z,10E,14Z)-icosatetraenoic acid substituted at positions 5 and 12 by oxo and hydroxy groups respectively. It has a role as a human blood serum metabolite. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid." +29073,"Beta-chamigrene is a carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is a sesquiterpene and a carbobicyclic compound." +437,"4-oxo-4-(pyridin-3-yl)butanoic acid is a monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. It is a member of pyridines, a monocarboxylic acid and an aromatic ketone. It derives from a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate." +46906044,"Alpha-N-acetyllysine-N(6),N(6)-dimethyladenosine 5'-phosphomorpholidate is a phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino. It is a phosphorodiamidate ester and a member of adenosines." +15553,"Clopyralid is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has a role as a herbicide. It is a member of pyridines and an organochlorine pesticide. It derives from a picolinic acid." +3647,"Hydroflumethiazide is a benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a thiazide." +10468,Pentacosanoic acid is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate. +135445696,8-(4-chlorophenylthio)-cGMP.Na is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has a role as a protein kinase agonist. It contains an 8-(4-chlorophenylthio)-cGMP(1-). +5280451,"Maleamic acid is a dicarboxylic acid monoamide of maleamic acid. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It is a dicarboxylic acid monoamide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a maleic acid. It is a conjugate acid of a maleamate." +24812732,"Bedaquiline fumarate is a fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It contains a bedaquiline(2+)." +73447,"Uvaretin is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones." +4829,"Pioglitazone is a member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and a xenobiotic. It is a member of thiazolidinediones, an aromatic ether and a member of pyridines." +72193716,Nonanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a nonanoyl-CoA. +86289361,Luteolin 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucoside. +86289223,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and lgtB mutant of the core oligosaccharide of Neisseria meningitidis." +535,1-aminocyclopropanecarboxylic acid is a non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. It has a role as a plant metabolite and a member of ethylene releasers. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a cyclopropanecarboxylic acid. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid zwitterion. +30103,MgADP is a magnesium salt composed of Mg(2+) and ADP(2-) ions in a 1:1 ratio. Magnesium-ADP is a potassium channel activator. It has a role as a potassium channel opener. It contains an ADP(2-). It is a conjugate acid of a MgADP(1-). +67413,"Propamidine isethionate is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a guanidinium salt and an organosulfonate salt. It contains a propamidine(2+)." +46173181,L-dopachromate is conjugate base of L-dopachrome. It has a role as a human metabolite. It is a conjugate base of a L-dopachrome. +90658683,"Protoviolaceinate is a monocarboxylic acid anion that is the conjugate base of protoviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It is a conjugate base of a protoviolaceinic acid." +129626755,"17alpha-hydroxy-C21-steroid is any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is a C21-steroid and a 17alpha-hydroxy steroid." +637939,"1-cyclohexenol is this compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol." +10347061,"Ochrocarpinone A is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a peroxol, a bridged compound, a cyclic ether, an organic heterotricyclic compound, a beta-diketone, an enone, an aromatic ketone and a beta-triketone." +9351,Hydralazine hydrochloride is the hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It contains a hydralazine. +71668263,3-dehydro-D-glucose-6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-dehydro-D-glucose-6-phosphate. It is a conjugate base of a 3-dehydro-D-glucose-6-phosphate. +91850069,Beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-alpha-D-GalpNAc is an amino trisaccharide consisting of beta-lactose and 2-acetamido-2-deoxy-alpha-D-galactopyranose joined by a (1->6) glycosidic bond. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose. +10603,"Haematoxylin is an organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. It has a role as a plant metabolite and a histological dye. It is an organic heterotetracyclic compound, a polyphenol, a tertiary alcohol and an oxacycle." +76845,5-aminofluorescein is a primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. It derives from a fluorescein. +53477580,"Arformoterol fumarate is a fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol fumarate." +5366509,"2,2'-dioxospirilloxanthin is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone." +77222,Perfluoroundecanoic acid is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from an undecanoic acid. +6419707,All-trans-retinoate is a retinoate that is the conjugate base of all-trans-retinoic acid. It has a role as a human metabolite. It is a conjugate base of an all-trans-retinoic acid. +70679118,"20,22-dihydrodigoxin is a cardanolide glycoside that is the 20,22-dihydro derivative of digoxin. It has a role as a metabolite. It derives from a digoxin." +71768093,"D(CG)12 is a 24-residue single-stranded DNA oligonucleotide consisting of an alternating sequence of deoxycytidine and deoxyguanosine residues, all connected by 3'->5' phosphodiester linkages. It forms one strand of the double-stranded DNA oligonucleotide [d(C-G).d(C-G)]12 [synonym d(CG/GC)12]." +5281160,"14-dihydroxycornestin is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has a role as a metabolite and a herbicide. It is a cyclic dicarboxylic anhydride, an organic heterobicyclic compound and a secondary alpha-hydroxy ketone." +46878380,DTDP-4-dehydro-6-deoxy-L-mannose(2-) is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-L-mannose. +3656,"4-hydroxytolbutamide is a urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas and a member of benzyl alcohols." +656944,Beta-D-Galp-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of beta-D-Galp joined by a (1->4) glycosidic bond to 2-acetamido-2-deoxy-alpha-D-glucopranose. It is a member of acetamides and an amino disaccharide. +5280932,"Precorrin-5 is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-5(8-) and a precorrin-5(7-)." +4381935,"N-succinimidyl N-methylcarbamate is a member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide." +9543022,3-hydroxypimeloyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA and an omega-carboxyacyl-CoA. It derives from a pimeloyl-CoA. It is a conjugate acid of a 3-hydroxypimeloyl-CoA(5-). +5504,"Tolazoline is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent." +50990909,S-malonyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with one of the carboxy groups of malonic acid. It derives from a malonic acid. +77134721,"(7Z)-hexadecenoate is a hexadecenoate that is the conjugate base of (7Z)-hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (Z)-hexadec-7-enoic acid." +70698053,"4alpha-hydroxypinoresinol is a lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a furofuran, a lignan and a member of guaiacols. It derives from a pinoresinol." +129626812,Allodeoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allodeoxycholoyl-CoA. +439716,2-oxosuccinamic acid is a dicarboxylic acid monoamide that is succinamic acid substituted by an oxo group at position 2. It is an oxo carboxylic acid and a dicarboxylic acid monoamide. It derives from a succinamic acid. It is a conjugate acid of a 2-oxosuccinamate. +16680370,"20-hydroxytubocapsanolide A is a withanolide that is the 20-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 20-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A." +50901030,"Ipomotaoside C is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas, It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid." +334044,16-hydroxyphorbol 13-decanoate 12-palmitate is a phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is a phorbol ester and a tertiary alpha-hydroxy ketone. +86289292,"2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-) is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside." +3474584,Lithium acetate is an acetate salt comprising equal numbers of acetate and lithium ions. It is an organic lithium salt and an acetate salt. It contains an acetate. +440474,"5-pyridoxic acid is a pyridinemonocarboxylic acid that is pyridine-3-carboxylic acid substituted by a hydroxy group at position 5, hydroxy methyl group at position 4 and a methyl group at position 6. It has a role as a human urinary metabolite. It is a monohydroxypyridine, a hydroxymethylpyridine, a member of methylpyridines and a pyridinemonocarboxylic acid. It derives from a nicotinic acid. It is a conjugate acid of a 5-pyridoxate." +440058,"CDP-3,6-dideoxy-D-glucose is a CDP-sugar having 3,6-dideoxy-D-glucose as the sugar component. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-3,6-dideoxy-D-glucose(2-)." +70680384,"3-hydroxyicosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyicosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyicosanoyl-CoA." +11038270,"3alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 5beta-hydroxy steroid, a cyclic ether, an ergostanoid, a primary alcohol, a secondary alcohol and a withanolide." +441440,Beta-alanine betaine is a beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has a role as a plant metabolite. It is an amino-acid betaine and a beta-alanine derivative. +9919918,Alpha-maltoheptaose is a maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. +91462,Nornicotine is a pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has a role as a metabolite and a nicotinic acetylcholine receptor agonist. It is a pyridine alkaloid and a pyrrolidine alkaloid. It derives from a hydride of a nicotine. +135494223,"Hydrazinocurcumin is a pyrazole obtained by cyclocodensation of the two carbonyl groups of curcumin with hydrazine. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrazoles, a polyphenol, an aromatic ether and an olefinic compound. It derives from a curcumin." +86289231,(3S)-3-hydroxy-L-lysine is a L-lysine derivative that is L-lysine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-lysine(1+). +440750,3-(6-hydroxyindol-3-yl)lactic acid is 2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(6-hydroxyindol-3-yl)lactate. +9800,"Metofenazate is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenothiazines." +16132265,"Corticotropin is a polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency. It has a role as a diagnostic agent. It is a polypeptide, a peptide hormone and a biomacromolecule." +71464515,"Carbamoyl adenylate(1-) is an organophosphate oxoanion that is the conjugate base of carbamoyl adenylate, obtained by deprotonation of the phosphate group. It is a conjugate base of a carbamoyl adenylate." +70788987,"Alpha-Neup5,9Ac2-(2->6)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +102502421,"Beta-hexaprene is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a polyene and a triterpene. It derives from a trans-beta-farnesene." +7112,"Biphenyl-4,4'-diol is a member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It derives from a hydride of a biphenyl." +28125547,Threo-3-methyl-L-aspartate(1-) is conjugate base of threo-3-methyl-L-aspartic acid. It is a conjugate base of a threo-3-methyl-L-aspartic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(2-). +24417,S-methylcysteine is a cysteine derivative that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has a role as a human urinary metabolite and a plant metabolite. It is a tautomer of a S-methylcysteine zwitterion. +5481228,"Allolicoisoflavone A is a hydroxyisoflavone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a prenyl group at position 5. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite." +70679255,"Heparan sulfate N-acetyl-alpha-D-glucosaminide polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate N-acetyl-alpha-D-glucosaminide." +135564599,"N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine is a ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively. It is a ketoxime, a member of imidazoles, a tertiary amino compound, an aromatic ether and a member of pyridines." +122198266,"6,8-difluoro-4-methylumbelliferyl phosphate (2-) is major microspecies at pH 7.3 It derives from a coumarin. It is a conjugate base of a 6,8-difluoro-4-methylumbelliferyl phosphate." +6992105,D-ornithinium(1+) is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a D-ornithine. +50909263,"4-(1-hydroxypropyl)-2-methoxy-6-(2-methoxy-4-propylphenoxy)phenol is a member of the class of phenols that is phenol substitutedpby a methoxy group at position 2, a 1-hydroxypropyl group at position 4 and a 2-methoxy-4-propylphenoxy group at position 6 respectively. It is a phenylpropanoid, a secondary alcohol and a member of guaiacols." +14550408,Bisperfluorooctyl phosphate is a dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has a role as a xenobiotic and an environmental contaminant. It is a dialkyl phosphate and an organofluorine compound. +126456521,"5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA." +443486,"Taxa-4(20),11-dien-5alpha-yl acetate is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is a taxane diterpenoid and an acetate ester." +149096,"Levofloxacin is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase It has a role as a DNA synthesis inhibitor, an antibacterial drug and a topoisomerase IV inhibitor. It is an ofloxacin, a quinolone antibiotic and a fluoroquinolone antibiotic." +11087,2-nitrobenzoic acid is a nitrobenzoic acid carrying the nitro substituent at position 2. It derives from a benzoic acid. It is a conjugate acid of a 2-nitrobenzoate. +521535,"4-acetyl-2-methoxyphenyl acetate is an acetate ester that is phenylacetate substituted by an acetyl group at position 4 and a methoxy group at position 2 respectively. It is a member of acetophenones, a monomethoxybenzene and a member of phenyl acetates." +25242323,"LTX-109 is a tripeptide that is the 2-phenylethyl amide of L-arginyl-2,5,7-tri-tert-butyl-L-tryptophyl-L-arginine It has a role as an antimicrobial agent and a peptidomimetic. It is a tripeptide and a monocarboxylic acid amide." +161367,"Cis-trans-nepetalactone is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran." +7866,Isethionic acid is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate. +25203738,(S)-3'-hydroxy-N-methylcoclaurinium(1+) is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-3'-hydroxy-N-methylcoclaurine. +122198215,Catechol beta-D-glucuronide(1-) is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide. It has a role as a mouse metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a catechol beta-D-glucuronide. +10326614,"Pyripyropene I is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a sesquiterpenoid, a member of pyridines and a carboxylic ester." +117967467,2-hydroxyhexanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyhexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoyl-CoA(4-). +7251168,(+)-abscisate is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid. +5459862,D-erythrose 4-phosphate(2-) is an erythrose phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a D-erythrose. It is a conjugate base of a D-erythrose 4-phosphate. +60172,"Adefovir is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(1-)." +77702,"2,4-dimethylpentan-3-amine is a primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite." +24762162,"N-(15Z-tetracosenoyl)ethanolamine is a N-(long-chain-acyl)ethanolamine that is the ethanolamide of (15Z)-tetracosenoic acid. It has a role as a human metabolite. It is a N-(monounsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-(long-chain-acyl)ethanolamine. It derives from a (15Z)-tetracosenoic acid." +86290209,"8-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 8-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 8-PAHSA(1-)." +135398606,"7,8-dihydromonapterin 3-triphosphate is a pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin. It is a dihydropterin, a pterin phosphate and a member of neopterins. It derives from a D-monapterin. It is a conjugate acid of a 7,8-dihydromonapterin 3-triphosphate(4-)." +9543721,"1-palmitoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It derives from an (11Z,14Z)-icosadienoic acid and a hexadecanoic acid." +17976333,"Tricosanoate is a very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 23:0. It is a conjugate base of a tricosanoic acid." +91666441,"(2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-). It is a conjugate base of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA." +72193710,"Trans-2-decenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-decenedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-decenedioyl-CoA." +7009581,Met-Ala is a dipeptide formed from L-methionine and L-alanine residues. It has a role as a metabolite. It derives from a L-methionine and a L-alanine. It is a tautomer of a Met-Ala zwitterion. +13652998,"(R)-tosufloxacin is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (R)-enantiomer of tosufloxacin. It is a conjugate base of a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin." +13387,"N-methylpyrrolidin-2-one is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones." +146026607,"Yersiniabactin(1-) is a monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a yersiniabactin." +91846106,"Beta-L-Fucp-(1->6)-alpha-D-GlcNAc is an amino disaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. It is an amino disaccharide, a member of acetamides, a beta-L-fucoside and a glucosamine oligosaccharide. It derives from a N-acetyl-alpha-D-glucosamine." +21145040,(R)-2-hydroxyoctadecanoate is a 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid. It is a conjugate base of a (R)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (S)-2-hydroxyoctadecanoate. +6479222,Cholesteryl arachidonate is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of arachidonic acid. It has a role as an antibacterial agent and a mouse metabolite. It derives from an arachidonic acid. +91847008,Alpha-D-glucopyranosyl-(1->4)-alpha-D-galactopyranose is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucoside. +9910579,"ATTO 635-2(1+) is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation." +57614650,Sugammadex(8-) is a carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex. It is a conjugate base of a sugammadex. +444,"Bupropion is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a secondary amino compound, a member of monochlorobenzenes and an aromatic ketone." +442095,"Geissoschizoline is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17. It has a role as an antiplasmodial drug and a metabolite. It is an indole alkaloid, a primary alcohol and an organic heteropentacyclic compound." +60854,"Ziprasidone is a piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. It has a role as a psychotropic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It is a member of piperazines, an organochlorine compound, a member of indolones and a 1,2-benzisothiazole." +45480618,"(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid is an optically active mycolic acid having one hydroxy and two olefin functions at respectively positions 3, 23 and 33 of the side-chain." +121596221,1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as linoleoyl. It is a conjugate base of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol. +70678847,"(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-) is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is a conjugate base of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid." +70924,Palmityl stearate is a wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. It is a wax ester and an octadecanoate ester. It derives from a hexadecan-1-ol. +91820303,"7(S)-hydroperoxy-17(R)-hydroxydocosahexaenoic acid is a hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and a hydroperoxy fatty acid." +16744613,"Isosojagol is a member of the class of coumestans that is coumestrol with a prenyl substituent at position 10. It has a role as a plant metabolite. It is a member of coumestans, an olefinic compound, an organic heterotetracyclic compound, a delta-lactone and a polyphenol. It derives from a coumestrol." +11615528,O-cresol hydrogen sulfate is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It derives from an o-cresol. It is a conjugate acid of an o-cresol sulfate. +45,Hydroxymalonic acid is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It derives from a malonic acid. It is a conjugate acid of a hydroxymalonate(1-) and a hydroxymalonate. +86289248,1-pentadecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-pentadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-pentadecylglycerone 3-phosphate. +477436,"Siamenol is a carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya siamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbazole alkaloid and a member of phenols. It derives from a hydride of a 9H-carbazole." +5462351,Dextromethorphan hydrobromide is the hydrobromide and monohydrate of the antitussive drug dextromethorphan. It is a hydrate and a hydrobromide. It contains a dextromethorphan. +42627301,(2R)-2-methyltetradecanoyl-CoA is a (2R)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2R)-2-methyltetradecanoyl-CoA(4-). +135398650,"(6S)-5,6,7,8-tetrahydrofolic acid is a derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has a role as a cofactor. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydrofolate(2-)." +15608168,"5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid is a dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a member of hydroxybiphenyls, a carboxybiphenyl, a member of catechols, an aromatic ether and a dicarboxylic acid. It is a conjugate acid of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate." +61503,(R)-lactic acid is an optically active form of lactic acid having (R)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a (R)-lactate. It is an enantiomer of a (S)-lactic acid. +2333,"Benzbromarone is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has a role as a uricosuric drug. It is a member of 1-benzofurans and an aromatic ketone. It derives from a 2,6-dibromophenol." +86289903,Elesclomol-Cu(II) is the copper coordination entity formed from elesclomol by coordination to copper via the thiocarbonyl and hydrazino groups. It has a role as an apoptosis inducer and an antineoplastic agent. It contains an elesclomol. +3677260,"1,2,3,4-tetrahydroquinoline-2,4-dione is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a quinolone, a cyclic ketone, an aromatic ketone and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline." +101297699,"Ent-atiserene is a diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has a role as a plant metabolite. It is a diterpene, a polycyclic hydrocarbon and an olefinic compound." +56834070,"(+-)-chartaceone D is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, 6-carboxy-1-phenylhex-2-en-1-yl group at positions 6 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 8. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone." +168379,"O-isobutyryl-L-carnitine is an optically active form of O-isobutyrylcarnitine having (R)-configuration. It has a role as a human metabolite. It is an O-isobutyrylcarnitine, a methyl-branched fatty acyl-L-carnitine and a saturated fatty acyl-L-carnitine." +72193804,"(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-)." +86187,"2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxazolidines and a tertiary carboxamide." +638015,"All-trans-retinal is a retinal in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a gap junctional intercellular communication inhibitor, a human metabolite and a mouse metabolite." +46878390,"17alpha-estradiol 3-glucosiduronate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 3-glucosiduronic acid." +6419844,(2E)-2-benzylidene-3-(cyclohexylamino)indan-1-one is a 2-benzylidene-3-(cyclohexylamino)indan-1-one in which the double bond has E configuration. An inhibitor of the dual specificity phosphatase 6 (Dusp6). It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an apoptosis inducer. +135911937,"7,8-dihydromethanopterin(3-) is a carboxylic acid trianion resulting from the deprotonation of the phosphate group and both carboxy groups of 7,8-dihydromethanopterin. The major species at pH 7.3. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a 7,8-dihydromethanopterin." +129626734,2-hydroxyicosanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyicosanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyarachidic acid. It is a conjugate acid of a 2-hydroxyicosanoyl-CoA(4-). +121232670,"N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a N-acylglycine and a lipid hydroperoxide. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate." +146672231,"Butremycin is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has a role as a marine metabolite, a bacterial metabolite and an antibacterial agent. It is an azamacrocycle, an organic heteropentacyclic compound, an enone, a lactam and a polyketide. It derives from an ikarugamycin." +6437420,"5-O-mycaminosyltylonolide is a macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a 5-O-mycaminosyltylonolide(1+)." +28477,"4,6-dimethylundecane is an alkane that is undecane substituted by methyl groups at positions 4 and 6. It has a role as a human metabolite. It derives from a hydride of an undecane." +40473160,"6-oxoprostaglandin E1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin E1." +75891,N-methyl-beta-alanine is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. It is a beta-amino acid and a secondary amino compound. It derives from a beta-alanine. +86289730,"Icas#7 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,6R)-6-hydroxyhept-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#7 and a (2E,6R)-6-hydroxyhept-2-enoic acid." +5460792,D-threoninium is the D-enantiomer of threoninium. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-threonine. It is an enantiomer of a L-threoninium. +536431,1-isopropoxyacetone is a methyl ketone that is acetone substituted by an isopropoxy group at position 1. It has a role as a metabolite. It is a methyl ketone and an ether. +182378,"Clitidine is a pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms. It has a role as a toxin and a fungal metabolite. It is a pyridine nucleoside, an imine and a pyridinemonocarboxylic acid. It derives from a D-ribosylnicotinic acid." +22842041,"2-acetamidoglucal is a glycal derivative that is 1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol substituted by an acetylamino group at position 2. It has a role as a metabolite. It is a glycal derivative and a member of acetamides." +439711,"(-)-endo-fenchol is a fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a fenchane monoterpenoid and a carbobicyclic compound." +135510647,"5,10-methylenetetrahydrofolate(2-) is a tetrahydrofolate and a dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5,10-methylenetetrahydrofolic acid." +12275066,Methyl beta-D-glucopyranuronate is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has beta configuration. It derives from a beta-D-glucuronic acid. +23297480,"Phenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of phenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1,6-dicarboxylic acid." +72715793,"Narbomycin(1+) is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a narbomycin." +119058169,S-dodecanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a S-dodecanoyl-4'-phosphopantetheine(2-). +25202736,(7R)-7-(4-carboxylatobutanamido)cephalosporanate is dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid. It is a dicarboxylic acid dianion and a cephalosporin carboxylic acid anion. It is a conjugate base of a (7R)-7-(4-carboxybutanamido)cephalosporanic acid. +70680358,N-octadecanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +91854089,Nona-N-acetyl-beta-D-glucosamine is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of poly(N-acetyl-beta-D-glucosamine) (PNAG). It contains a N-acetyl-beta-D-glucosaminyl group and a [6)-beta-D-GlcpNAc-(1->] residue. +132282492,Oscr#35-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is a conjugate base of an oscr#35-CoA. +160500,"(S)-corytuberine is an aporphine alkaloid that is aporphine which is substituted by hydroxy groups at positions 1 and 11, and by methoxy groups at positions 2 and 10 (the S enantiomer). It has a role as a plant metabolite. It is an aporphine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a polyphenol and an aromatic ether." +53477640,"Alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P is a ten-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo, one N-acetylglucosamine and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate." +24588,Beryllium dichloride is a compound of beryllium (+2 oxidation state) and chloride in the ratio 1:2. It has a role as a carcinogenic agent and a genotoxin. It is a beryllium molecular entity and an inorganic chloride. +657061,"5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has a role as a matrix metalloproteinase inhibitor." +441663,"Silandrin is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol." +91398,2-naphthyl alpha-D-glucoside is an alpha-D-glucoside that is alpha-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol. +23615274,"(Z)-but-2-ene-1,2,3-tricarboxylate is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (Z)-but-2-ene-1,2,3-tricarboxylic acid." +52951633,"Hopane-6beta,11alpha,22,27-tetraol is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the 6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tetrol." +86289796,Oscr#36 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 20-hydroxyicosanoic acid (20-hydroxyarachidic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 20-hydroxyicosanoic acid. It is a conjugate acid of an oscr#36(1-). +44176424,NIR-2(2-) is an anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion. +26088037,"7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis. It has a role as an antineoplastic agent, a prostaglandin antagonist and a plant metabolite. It is a ketone and a member of guaiacols." +118987297,Tetrahexadec-9-enoyl cardiolipin is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadec-9-enoyl It has a role as a Mycoplasma genitalium metabolite. +73864,Bisphenol AF is an organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines. It has a role as a metabolite. It is an organofluorine compound and a bisphenol. It derives from a bisphenol A. +97856,"N-amidinoaspartic acid is an aspartic acid derivative comprising aspartic acid carrying an N-amidino substituent. It is an aspartic acid derivative, a member of guanidines and a dicarboxylic acid." +25245954,Precorrin-1(8-) is octaanion of precorrin-1 arising from global deprotonation of the carboxy groups. It is a conjugate base of a precorrin-1. +10247560,"(R)-iclaprim is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (S)-iclaprim." +134160279,"Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2 is a branched tetrasaccharide derivative consisting of a linear trisaccharide unit of beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside." +71296174,"7,2'-dihydroxy-4'-methoxyisoflavan-4-ylium cation is an organic cation obtained by abstraction of a hydride from position 4 of 7,2'-dihydroxy-4'-methoxyisoflavan. A reactive intermediate in the biosynthesis of medicarpin." +1549093,Cyclohexylammonium is an ammonium ion resulting from the protonation of the amino group of cyclohexylamine. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a cyclohexylamine. +5283956,"7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a 12alpha-hydroxy steroid, a dihydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate." +5235308,"Methyl red(1-) is a benzoate that is the conjugate base of methyl red, obtained by deprotonation of the carboxy group. It is a conjugate base of a methyl red." +135398749,"4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid is a pteroic acid. It derives from a 2-aminopteridin-4-ol. It is a conjugate base of a 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid and a 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid." +177063,"Biphenyl-2,2',3,3'-tetraol is a biphenyl that has four hydroxy groups attached to the benzenoid ring system (position 2,2',3 and 3'); majos species at pH 7.3 It is a member of catechols and a member of hydroxybiphenyls." +86289815,"3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid, a diketone and a carbobicyclic compound. It derives from a hydride of a hydrindane." +70698011,"Trichanolide is a limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a 2-methylbutyric acid." +53239782,"Gly-Gln-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +449245,"6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is an organic phosphonate, a C-nitro compound and a monocarboxylic acid. It derives from a hexanoic acid." +86290121,Torvanol A(1-) is an organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is a conjugate base of a torvanol A hydrogen sulfate. +70680261,"Crassifogenin C is a norlignan that is 3-deoxypentodialdo-5,4-oxirose substituted at positions 1 and 4 by 3,4-dihydroxyphenyl groups. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, an epoxide, a tertiary alcohol, a secondary alcohol, a norlignan, an aromatic ketone and a secondary alpha-hydroxy ketone." +5319879,2-oleoylglycerol is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It derives from an oleic acid. +5280936,Prostaglandin D1 is a prostaglandins D. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D1(1-). +119058137,"[6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 14." +16183,"2,6-dichlorobenzamide is a member of the class of benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has a role as a herbicide and a marine xenobiotic metabolite. It is a dichlorobenzene and a member of benzamides." +53477572,"N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide." +46886842,"Chaetochromin C is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2' and 3 (the 2R,3R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols." +135903088,"DY-652 is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-652(2-)." +139600857,"1-O-{4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +5281104,Paricalcitol is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It derives from a vitamin D2. +90473137,"Prostaglandin G1 is a member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G1(1-)." +90657349,Angiotensin I dizwitterion is a peptide zwitterion that is the dizwitterionic form of angiotensin I having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of an angiotensin I. +91828199,"35-aminobacteriohopane-31,32,33,34-tetrol is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a tetrol." +71296188,2'-oxokanamycin(4+) is a quadruply-charged organic cation arising from protonation of the four amino groups of 2'-oxokanamycin A; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 2'-oxokanamycin. +57339230,Tetrahydro-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvate. +2151,"4-aminoantipyrine is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a primary amino compound and a pyrazolone. It derives from an antipyrine." +136181833,"N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-) is trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a dicarboxylic acid dianion and an organophosphate oxoanion. It is a conjugate base of a N(5)-formyl-5,6,7,8-tetrahydromethanopterin." +5316821,"2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside is a beta-D-glucoside having hydroxytyrosol as the anomeric substituent. Isolated from Zantedeschia aethiopica and Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and a member of catechols. It derives from a hydroxytyrosol." +5280385,"Sinapine is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It derives from a trans-sinapic acid." +193493,"7alpha-hydroxy-3-oxochol-4-en-24-oic acid is a 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has a role as a human urinary metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholenoic acid and a bile acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxochol-4-en-24-oate." +44263864,Alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as an allergen. It is an amino hexasaccharide and a high-mannose oligosaccharide. +44567058,"(2S),(2''S)-8,8''-5',5''-tetrahydroxy-7,7''-3,3''-4,4''-hexamethoxy-5,5''-biflavan is a biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a methoxyflavan, a polyphenol and a ring assembly." +119269,"Kievitone is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8. It has a role as a phytoalexin, an antineoplastic agent and a metabolite. It is a conjugate acid of a kievitone-7-olate." +10198044,2-dehydro-L-gluconic acid is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidized to a keto group. It has a role as a human metabolite. It is an enantiomer of an iduronic acid. +70697906,"14,15-dihydroajugapitin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +96565,"6-azathymidine is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has a role as an antiviral agent and a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine and a nucleoside analogue. It derives from a 6-azathymine." +138911116,"Hoerhammericine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a hoerhammericine." +169671,"N(5)-hydroxy-L-ornithine is a member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is a L-ornithine derivative, a member of hydroxylamines and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-hydroxy-L-ornithine zwitterion." +5426,"2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides." +97364,Leu-Gly is a dipeptide formed from L-leucine and glycine residues. It has a role as a metabolite. It is a tautomer of a Leu-Gly zwitterion. +10546036,"6'-desmethylcandidusin B is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 3,4-dihydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an aromatic ether, a member of dibenzofurans and a polyphenol." +19592,"2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid is a monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted into the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether. It is an aromatic ether and a monocarboxylic acid." +12691392,"Ethyl phosphate(2-) is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an epitope, a phosphoantigen and a metabolite. It is a conjugate base of an ethyl hydrogen phosphate(1-)." +6738,3-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has a role as a bacterial xenobiotic metabolite. It derives from a salicylic acid. +71751402,"(6E,8Z)-5-oxooctadecadienoic acid is an octadecanoid that is (6E,8Z)-octadecadienoic acid carrying an additional oxo substituent at position 5. It has a role as a human metabolite. It is an enone, an octadecanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid." +9899628,Alpha-Asp-Ile is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from a L-aspartic acid and a L-isoleucine. +53262362,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue. +135885109,"(6S)-5,6,7,8-tetrahydropteroic acid is a pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydropteroate." +86583508,Mitomycin A(1-) is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin A. +99456,"Pyridine-2,5-diol is a dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite." +11226716,"SB 224289 hydrochloride is a hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a prodrug and a serotonergic antagonist. It contains a SB 224289(1+)." +441742,"Karakoline is an organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively. It has a role as a phytotoxin. It is a tertiary amino compound, a tertiary alcohol, a secondary alcohol, an alkaloid, an organonitrogen heterocyclic compound and a bridged compound. It derives from a hydride of an aconitane." +10311918,"CTPB is a benzamide obtained by formal condensation of the carboxy group of 2-ethoxy-6-pentadecylbenzoic acid with one of the amino groups of 4-chloro-3-(trifluoromethyl)aniline. It has a role as a histone acetyltransferase activator. It is a member of benzamides, an aromatic ether, a member of monochlorobenzenes and an organofluorine compound." +442160,"Alangimarine is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 3 and 12 respectively. It has a role as a plant metabolite. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an aromatic ether, a member of phenols, an olefinic compound and an isoquinoline alkaloid." +5283130,"12-epi-leukotriene B4 is a leukotriene that is the 12S-isomer of leukotriene B4. It has a role as a metabolite. It is a dihydroxy monocarboxylic acid, a hydroxy fatty acid, a leukotriene, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid." +135911928,"2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone is a 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ribitol phosphate. It is a conjugate acid of a 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)." +86289874,"(3R)-3,22-dihydroxytricosanoic acid is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, a very long-chain fatty acid, an omega-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid." +439791,N-methylputrescine is an N-monosubstituted putrescine where the N-substituent is methyl. It has a role as a mouse metabolite. It is a conjugate base of a N-methylputrescinium(2+). +14605572,1alpha-methyl-gibberellin A4 is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1alpha (4alpha using gibbane skeletal numbering). +14328,Acetoveratrone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is a member of acetophenones and a dimethoxybenzene. +14467538,"28-deoxonimbolide is a limonoid isolated from Azadirachta indica. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid and a methyl ester." +74745,Tetrapropylammonium bromide is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium. +8374,2-chlorobenzoic acid is a monochlorobenzoic acid having the chloro group at the 2-position. It has a role as a plant hormone and a plant metabolite. It is a monochlorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-chlorobenzoate. +22275672,"5-hydroxyhexanoate is an (omega-1)-hydroxy fatty acid that is the conjugate base of 5-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a medium-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 5-hydroxyhexanoic acid." +139600847,"6-deoxy-alpha-L-Talp2,4Ac23Me-(1->3)-beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside." +41635,"(R)-4'-phosphopantothenic acid is an amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-pantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(1-)." +5336,"Sulfapyridine is a sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyridines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide." +3092268,"2-chloro-N-(2-nitrophenyl)-5-(1-piperidinylsulfonyl)benzamide is a member of the class of benzamides that is N-(2-nitrophenyl)benzamide substituted by a chloro group at position 2 and a piperidin-1-ylsulfonyl group at position 5. It is a member of benzamides, a C-nitro compound, a sulfonamide, a member of piperidines and a member of monochlorobenzenes." +146170778,"Crambescidin 401 is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe. It has a role as a marine metabolite. It is an organic heteropentacyclic compound, a spiro compound, a monocarboxylic acid, an alkaloid and a member of guanidines." +94196,5-hydroxyuridine is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is a member of uridines and an organic hydroxy compound. +11267350,Cyclo(L-tyrosyl-L-tyrosyl) is a cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis. It has a role as a metabolite. +86289532,1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-octadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine. +114523,1-ethoxy-1-pentoxyethane is a dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has a role as a metabolite. +146170901,1-(10Z-heptadecenoyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 35:3 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 35:3 zwitterion. +86290213,"1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin is a 2-monolysocardiolipinin which the remaining phosphatidyl acyl groups at positions 1 and 1' are specified as linoleoyl while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-)." +24779463,1-heptadecanoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 17:0 in which the acyl group at position 1 is 1-heptadecanoyl and the hydroxy group at position 2 is unsubstituted. It derives from a heptadecanoic acid. +24896932,"6beta,16beta-diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid." +5962,"L-lysine is an L-alpha-amino acid; the L-isomer of lysine. It has a role as a micronutrient, a nutraceutical, an anticonvulsant, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a lysine and a L-alpha-amino acid. It is a conjugate base of a L-lysinium(1+). It is a conjugate acid of a L-lysinate. It is an enantiomer of a D-lysine. It is a tautomer of a L-lysine zwitterion." +9548877,"9(S)-HPODE is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(S)-HPODE(1-). It is an enantiomer of a 9(R)-HPODE." +91848182,Alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glcopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-L-fucopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->6)-D-GlcpNAc. +71581111,2-hydroxypalmitoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxypalmitoyl-CoA. It is a conjugate base of a 2-hydroxyhexadecanoyl-CoA. +14213,Ammonium oxalate is an ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio. It is an ammonium salt and an oxalate salt. It contains an oxalate(2-). +5283546,"Ubiquinone-8 is a ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units. It has a role as a biomarker." +11321969,Thr-Thr is a dipeptide composed of two L-threonine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-threonine. +5461062,Hydroxymalonate(1-) is a dicarboxylic acid monoanion and a hydroxymalonate. It derives from a malonate(1-). It is a conjugate base of a hydroxymalonic acid. It is a conjugate acid of a hydroxymalonate(2-). +122391253,"Yanuthone J is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid." +71581131,"(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-)." +25200539,N-adenylylanthranilate is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organic phosphoramidate anion. It is a conjugate base of a N-adenylylanthranilic acid. +6197,"Cycloheximide is a dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as a bacterial metabolite, a protein synthesis inhibitor, a neuroprotective agent and an anticoronaviral agent. It is a member of piperidones, a piperidine antibiotic, an antibiotic fungicide, a dicarboximide, a secondary alcohol and a cyclic ketone. It derives from a piperidine-2,6-dione." +59385581,"(5S)-hydroperoxy-18-hydroxy-EPE is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is a lipid hydroperoxide and a hydroperoxy(hydroxy)icosapentaenoic acid. It is a conjugate acid of a (5S)-hydroperoxy-18-hydroxy-EPE(1-)." +86289614,N-hexadecanoylphytosphingosine-1-phosphocholine is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. It is a sphingomyelin 34:0 and a N-acylphytosphingosine-1-phosphocholine. It derives from a hexadecanoic acid and a phytosphingosine. +56834490,"Rel-(-)-(1S,4S,7S,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol." +136351789,PppGp(2'->5')A(5-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of pppGp(2'->5')A; major species at pH 7.3. +50900049,"(-)-Alstolucine D, (rel)- is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite." +91860012,Beta-D-Glcp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose. +1745307,N-carbamoyl-L-methioninate is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-L-methionine. It is an enantiomer of a N-carbamoyl-D-methioninate. +6992097,"Spermidine(3+) is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has a role as a human metabolite and a fundamental metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a spermidine." +54587250,"Rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a triol and a methyl ketone." +5281226,"Bixin is a carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid. It has a role as an antioxidant, an insulin-sensitizing drug, a biological pigment, an anti-inflammatory agent, a food colouring and an apoptosis inducer. It is a carotenoic acid, a dicarboxylic acid monoester and a methyl ester." +50994223,"Cornusalterin C is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol." +122391239,"6-C-(alpha-L-arabinosyl)-8-C-(beta-L-arabinosyl)chrysoeriol is a flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol, a monomethoxyflavone and a flavone C-glycoside. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone." +71728398,"1-octanoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where octanoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and an octanoate ester. It derives from an oleic acid." +6442384,"1-palmitoyl-2,3-dioleoyl-sn-glycerol is the R-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It has a role as a mouse metabolite. It is a 1,2-dioleoyl-3-palmitoylglycerol and a triacyl-sn-glycerol. It is an enantiomer of a 1,2-dioleoyl-3-palmitoyl-sn-glycerol." +7845,"Buta-1,3-diene is a butadiene with unsaturation at positions 1 and 3. It has a role as a carcinogenic agent and a mutagen." +6971271,(S)-3-hydroxybutyrate is the conjugate base of (S)-3-hydroxybutyric acid. It is a conjugate base of a (S)-3-hydroxybutyric acid. It is an enantiomer of a (R)-3-hydroxybutyrate. +11008231,3-(trimethylsilyl)-L-alanine is an L-alanine derivative that is L-alanine in which one of the hydrogens of the methyl group is substituted by a trimethylsilyl group. It is a L-alanine derivative and an organosilicon compound. +56927732,(Z)-2-methyl-3-aminoperacrylic acid is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a primary amino compound. It derives from a (Z)-3-amino-2-methylacrylic acid. +5318599,"(E)-oct-2-en-1-ol is a medium-chain primary fatty alcohol that is (E)-2-octene substituted by a hydroxy group at position 1. It has a role as a flavouring agent and a fragrance. It is an alkenyl alcohol, a medium-chain primary fatty alcohol and a primary allylic alcohol." +135886632,"Poly[(GA)] is a single-stranded RNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'-5' phosphodiester linkages." +442430,"Trans-cis-nepetalactone is a cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has a role as an insect repellent, a plant metabolite, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran." +92133,"Succinyl-CoA is an omega-carboxyacyl-CoA having succinoyl as the S-acyl component. It has a role as an inhibitor, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a succinyl-CoA(5-)." +8385,"2,4-dinitroanisole is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive." +91666362,Heparosan D-glucuronic acid zwitterion is a zwitterion derived from heparosan D-glucuronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan D-glucuronic acid. +51000416,"6-C-Me-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp is a linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is a deoxy oligosaccharide and a tetrasaccharide." +5280915,"Lipoxin B4 is a C20 hydroxy fatty acid having (5S)-, (14R)- and (15S)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It has a role as a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin B4(1-)." +86289734,"3alpha-hydroxy-3,5-dihydromonacolin L carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3alpha-hydroxy-3,5-dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxy-3,5-dihydromonacolin L acid." +22483467,"2-oxo-2H-pyran-4,6-dicarboxylate is a dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-oxo-2H-pyran-4,6-dicarboxylic acid." +5983,"Physostigmine is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning." +51042404,"4',5,7-trihydroxy-3-methoxyflavone-7-O-alpha-L-arabinofuranosyl(1->6)-beta-D-glucopyranoside is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone, a dihydroxyflavone and a monomethoxyflavone." +106,"O-phosphoserine is a serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid, a serine derivative and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonatooxyserine(2-)." +24820756,Phenylglyoxylyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid. It derives from a coenzyme A and a phenylglyoxylic acid. It is a conjugate acid of a phenylglyoxylyl-CoA(4-). +122164827,"Guaiacol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of guaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a guaiacol sulfate." +5362720,"(Z)-non-6-enal is a monounsaturated fatty aldehyde that is (3Z)-non-3-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an olefinic compound and a medium-chain fatty aldehyde." +70678663,"4,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate." +7000049,2-methyl-L-serine zwitterion is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of 2-methyl-L-serine. Major species at pH 7.3. It is a tautomer of a 2-methyl-L-serine. +86289154,Alpha-NADPH(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of alpha-NADPH; major species at pH 7.3. It is a conjugate base of an alpha-NADPH. +7191,Benzyl nicotinate is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It derives from a nicotinic acid. +91972282,"Methoxymycolate type-1 (VI) is the conjugate base of methoxymycolic acid type-1 (VI). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain." +11977776,"Progesterone 3-O-(carboxymethyl)oxime is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position. It is an oxime O-ether, a 20-oxo steroid and a monocarboxylic acid. It derives from a progesterone." +8663,"2-naphthol is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite and a mouse metabolite." +6518188,Acetyl phosphate(1-) is an acyl monophosphate(1-) that is the conjugate base of acetyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate base of an acetyl dihydrogen phosphate. It is a conjugate acid of an acetyl phosphate(2-). +11542139,N-(hexadecanoyl)-beta-D-galactosylsphingosine is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +5460378,4-chlorophenylacetate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid. It has a role as a xenobiotic metabolite. It derives from an acetate. It is a conjugate base of a 4-chlorophenylacetic acid. +25116642,N-[6-(4-fluorophenyl)hexanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-fluorophenyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +6442740,"17-HETE is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 17-HETE(1-)." +65013,"Emivirine is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a uracil." +687126,3-nitrocinnamic acid is a C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. It derives from a trans-cinnamic acid. +480953,"(2S,4R)-terconazole is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively. It is an enantiomer of a (2R,4S)-terconazole." +5362420,"(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid." +10325700,"Fonsecinone A is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone." +6441636,"Latanoprost free acid is a prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid." +138911099,"4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-phenylpyrimidin-2-amine is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aromatic ether, an aminopyrimidine and a substituted aniline." +70698032,"Hydrangenol 4'-O-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a member of dihydroisocoumarins, a monosaccharide derivative and a member of phenols. It derives from a hydrangenol." +44607530,"WZ4002 is a pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of pyrimidines, a member of piperazines and an organochlorine compound." +11438306,"Cyclo(L-tyrosyl-L-phenylalanyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer)." +70698324,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide." +10352414,"(2E,6R)-8-hydroxy-2,6-dimethyl-2-octenoic acid is a monoterpenoid that is (2E)-oct-2-enoic acid substituted by hydroxy group at position 8 and methyl groups at positions 2 and 6 respectively (the 6R stereoisomer). Isolated from the Chinese herb Cistanche salsa, It exhibits anti-osteoporotic activity. It has a role as a metabolite and a bone density conservation agent. It is a monoterpenoid and a hydroxy monocarboxylic acid." +46224583,"N-acetyl-S-(N-ethylsuccinimido)-L-cysteine is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from a N-ethylsuccinimide." +24778827,"1-octadecanoyl-2-[(2E,4E)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (2E,4E)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid." +71627223,"Senegasaponin a is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane." +445993,"L-tyrosinal is an amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde It is an amino aldehyde, a member of phenols and a primary amino compound. It is a conjugate base of a L-tyrosinal(1+)." +24755584,"3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite." +53477507,"8-oxoresolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 17 positions as well as an oxo group at the 8-position (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, an oxo fatty acid, an enone, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of an 8-oxoresolvin D1(1-)." +51351657,Ferroheme c is a ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has a role as a cofactor. It is a conjugate acid of a ferroheme c(2-). +46907787,"JQ1 is a member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has a role as a bromodomain-containing protein 4 inhibitor, a cardioprotective agent, an antineoplastic agent, an anti-inflammatory agent, an angiogenesis inhibitor and an apoptosis inducer. It is a thienotriazolodiazepine, an organochlorine compound, a carboxylic ester and a tert-butyl ester." +10889109,Macrophomic acid is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoic acid. It is a conjugate acid of a macrophomate. +107,"3-phenylpropionic acid is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a propionic acid. It is a conjugate acid of a 3-phenylpropionate." +131708296,Ent-copal-8-ol diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of an ent-copal-8-ol diphosphate(3-). +24906328,"3-dehydro-4-methylzymosterol is a 3-oxo-5alpha- steroid that is zymosterol which has been substituted by a methyl group at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a cholestanoid and a 3-oxo-5alpha-steroid. It derives from a zymosterol." +121232714,"1-oleoyl-2-isoheptadecanoyl-3-pentadecanoyl-sn-glycerol is a triacylglycerol 50:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isoheptadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:1." +5281647,"Mangiferin is a C-glycosyl compound consisting of 1,3,6,7-tetrahydroxyxanthen-9-one having a beta-D-glucosyl residue at the 6-position. It has a role as a hypoglycemic agent, an antioxidant, an anti-inflammatory agent and a plant metabolite. It is a C-glycosyl compound and a member of xanthones. It derives from a xanthone." +128057,"4-fluoro-L-threonine is a fluoroamino acid, a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. It is a tautomer of a 4-fluoro-L-threonine zwitterion." +21158450,"But-1-ene-1,2,4-tricarboxylate is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a but-1-ene-1,2,4-tricarboxylic acid." +135956782,"6-hydroxytrimethoprim is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. It is an aminopyrimidine and a hydroxypyrimidine. It derives from a trimethoprim." +44263320,"4alpha-formyl-5alpha-cholest-8-en-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional formyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a 4alpha-formyl steroid. It is a tautomer of a 4alpha-formyl-5alpha-cholest-7-en-3beta-ol." +70680346,"4-carboxylato-2-thioxobutanoyl-CoA(5-) is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA It is a conjugate base of a 4-carboxy-2-thioxobutanoyl-CoA. It is a tautomer of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-)." +9805,Hexafluorobenzene is a member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It is a member of fluorobenzenes and a fluorocarbon. +16731813,N-acetyl-alpha-D-muramic acid 1-phosphate is a member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. It is a member of muramic acids and a carbohydrate phosphate. It derives from a N-acetyl-alpha-D-muramic acid. It is a conjugate acid of a N-acetyl-alpha-D-muramate 1-phosphate(3-). +5282857,"(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid is a C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10. It is a hydroperoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid." +7122931,[(S)-3-oxocyclohexyl]acetic acid is an oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer). It has a role as a bacterial xenobiotic metabolite. It is an oxo monocarboxylic acid and an alicyclic ketone. +51351762,"Alpha,alpha-trehalose dicarboxylic acid bis-N,N-dioctadecylamide is a dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine. It is a dicarboxylic acid diamide and a glycosyl glycoside derivative." +5462350,"Oxycodone hydrochloride is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as a mu-opioid receptor agonist, an antitussive and an opioid analgesic. It contains an oxycodone(1+)." +25202078,Nocardicin G zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of nocardicin G; major species at pH 7.3. It is a tautomer of a nocardicin G. +51578623,"5-dehydro-L-gluconate is a ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 It is a ketogluconate and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-L-gluconic acid." +45104913,"5(S),15(R)-DiHETE is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(R)-DiHETE(1-)." +7478,4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate. +442546,"2',4',6'-trihydroxy-3'-formyldihydrochalcone is a member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2' ,4' , and 6' and a formyl substituent at position 3'. It has a role as a metabolite. It is a member of dihydrochalcones, a polyphenol and a member of benzaldehydes. It derives from a dihydrochalcone." +70680362,N-icosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +121232672,"N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate." +10364826,"N-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide is a member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is a member of bipyridines, a monocarboxylic acid amide, an ether, an organofluorine compound, an aromatic amine and a secondary amino compound." +145864754,"Digoxigenin(1-) is conjugate base of digoxigenin; major species at pH 7.3. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a 3beta-sterol. It is a conjugate base of a digoxigenin." +12877783,L-tyrosine betaine is an L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine. It is a tyrosine betaine and a L-tyrosine derivative. It is an enantiomer of a D-tyrosine betaine. +73416488,"(S)-warfarin potassium is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin potassium." +70678727,N-hexacosanoyl-C20-4-hydroxysphinganine is a ceramide that is the N-hexacosanoyl derivative of C20 phytosphingosine. It is a C20 phytoceramide and a N-(very-long-chain fatty acyl)-sphingoid base. +25203768,(KDO)-lipid IVA is lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)-lipid IVA(5-). +91854406,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp." +56834068,(+-)-chartaceone B is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-1-yl group at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid. +439562,"Pyocyanine is an iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa. It has a role as an antibacterial agent, a biological pigment, a bacterial metabolite and a virulence factor. It is a member of phenazines and an iminium betaine. It is a conjugate base of a pyocyanine(1+)." +129011086,"2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)." +25202473,N(2)-(2-carboxyethyl)-L-arginine dizwitterion is an amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guanidyl group. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine. +3686,"Idebenone is a member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has a role as an antioxidant. It is a primary alcohol and a member of 1,4-benzoquinones." +6602484,"Pseudopelletierine is an azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees. It has a role as a plant metabolite. It is an alkaloid, a cyclic ketone, a tertiary amino compound and an azabicycloalkane." +1100,Sulfurous acid is a sulfur oxoacid. It is a conjugate acid of a hydrogensulfite. It is a tautomer of a sulfonic acid. +25631981,"6-bromo-2-naphthyl beta-D-mannoside is a beta-D-mannoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-mannoside, an organobromine compound and a member of naphthalenes. It derives from a 6-bromo-2-naphthol." +5351157,Cryptocyanin cation is a cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends. It has a role as a fluorochrome. It is a member of quinolines and a quinolinium ion. +44237359,(R)-piperazine-2-carboxylic acid zwitterion is zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is a tautomer of a (R)-piperazine-2-carboxylic acid. +73423,"Furanomycin is a non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial agent. It is a dihydrofuran and a non-proteinogenic L-alpha-amino acid." +25181412,"Hedychilactone D is a labdane diterpenoid that is 7,11,13-labdatrien-16,15-olide substituted by a hydroxy group at position 7 and an oxo group at position 6. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a butenolide, an enol, an enone and a member of octahydronaphthalenes." +10775424,"Presilphiperfolan-8beta-ol is a sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group. It is a sesquiterpenoid, a tertiary alcohol and an organic tricyclic compound." +145864745,"2-azelaoyl-sn-glycero-3-phosphocholine(1-) is the conjugate base of 2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a 2-azelaoyl-sn-glycero-3-phosphocholine." +49852418,"(1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." +118753623,"Cyclosporin A metabolite M18 is a cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. It has a role as a drug metabolite. It is a cyclosporin A derivative and a member of oxolanes. It derives from a cyclosporin A metabolite M17." +10634,"Androst-5-ene-3beta,17beta-diol is a 3beta-hydroxy steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of an androstane." +6439678,"5-HEPE is a hydroxyicosapentaenoic acid that consists of 6E,8Z,11Z,14Z,17Z-icosapentaenoic acid with the hydroxy group located at position 5. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HEPE(1-)." +47,"3-methyl-2-oxovaleric acid is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate." +9690109,"Armodafinil is a 2-[(diphenylmethyl)sulfinyl]acetamide that has R configuration at the sulfur atom. Like its racemate, modafinil, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. Peak concentration in the blood later occurs later following administration than with modafinil, so it is thought that armodafinil may be more effective than modafinil in treating people with excessive daytime sleepiness. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of a (S)-modafinil." +887,"Methanol is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has a role as an amphiprotic solvent, a fuel, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is an alkyl alcohol, a one-carbon compound, a volatile organic compound and a primary alcohol. It is a conjugate acid of a methoxide." +68972,Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol. +70936336,"2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile is a beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has a role as an acaricide and a mitochondrial respiratory-chain inhibitor. It is a member of (trifluoromethyl)benzenes, an aromatic ketone and a beta-ketonitrile." +75529,"2,2'-dinitrobiphenyl is biphenyl substituted with nitro groups at the 2- and 2'-positions. It is a member of biphenyls and a C-nitro compound." +24744750,Beta-D-Galp-(1->2)-alpha-D-Glcp-(1<->1)-alpha-D-Glcp is a trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. +25246240,3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-) is an organophosphate oxoanion obtained from 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose by removal of both protons from the phosphate group and protonation of the amino group. The major species at pH 7.3. It is a conjugate base of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose. +14431074,"7-deaza-8-chloro-cAMP is a nucleoside 3',5'-cyclic phosphate that is 7-deaza-cAMP substituted at position 8 by a chloro group. It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and an organochlorine compound. It derives from a tubercidin." +6451891,N-methyl-L-methionine is a methyl-L-methionine having the methyl group attached to the alpha-amino function. It is a methyl-L-methionine and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-methionine zwitterion. +71448928,(3R)-3-amino-3-phenylpropanoyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-amino-3-phenylpropanoic acid. It derives from a (R)-3-amino-3-phenylpropanoic acid. It is a conjugate acid of a (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-). +1340,"Isoquinoline-1,5-diol is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor." +119096,Mono(2-ethyl-5-oxohexyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a methyl ketone and a phthalic acid monoester. +9925637,"(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid is a 9,11,15-octadecatrienoic acid in which the configuration of the double bonds at positions 9 and 15 is Z, while that of the double bond at position 11 is E." +7678,Phenylacetone is a propanone that is propan-2-one substituted by a phenyl group at position 1. It is a member of propanones and a methyl ketone. +91825577,"D-galactaro-1,4-lactone(1-) is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is a conjugate base of a D-galactaro-1,4-lactone." +67184,"N-bromosuccinimide is a five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has a role as a reagent. It is a dicarboximide, a pyrrolidinone and an organobromine compound. It derives from a succinimide." +20849047,"Hyocholate is a bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a conjugate base of a hyocholic acid." +71627316,"Trans-2-icosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-icosenoyl-CoA(4-)." +123991,"2-aminoacrylic acid is a 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has a role as an alkylating agent, a human metabolite and a mouse metabolite. It is an enamine, an alpha,beta-unsaturated monocarboxylic acid, a non-proteinogenic alpha-amino acid and a 2,3-dehydroamino acid. It is a conjugate acid of a 2-aminoacrylate. It is a tautomer of a 2-ammonioprop-2-enoate, a 2-iminopropionic acid and a 2-iminiopropionate." +70697813,"Stachsterol is a cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a 20-hydroxy steroid, a 25-hydroxy steroid and a 3-oxo-Delta(4) steroid." +69820,"8-hydroxyoctanoic acid is an omega-hydroxy fatty acid that is caprylic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from an octanoic acid." +53477635,"(S,S,S)-nicotianamine monoanion is the tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH. It is a conjugate base of a (S,S,S)-nicotianamine." +135445697,"8-(4-chlorophenylthio)-cGMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and an organochlorine compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-(4-chlorophenylthio)-cGMP(1-)." +91846983,Alpha-D-Manp-(1->2)-alpha-D-Manp6P is a disaccharide phosphate consisting of an alpha-D-mannopyranose residue and an alpha-D-mannose 6-phosphate residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-mannose 6-phosphate and an alpha-D-Manp-(1->2)-alpha-D-Manp. +136242939,"N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate." +46906104,"2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate is an organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a 2-(alpha-D-mannosyl)-D-glycerate. It is a conjugate base of a 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid." +25202645,Uroporphyrinogen III(8-) is an octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a cyclic tetrapyrrole anion and an octacarboxylic acid anion. It is a conjugate base of a uroporphyrinogen III. +42608371,"Prosopinine is a piperidine alkaloid that is a hydroxypiperidine with a hydroxy group at position C-3, a hydroxymethyl group at C-2, and an 8-hydroxydecyl group at C-6. It has a role as a metabolite. It is a hydroxypiperidine and a piperidine alkaloid." +90658767,"(9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA." +448393,2-(7-aminoheptyl)guanidine is a member of the class of guanidines in which the imino hydrogen of guanidine itself has been replaced by a 7-aminoheptyl group. It is an inhibitor of deoxyhypusine synthase activity (GO:0034038). It has a role as an EC 2.5.1.46 (deoxyhypusine synthase) inhibitor and an antineoplastic agent. It is a member of guanidines and a primary amino compound. +122391346,"(7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid." +122296,"Ac-(D)Phe-Pro-boroArg-OH is a C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a C-terminal boronic acid peptide, a member of acetamides and a member of guanidines. It is a conjugate base of an Ac-(D)Phe-Pro-boroArg-OH(1+)." +2063311,"Tropisetron(1+) is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tropisetron." +20849008,D-ribulose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribulose 5-phosphate. Major structute at pH 7.3. It is a conjugate base of a D-ribulose 1-phosphate. +70680353,"(E)-isoheptadec-2-enoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA. It is a conjugate base of an (E)-isoheptadec-2-enoyl-CoA." +68138,4-hydroxy-3-methylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a member of toluenes and a monohydroxybenzoic acid. +50909844,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-D-Manp is a mannopentaose consisting of D-mannose in which the hydroxy groups at positions 2 and 6 have each been glycosylated by an alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group. +6971048,D-histidine zwitterion is a polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3. It is a tautomer of a D-histidine. +4420,"Naled is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is a dialkyl phosphate, an organophosphate insecticide, an organochlorine compound and an organobromine compound." +86289370,"6-deoxy-D-glucos-6-yl (2R,3R)-corynomycolate is 6-deoxy-D-glucos-6-yl corynomycolate in which the configurations at the 2- and 3-positions of the corynomycolate moiety are both R." +91666394,N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine. +83279,2-nitrophenyl N-acetyl-beta-D-glucosaminide is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 2-nitrophenol. +58630935,"1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine." +86289440,"1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-) is an organophosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-)." +10052832,"N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine is an alanine derivative that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group." +23725423,"Panobinostat lactate is a lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a lactate salt and an organoammonium salt. It contains a panobinostat(1+)." +50909811,Beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +24570,Arsenic trichloride is a arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents. It has a role as a genotoxin. It is an arsenic molecular entity and a pnictogen halide. +443052,2'-deoxy-5-hydroxymethyl-CTP is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that is 2'deoxycytidine-5'-triphosphate substituted by a hydroxymethyl group at position 5. It derives from a CTP. +90658929,(-)-DCA-CC(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (-)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CC. It is an enantiomer of a (+)-DCA-CC(2-). +146026604,"6-de(cyclopropylamino)-6-(isobutylamino)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +91496,"Limonene 1,2-epoxide is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has a role as a plant metabolite. It is a limonene monoterpenoid and an epoxide." +91857860,"Alpha-L-Fucp-(1->4)-[alpha-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino pentasaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose, and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->4), (1->3), and (1->4) glycosidic bonds and in which the hydroxy group at position 3 of the non-terminal 2-acetamido-2-deoxy-beta-D-glucopyranose moiety has been to the corresponding alpha-D-galactopyranoside. It is an amino pentasaccharide, a member of acetamides and an alpha-D-galactoside." +10255275,"Arisugacin A is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 3,4-dimethoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as a metabolite, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone." +86289719,"(2E,15R)-15-hydroxyhexadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (E)-hexadec-2-enoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid." +57339260,Sn-glycero-3-phosphoserine(1-) is a glycerol 1-phosphoserine(1-) in which the glycero portion has R-configuration and the serine moiety has L-configuration. It is a glycerol 1-phosphoserine(1-) and a sn-glycerophosphodiester(1-). It is a conjugate base of a sn-glycero-3-phosphoserine. +129011077,"Alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)." +9839580,Fructosyllysine is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has a role as an Escherichia coli metabolite. It is a fructosamine and a glyco-amino acid. It is a conjugate base of a fructosyllysine(1+). It is a conjugate acid of a fructosyllysinate. +11054473,"Pentalenolactone E is a sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone E(1-)." +145864715,"Alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialopentaosylceramide consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as lactamized sialyl 6-sulfo Lewis X ganglioside. It is a sialopentaosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring." +11124767,"Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of beta-D-mannopyranosyl, 2-acetamido-beta-D-glucopyranosyl and 2-acetamido-D-glucopyranosyl residues joined sequentially by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a glucosamine oligosaccharide." +70678831,1-deoxymethyl-3-dehydrosphinganine(1+) is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethyl-3-dehydrosphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethyl-3-dehydrosphinganine. +131953072,"HepMer_dp04_0003 is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate." +86289491,1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine. +3777159,Htris is a triol. It has a role as a buffer. It is a conjugate acid of a member of tris. +37125,"Sulprofos is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol." +441313,Perindopril erbumine is an addition compound. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a perindopril(1-). +63,"2,4-diaminopentanoic acid is a diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,4-diazaniumylpentanoate. It is a conjugate acid of a 2,4-diaminopentanoate." +74388162,5-(methylsulfanyl)pentanal oxime is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. +122706065,Tigecycline(1+) is an ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3. It is a conjugate acid of a tigecycline. +3246323,"O-phospho-L-threonine is a L-threonine derivative phosphorylated at the side-chain hydroxy function. It has a role as an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonato-L-threonine(2-)." +91438,"Cortancyl is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone." +5460111,D-galactosamine 6-phosphate is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It has a role as an Escherichia coli metabolite. It derives from a D-galactosamine. It is a conjugate acid of a D-galactosamine 6-phosphate(1-). +24779279,1-tetradecyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-32:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-octadecenoyl respectively. It is a phosphatidylcholine O-32:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an oleic acid. +126456506,"(S)-3,4-dihydroxy-2-oxobutanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoate." +126456529,"(2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and phosphate OH groups of (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid." +118796910,Indolmycin(1+) is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin. +5288227,"Maleate(2-) is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-)." +70788971,"Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino hexasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. The carbohydrate moiety of ganglioside GT2. It is an amino hexasaccharide and a galactosamine oligosaccharide." +12021,"Dimethyl carbonate is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4℃, b.p. 90℃) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a solvent and a reagent." +2762614,"6-carboxyfluorescein succinimidyl ester is an N-hydroxysuccinimide ester derived from 6-carboxyfluorescein. A fluorescent cell staining dye, it is cell permeable and covalently couples, via its succinimidyl group, to intracellular molecules, notably to intracellular lysine residues. It has a role as a fluorochrome. It derives from a fluorescein." +104904,"Ecgonine methyl ester is the O-debenzoyl analogue of cocaine. It has a role as a central nervous system depressant, a peripheral nervous system drug, an analgesic, a metabolite, an opioid analgesic and a mouse metabolite. It is a tropane alkaloid, a methyl ester and a tertiary amino compound. It derives from an ecgonine. It is a conjugate base of an ecgoninium methyl ester(1+)." +11561907,"Cortistatin A is a member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is a member of cortistatins, a diol and a secondary alcohol." +301,Chlorohydroquinone is a benzenediol that consists of hydroquinone bearing a single chloro substituent. It has a role as a metabolite. It is a member of monochlorobenzenes and a member of chlorohydroquinones. +71627169,"DTT(6-4)TT is a single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has a role as an epitope." +91851773,"Beta-L-Fucp-(1->2)[beta-D-Galp-(1->3)]-D-Glcp is a trisaccharide consisting of beta-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond, in which the hydroxy group at position 3 of the glucopyranose moiety has been glycosylated by beta-D-galactopyranose." +71581117,"Fumicycline A is an anthrafuran and meroterpenoid that is 2,3,11,11a-tetrahydroanthra[2,3-b]furan which is substituted by a 2-oxopropylidene group at position 2, a 3-methylbut-2-en-1-yl group at position 5, an oxo group at position 11, and hydroxy groups at positions 3a, 7, 9, and 10. It is one of the 'cryptic' secondary metabolites (i.e. expressed at very low levels in the absence of specific triggers and/or conditions) of Aspergillus fumogatus, obtained following the induction of the fungus with the actinomycete Streptomyces rapamycinicus. It has a role as a metabolite. It is a polyphenol, a meroterpenoid, an anthrafuran, an enone, a tertiary alcohol and an aromatic ketone." +11534420,"Retaspimycin is an ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochloride salt) in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of hydroquinones, an ansamycin, an organic heterobicyclic compound, a secondary amino compound, a semisynthetic derivative and a carbamate ester. It derives from a geldanamycin. It is a conjugate base of a retaspimycin(1+)." +72715833,Hexadecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of hexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a hexadecanedioyl-CoA(5-). +11537494,"10-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 10-hydroxy substituent. It has a role as a metabolite." +28780,"Benomyl is a member of the class of benzimidazoles that is the methyl ester of [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops. It has a role as an anthelminthic drug, a tubulin modulator, a microtubule-destabilising agent, an acaricide and an antifungal agrochemical. It is a member of benzimidazoles, a carbamate ester, an aromatic amide, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide." +3044933,Adenosine-5'-(N-propyl)carboxamide is a monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide. +5283628,"5alpha-ergosta-7,22-dien-3beta-ol is a 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions. It has a role as a metabolite, an anti-HSV-1 agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antifungal agent. It derives from a hydride of a 5alpha-ergostane." +3728869,"Pyrazine-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a pyrazine-2-carboxylic acid." +91664,"Tolclofos-methyl is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has a role as an antifungal agrochemical. It is an organic thiophosphate and a dichlorobenzene." +11476,3-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol. +72715778,"DTDP-beta-L-vancosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-vancosamine." +14257662,"Felypressin is a synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has a role as a vasoconstrictor agent and a vasopressin receptor agonist." +7058180,Puromycin(1+) is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin. +91850995,"Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-Glcp is an amino tetrasaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-galactopyranosyl and alpha-D-glucopyranose residues joined in sequence by (1->4), (1->3) and (1->4) glycosidic linkages. It is a member of acetamides and an amino tetrasaccharide." +36273,"Mecillinam is a penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has a role as an antibacterial drug and an antiinfective agent." +4336361,Clomipramine(1+) is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine. +14625150,Gamma-amino-beta-hydroxybutyric acid zwitterion is zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid. +9548842,Penam is compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom. It is a natural product fundamental parent and a member of penams. +9953366,"Rubraxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 6 and 8, a geranyl group at position 1 and a methoxy group at position 2. Isolated from Mesua and Garcinia dioica, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is an aromatic ether, a polyphenol and a member of xanthones." +56833856,"Bruceolline H is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, an alpha-diketone and an aromatic ketone." +60547,"Gevotroline is a beta-carboline that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a 3-(pyridin-3-yl)propyl group at position 2 and a fluoro group at position 8. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It is a member of beta-carbolines, a member of monofluorobenzenes and a member of pyridines. It is a conjugate base of a gevotroline(1+)." +441300,"Abacavir is a 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug allergen." +98009,2-hydroxypentanoic acid is a 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has a role as an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxypentanoate. +12404777,"(2R,3R)-2,3-di(propan-2-yl)oxirane is an epoxide that is oxirane substituted by propan-2-yl groups at positions 2 and 3 respectively (the 2R,3R-stereoisomer). It has a role as a metabolite." +25240035,Nonacosan-10-ol is a fatty alcohol that is nonacosane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane. +25246026,N-acetyl-L-2-aminoadipate semialdehyde is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid semialdehyde. +8027,1H-pyrrole is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a pyrrole and a secondary amine. It is a tautomer of a 2H-pyrrole and a 3H-pyrrole. +10087472,"Angelol-J is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a diol." +56935694,"LLP-3 is a pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by cyano, 3,5-bis(benzyloxy)phenyl, and 5-chloro-2-hydroxyphenyl groups, respectively. It is an inhibitor for Survivin-Ran protein complex. It has a role as an inhibitor, an antineoplastic agent, a survivin dimerisation modulator and an antimitotic. It is a hydroxynitrile, a pyridone, a member of phenols, a benzyl ether, an aromatic ether and a member of monochlorobenzenes." +14367963,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked in a (2->3) and (1->4) sequence. It is a glucosamine oligosaccharide and a trisaccharide derivative." +101589665,(3E)-octenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-CoA(4-). +53355017,"Cochinchinoxanthone is a polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic ketone, a polycyclic cage, a cyclic ether and a member of phenols." +44259718,"5,7,3',5'-tetrahydroxy-3,4'-dimethyoxyflavone is a tetrahydroxyflavone that is myricetin in which the hydroxy groups at positions 3 and 4' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a myricetin." +45266880,"3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone is a butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes." +24796588,"(3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and an aromatic ether. It derives from a 3,4-dihydroisocoumarin." +440224,"20-hydroxy-3-oxopregn-4-en-21-al is a 20-hydroxy steroid, a 21-oxo steroid, a C21-steroid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a hydride of a pregnane." +52922657,"1-stearoyl-2-(alpha-linolenoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and alpha-linolenoyl respectively. It derives from an octadecanoic acid and an alpha-linolenic acid." +44123422,Isopentenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is a conjugate base of an isopentenyl phosphate. +5474441,Trans-anol is a phenylpropanoid that is phenol substituted at position 4 by a prop-1-enyl group (the trans-isomer) It is a phenylpropanoid and a member of phenols. It derives from a phenol. +131708313,9-cis-retinyl tetradecanoate is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 9-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 9-cis-retinol. +70697822,"UK-2A is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide." +5282031,"10-deoxymethynolide is a macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has a role as a metabolite." +25201876,"Laudanine(1+) is an organic cation that is the conjugate acid of laudanine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a laudanine." +70678691,E-3810(1+) is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base. +161542,7-methyloctyl hydrogen sulfate is an alkyl sulfate that is 7-methyloctyl ester of sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a 7-methyloctyl sulfate. +14275352,"1-myristoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has myristoyl and linoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a linoleic acid." +6452867,(S)-nefopam hydrochloride is a hydrochloride obtained by reaction of (S)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam hydrochloride. +5288662,Alpha-Kdo-(2->4)-alpha-Kdo-OAll is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen. +54707177,"Lymecycline is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the ""active transport"" process across the intestinal wall. It has a role as a protein synthesis inhibitor, an antiprotozoal drug, an antibacterial drug and an antimicrobial agent. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone." +132472327,Genistein 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a genistein 7-O-beta-D-glucoside. +20299,"Tridihexethyl is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug." +5281661,"Swertianin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has a role as an antioxidant and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether." +91857909,"Beta-L-Fucp-(1->4)-[beta-D-Glcp-(1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positons 3 and 4 have been converted into the corresponding beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively." +2734580,6-hydroxyflavanone is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has a role as a fungal xenobiotic metabolite. +29986894,"11-cis-retinoate is a retinoate that is the conjugate base of 11-cis-retinoic acid, obtaained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-cis-retinoic acid." +236,"Asparagine is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate." +16738693,"Ipratropium bromide hydrate is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a muscarinic antagonist and a bronchodilator agent. It contains an ipratropium bromide." +91853214,Alpha-L-Fucp-(1->6)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and a beta-D-glucose. +12399788,"3-hydroxyhexane-2,5-dione is a diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diketone, a secondary alpha-hydroxy ketone and a beta-hydroxy ketone." +5280888,6-oxoprostaglandin F1alpha is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has a role as a human metabolite and a mouse metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 6-oxoprostaglandin F1alpha(1-). +49852291,"Remifentanil hydrochloride is the monohydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil." +185831,Isoproturon-didemethyl is a member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite. +40473222,Estrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estrone 3-O-(beta-D-glucuronide). +92136192,"(1R,2R,5S)-AH23848(1-) is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1R,2R,5S)-AH23848. It is a conjugate base of a (1R,2R,5S)-AH23848. It is an enantiomer of a (1S,2S,5R)-AH23848(1-)." +13730,"2'-deoxyadenosine is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside." +10358486,"F390C is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a hydroxymethyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of phenols, a member of benzyl alcohols, a member of xanthones and a methyl ester." +25171284,"3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +93447,"2,7,10-trimethyldodecane is an alkane that is dodecane substituted by methyl groups at positions 2, 7 and 10. It has a role as a human metabolite. It derives from a hydride of a dodecane." +5283496,"1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion." +10014426,"680C91 is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound." +23630784,"Prenylterphenyllin is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols." +3821,"Ketamine is a member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist, an analgesic, a neurotoxin, an environmental contaminant and a xenobiotic. It is a member of cyclohexanones, a secondary amino compound and a member of monochlorobenzenes." +122198281,"Leukotriene D3(1-) is a leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a dicarboxylic acid monoanion." +12696662,(12R)-12-hydroxytridecanoic acid is an (omega-1)-hydroxy fatty acid that is tridecanoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tridecanoic acid. +14412557,"N-trans-feruloyl-4'-O-methyldopamine is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of ferulic acid with 4'-O-methyldopamine. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of cinnamamides, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid." +91850082,Alpha-D-Glcp-(1->6)-beta-D-Galp is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose. +39729,"2,3,7,8-tetrabromodibenzodioxine is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound." +71768167,(R)-2-hydroxyoctacosanoic acid is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of octacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyoctacosanoate. +10455,"Iberin is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, a plant metabolite and an apoptosis inducer. It is a sulfoxide and an isothiocyanate." +122198239,(S)-PGJ2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGJ2-S-glutathione conjugate. +57782,"1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione is a dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively. It is a secondary alcohol and a dimethylxanthine." +207,Allysine is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion. +15411208,"2,3-dihydrowithaferin A is a withanolide that is the 2,3-dihydro derivative of withaferin A. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A." +86289165,"(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid." +16722140,Nitrilotriacetate(1-) is a NTA and a tricarboxylic acid monoanion. It is a conjugate base of a nitrilotriacetic acid. It is a conjugate acid of a nitrilotriacetate(2-). +5463011,2-[4-(dimethylamino)styryl]-1-methylpyridinium is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position. It has a role as a fluorochrome. It is a tertiary amine and a pyridinium ion. +56927944,"9beta-pimara-7,15-dien-19-al is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde. It is an aldehyde and a pimarane diterpenoid." +134814696,"Ditrans,polycis-dodecaprenyl phosphate-GalA is a galactosiduronic acid resulting from the formal condensation of the anomeric hydroxy group of beta-D-galactopyranuronic acid with the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate-GalA(2-)." +3016789,"1,3,6,8-tetrahydroxyanthraquinone is a tetrahydroxyanthraquinonen that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8. It has been isolated from Chaetomium globosum and Leptographium wageneri. It has a role as a Chaetomium metabolite." +11822857,Prosolanapyrone II is a prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group. It is a prosolanapyrone and a primary alcohol. +24797083,"(-)-marinopyrrole A is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone." +52952634,"Pescaprein XXX is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, an octanoic acid and a jalapinolic acid." +40585,"Deltamethrin is a cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has a role as a pyrethroid ester insecticide, an agrochemical, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium channel agonist. It is an aromatic ether, an organobromine compound, a nitrile and a cyclopropanecarboxylate ester. It derives from a cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid." +10894570,"Ergosta-5,7,24(28)-trien-3beta-ol is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a Delta(5),Delta(7)-sterol. It derives from a 5alpha-ergostane." +44229226,L-dopaquinone zwitterion is zwitterionic form of L-dopaquinone arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-dopaquinone. +3994,"4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is a benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydroxamic acid, a secondary carboxamide and a tertiary amino compound." +24748764,"Methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate is a benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has a role as a metabolite. It is an aromatic amine, a primary amino compound, a benzoate ester, a tertiary alcohol, a secondary alcohol and a diol." +5091716,N-benzoylanthranilate is a benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a member of benzoates and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoylanthranilic acid. +51041099,"Flavalin B is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent and a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone, a secondary alcohol and a sesquiterpenoid." +89915,1-acetylindole-3-carboxaldehyde is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and an arenecarbaldehyde. +151023,Gamma-Glu-Leu is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has a role as a human metabolite. It derives from a glutamic acid and a leucine. It is a conjugate acid of a gamma-Glu-Leu(1-). +56951719,Beta-D-glucosyl-N-(octadecanoyl)sphinganine is a sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has a role as an epitope. +25010770,"CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol is a nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage. It derives from a CDP and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is a conjugate acid of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-)." +57339322,"3-dehydro-4-carboxyzymosterol is a 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It derives from a zymosterol. It is a conjugate acid of a 3-dehydro-4-carboxyzymosterol(1-)." +278,Carbamoyl phosphate is a one-carbon compound and an acyl monophosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a carbamoyl phosphate(2-). +12303796,"Alpha-colubrine is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine." +45480538,"3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazol-2-one is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxazoline." +5315263,"Casticin is a tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii. It has a role as an apoptosis inducer and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a quercetagetin." +14003,Adenosine 5'-(pentahydrogen tetraphosphate) is a purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of an adenosine 5'-tetraphosphate(5-). +16720,"Naphthalene-1,5-diamine is a naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has a role as a carcinogenic agent." +3839223,Mandelate is a hydroxy monocarboxylic acid anion. It derives from an acetate. It is a conjugate base of a mandelic acid. +24778702,"1-palmitoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z,12Z,15Z)-octadecatrienoyl (alpha-linolenoyl) respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid." +11602007,"Oriciacridone C is an alkaloid of the class of acridone derivatives that is 1,11-dihydrofuro[2,3-c]acridin-6(2H)-one substituted by hydroxy groups at positions 5 and 10 and a prop-1-en-2-yl group at position 2. Isolated from Oriciopsis glaberrima, it exhibits radical scavenging and alpha-glucosidase inhibitory activity. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a radical scavenger. It is a member of acridone derivatives, an alkaloid, an organic heterotetracyclic compound, a polyphenol and a cyclic ether." +50909888,"2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It derives from a D-galactopyranose." +4624,"Oxidopamine is a benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has a role as a neurotoxin, a human metabolite and a drug metabolite. It is a primary amino compound, a benzenetriol and a catecholamine. It derives from a dopamine." +5282433,"Neticonazole is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an aromatic ether, a methyl sulfide, a member of imidazoles, an enamine, a member of benzenes, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of a neticonazole(1+)." +4534582,Acetylenedicarboxylate(1-) is a dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate base of a butynedioic acid. It is a conjugate acid of an acetylenedicarboxylate(2-). +122618,"Deoxyfuconojirimycin is a hydroxypiperidine in which the three hydroxy substituents are located at positions 3, 4 and 5 together with an additional methyl substituent at position 2. It has a role as a fungal metabolite. It is a hydroxypiperidine and a triol." +126843461,"Alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-RhapOMe is a methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is a methyl glycoside and an oligosaccharide derivative." +118796933,(beta-D-glucopyranosyloxymethyl)deoxyuridine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil. +66085,8-aminooctanoic acid is an omega-amino fatty acid that is octanoic acid which carries an amino group at position 8. It has a role as a human metabolite. It is a medium-chain fatty acid and an omega-amino fatty acid. +70678895,Beta-Asp-Ile is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and an isoleucine. +57957886,"Tolprocarb is a carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an organofluorine compound and a carbamate fungicide." +9868865,"BE-24566B is an organic heterohexacyclic compound that is 6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one substituted by hydroxy groups at positions 3, 11, 13 and 15, methyl groups at positions 1 and 4 and geminal methyl groups at position 9 respectively. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a polyphenol, a bridged compound, an oxacycle and a cyclic ketone." +6514,3-mercaptopropanoic acid is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate. +10931527,"(S)-5-oxo-2,5-dihydro-2-furylacetic acid is the (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a (S)-5-oxo-2,5-dihydro-2-furylacetate. It is an enantiomer of a (R)-5-oxo-2,5-dihydro-2-furylacetic acid." +91856135,Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->4)]-D-Manp is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. It derives from an alpha-D-Manp-(1->2)-D-Manp. +10102192,"16,23-epoxy-5beta-cholestane triglycoside is a sterol 3-beta-D-glucoside that is 16,23-epoxycholest-24-ene-3,22-diol substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage (the 3beta,5beta,16beta,22R,23S stereoisomer). Isolated from bulbs of Ornithogalum saundersiae, it exhibits inhibitory activity on proliferation of human peripheral blood lymphocytes. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a cyclic ether, a sterol 3-beta-D-glucoside, a trisaccharide derivative and a 22-hydroxy steroid." +135410029,Pralidoxime iodide is an organic iodide salt that has pralidoxime as the cation. It has a role as a cholinesterase reactivator and a cholinergic drug. It is a pyridinium salt and an organic iodide salt. It contains a pralidoxime. +656876,"4-formylsalicylic acid is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group. It is a member of phenols, an aldehyde and a monohydroxybenzoic acid. It derives from a salicylic acid." +439530,"Puromycin is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has a role as a nucleoside antibiotic, an antiinfective agent, an antineoplastic agent, a protein synthesis inhibitor, an antimicrobial agent, an EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor and an EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor. It is a conjugate base of a puromycin(1+)." +56969449,"D-GlcpNAc-(1->4)-D-GlcpNAc is an amino disaccharide consisting of two 2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. The stereochemistry at the anomeric centre of each D-GlcpNAc moiety is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides." +70699023,"N-(heneicosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine is a ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. It derives from a henicosanoic acid." +134541,Congo corinth is an organic sodium salt resulting from the formal condensation of Congo corinth (acid form) with two equivalents of sodium hydroxide. A histological dye used to stain frozen sections for rapid diagnosis and to demonstrate amuloid. It has a role as a fluorochrome and a histological dye. It contains a Congo corinth(2-). +780,Homogentisic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a human metabolite and a plant metabolite. It is a dihydroxyphenylacetic acid and a member of hydroquinones. It derives from a phenylacetic acid. It is a conjugate acid of a homogentisate. +22485761,"2-hydroxyhexadecanoate is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a 2-hydroxy fatty acid anion 16:0 and a long-chain fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 2-hydroxyhexadecanoic acid." +91666440,"(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z,8Z,11Z,14Z)-icosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-)." +91825654,1-tuberculosinyladenosine(1+) is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has a role as a bacterial metabolite. It derives from an adenosine and a tuberculosinol. +49770533,"Colossolactone VII is a tricyclic triterpenoid that is 3,4-seco-lanosta-8,24-diene-26,22-olide 3-methylester substituted by an acetoxy group at position 19 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a delta-lactone and a methyl ester." +72193772,"(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-)." +118796923,"5,20-diHEPE(1-) is an icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an icosanoid anion, a polyunsaturated fatty acid anion, an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5,20-diHEPE." +28620,"Deslanoside is a cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group. It has a role as an anti-arrhythmia drug, a cardiotonic drug, a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 12beta-hydroxy steroid, a cardenolide glycoside and a tetrasaccharide derivative." +7131043,(5R)-5-hydroxyhexanoic acid is an (omega-1)-hydroxy fatty acid that is caproic acid in which the 5-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a hexanoic acid. +13964934,"Gibberellin A4 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A4. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A4." +73427392,Beta-D-mannosyl C35-phosphodolichol is a dolichyl D-mannosyl phosphate in which the dolichyl moiety contains six prenyl units and the mannosyl group has beta anomeric configuration. +146026578,Phe-His zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-His. Major species at pH 7.3. It is a tautomer of a member of Phe-His. +132282505,Oscr#7-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#7. It derives from an oscr#7. It is a conjugate acid of an oscr#7-CoA(4-). +70697787,"3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alphahydroxy-16beta-[(O-(3-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin." +124202401,"14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 14,15-EET. It is a conjugate acid of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-)." +10350206,"Asprellic acid C is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid and cis-4-coumaric acid respectively. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid, a trans-4-coumaric acid and a cis-4-coumaric acid." +53262386,"(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." +9136,Benzo[c]phenanthrene is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is a benzenoid aromatic compound and an ortho-fused polycyclic arene. +46931085,Precorrin-4(8-) is octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3. It is a conjugate base of a precorrin-4. +45071972,"5-guanidinohydantoin is an imidazolidine-2,4-dione substituted by a guanidino group at position 5. It is a member of guanidines and an imidazolidine-2,4-dione. It derives from a hydantoin." +189756,N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine. +94654,"Methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. It is a methyl ester and an imidazolone. It derives from a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid." +11347895,"2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid is an aminobenzoic acid that is anthranilic acid substituted at position 5 by a (1-methoxy-2-methylindolizin-3-yl)carbonyl group. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It is a member of indolizines, an aminobenzoic acid, an aromatic ether and an aromatic ketone. It derives from an anthranilic acid. It is a conjugate acid of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate." +11005253,"12-O-acetyl-16-O-methylhyrtiolide is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a scalarane sesterterpenoid, a gamma-lactone, an acetate ester and an organic heteropentacyclic compound." +3083600,"Divarinol is a 5-alkylresorcinol in which the alkyl group is specified as propyl. It has a role as a semiochemical, a fungal metabolite, a lichen metabolite and an animal metabolite." +10148744,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc is an amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide and an amino heptasaccharide. +70698235,Citrinalin A is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid. +241903,"Vincaleukoblastine is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound." +86289433,"(2S,3S)-versiconal hemiacetal acetate(1-) is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal acetate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S,3S)-versiconal hemiacetal acetate." +216328,"Fonsecin is a naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. It has a role as an Aspergillus metabolite and a marine metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols, an aromatic ether and a heptaketide." +1551050,Pinacyanol cation is a cationic C3 cyanine dye having quinolin-2-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye and a quinolinium ion. +29232,"Cyanidin 3-O-rutinoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside." +222656,(S)-malic acid is an optically active form of malic acid having (S)-configuration. It is a conjugate acid of a (S)-malate(2-). It is an enantiomer of a (R)-malic acid. +16203645,"Convallasaponin A is a steroid saponin that consists of (1beta,3beta,5beta,25S)-spirostan-1,3,17-triol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells. It has a role as a metabolite. It is a trisaccharide derivative, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid and a steroid saponin. It derives from a hydride of a (25S)-5beta-spirostan." +53262354,(S)-3-hydroxyoctanoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyoctanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctanoyl-CoA. +14135916,"Wybutosine is a nucleoside analogue having methyl (2S)-4-(4,6-dimethyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)-2-[(methoxycarbonyl)amino]butanoate as the modified nucleobase. It is a nucleoside analogue, a methyl ester and a carbamate ester. It derives from a guanosine." +11158762,"[alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a trisaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol." +61474,"Nickel sulfate heptahydrate is a hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7. It contains a nickel sulfate." +9884642,"Naproxcinod is a carboxylic ester obtained by formal condensation of the carboxy group of naproxen with the hydroxy group of 4-(nitrooxy)butanol. A cyclooxygenase-inhibiting nitric oxide donator that is metabolised to naproxen and a nitric oxide donating moiety, effective in treatment of osteoarthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a prodrug, a nitric oxide donor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a nitrate ester, a carboxylic ester and a methoxynaphthalene. It derives from a naproxen and a butane-1,4-diol." +71493,Propyromazine bromide is an organic bromide salt of propyromazine. It is a muscarinic antagonist which has antispasmodic potential. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a propyromazine. +49852362,"3-hydroxy-D-aspartic acid is a 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has a role as a fungal metabolite. It is a D-aspartic acid derivative, a D-alpha-amino acid and a 3-hydroxyaspartic acid. It is an enantiomer of a 3-hydroxy-L-aspartic acid." +1433,"N-[3-(aminomethyl)benzyl]acetamidine is an aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. An inhibitor of nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, an aralkylamine and a primary amino compound." +70679151,N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +9938701,"Ceftaroline is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of 1,3-thiazoles, a cephalosporin, an iminium betaine, an oxime O-ether and a member of thiadiazoles." +10953023,Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-beta-Neup5Ac is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has a role as an epitope. +10234,"2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb." +5249080,Suberate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It is a suberate and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a suberic acid. +644168,"Pyridoxal 5'-phosphate(2-) is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pyridoxal 5'-phosphate." +126843516,Nickel-sirohydrochlorin(8-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a nickel-sirohydrochlorin. +118797918,"1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-icosenoyl]-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-icosenoyl respectively. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid and an all-cis-8,11,14,17-icosatetraenoic acid." +71768062,"Cytoglobosin B is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +16095400,"Fluxapyroxad is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to control a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, a member of biphenyls, a member of pyrazoles, a trifluorobenzene and an anilide fungicide." +145944474,"9,10-dihydroxy-7-methoxy-3-(2-oxopropyl)-1H-benzo[g]isochromen-1-one is this is compound 5 in pmid:31045362 It is a cyclic hemiketal, a heptaketide, a naphtho-gamma-pyrone and a member of phenols." +126843506,"3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate." +10050581,"Mallotophilippen C is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of chalcones, a chromenol and a polyphenol." +123385,"2,4-dimethyl-1-heptene is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has a role as a human metabolite and an animal metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a heptane." +45479347,"Trans,octacis-decaprenylphospho-beta-D-arabinofuranose is a polyprenyl glycosyl phosphate consisting of beta-D-arabinofuranose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-)." +9815914,N-acetylphosphinothricin is a member of acetamides and a member of phosphinic acids. It derives from a glufosinate. It is a conjugate acid of a N-acetylphosphinothricin(2-). +44224012,"N-formylisoglutamic acid is a 1,5-dicarboxylic acid compound having a 3-formamido substituent. It is a dicarboxylic acid and a member of formamides. It derives from a glutaric acid." +22475,Succinylcholine chloride (anhydrous) is a chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications. It has a role as a muscle relaxant. It contains a succinylcholine. +72715772,"Alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a linear pentasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->2), (1->3), (1->3) and (1->3) linkages." +9017,Citronellol acetate is a monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a citronellol. +72193671,"7-O-(6-sinapoylglucosyl)isoorientin is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a trans-sinapic acid." +5481350,"Tenofovir disoproxil is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a tenofovir (anhydrous)." +9547091,"1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-)." +16061341,"CE(22:4(7Z,10Z,13Z,16Z)) is a cholesteryl ester resulting from the formal condensation of the carboxy group of all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with the hydroxy group of cholesterol. It is a cholesteryl ester and a polyunsaturated fatty ester. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid." +102463,2-aminohexano-6-lactam is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It derives from an epsilon-caprolactam. +10873133,"Myxochelin B is a member of the class of benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols and a member of benzamides. It derives from a 2,3-dihydroxybenzoic acid." +86289588,"Mastoparan-D is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide." +193343,"N(5)-acetyl-L-ornithine is an N(5)-acyl-L-ornithine in which the the acyl group is specified as acetyl. It is a N(5)-acyl-L-ornithine, an acetyl-L-ornithine and a N(5)-acetylornithine." +112084,2-nitrophenyl N-acetyl-alpha-D-glucosaminide is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 2-nitrophenol. +32490,"Propamocarb is a carbamate ester that is the propyl ester of 3-(dimethylamino)propylcarbamic acid. It is a systemic fungicide, used (normally as the hydrochloride salt) for the control of soil, root and leaf diseases caused by oomycetes, particularly Phytophthora and Pythium species. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound and a carbamate fungicide. It derives from a propan-1-ol." +70678591,"Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-)." +11400,Tricaine is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It derives from a 3-aminobenzoic acid. It is a conjugate base of a tricaine(1+). +441397,"Bacampicillin is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin." +10022829,"Beta-D-Glc-(1->4)-GlcNAc is an amino disaccharide consisting of beta-D-glucose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It is an amino sugar, an amino disaccharide, a glucosamine oligosaccharide and a member of acetamides." +40466861,"(R)-tosufloxacin(1+) is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having R configuration. It is a conjugate acid of a (R)-tosufloxacin. It is an enantiomer of a (S)-tosufloxacin(1+)." +3080625,"(Z)-but-2-ene-1,2,3-tricarboxylic acid is a tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (Z)-but-2-ene-1,2,3-tricarboxylate." +5111791,"4-nitro-1,2-phenylenediamine is the primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. It is a primary amino compound and a C-nitro compound. It derives from a 1,2-phenylenediamine." +7058172,Creatine zwitterion is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of a creatinate. It is a tautomer of a creatine. +10908294,Fulvalene is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon. +6956370,Tilorone(2+) is an ammonium ion derivative resulting from the protonation of the two tertiary amino groups of tilorone. It is a conjugate acid of a tilorone. +9233,Norbornane is a cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is a bridged compound and a cyclic hydrocarbon. +5392,"Temephos is an organic sulfide that is diphenyl sulfide in which the hydrogen at the para position of each of the phenyl groups has been replaced by a (dimethoxyphosphorothioyl)oxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an ectoparasiticide. It is an organic thiophosphate, an organothiophosphate insecticide and an organic sulfide. It derives from a 4,4'-thiodiphenol." +90436294,N-[(9Z)-hexadecenoyl]glycine is a fatty acid amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 16:1 and a fatty amide. It derives from a palmitoleic acid. It is a conjugate acid of a N-[(9Z)-hexadecenoyl]glycinate. +440103,Gamma-Glu-Ala is a gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a gamma-Glu-Ala(1-). +46918651,"Laxiracemosin H is a terpene alkaloid with a tirucallane skeleton isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a terpene alkaloid, a tetracyclic triterpenoid, a cyclic terpene ketone and a member of maleimides." +86289762,"Icos#16 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 10-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid." +5355,"Sulpiride is a member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has a role as an antidepressant, an antiemetic, an antipsychotic agent and a dopaminergic antagonist. It is a N-alkylpyrrolidine, a sulfonamide and a member of benzamides." +442731,"Chrysophanol 8-O-beta-D-glucoside is a beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. It is a beta-D-glucoside and a monohydroxyanthraquinone. It derives from a chrysophanol." +46906054,"D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-) is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate." +5282365,"11-oxotestosterone is a 3-oxo Delta(4)-steroid that is testosterone carrying an additional oxo substituent at position 11. It has a role as an androgen, a marine xenobiotic metabolite and a human metabolite. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a testosterone. It derives from a hydride of an androstane." +50992434,"Trametinib dimethyl sulfoxide is an addition compound obtained by combining equimolar amounts of trametinib and dimethyl sulfoxide. Used for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It contains a dimethyl sulfoxide and a trametinib." +57339208,6'''-hydroxyneomycin C(5+) is an organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6'''-hydroxyneomycin C. +91828278,(3S)-3-hydroxyicosanoyl-CoA is a 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a 3-hydroxyicosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyicosanoyl-CoA(4-). +135970739,N(2)-carboxyethyl-2'-deoxyguanosine is a purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. It derives from a 2'-deoxyguanosine. +86289345,2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-) is an ionic phospholipid obtained by deprotonation of the free carboxy group of 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is a conjugate base of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine. +15925951,"M3 is a diamine. It has a role as an antifouling biocide and a metabolite. It derives from a hydride of a 1,3,5-triazine." +442484,(+)-beta-phellandrene is a beta-phellandrene in which the chiral centre has S configuration. It has a role as a plant metabolite. It is an enantiomer of a (-)-beta-phellandrene. +644041,Methylammonium is the conjugate acid of methylamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a methylamine. +86289157,Alpha-L-Fucp-(1->3)-[4d-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose residue is 4-dehydroxylated and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc. +25244160,"2,3,5-trihydroxy-4-phosphonooxyadipic acid is an alpha,omega-dicarboxylic acid and phosphate monoester that is adipic acid with a phosphate group at position 4 and hydroxy groups at positions 2, 3, and 5. It has a role as a metabolite. It is a triol, an alpha,omega-dicarboxylic acid and a phosphate monoester. It derives from an adipic acid." +21149849,N-benzoyl-L-leucine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-benzoyl-L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative. +5709318,"2',3,4-trihydroxy-trans-chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 3 and 4. The precursor of 3',4'-dihydroxyaurone. It is a member of chalcones and a member of catechols. It derives from a trans-chalcone. It is a conjugate acid of a 2',3,4-trihydroxy-trans-chalcone(1-)." +28125554,"(S)-4-hydroxy-1-pyrroline-2-carboxylate is a 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 1-pyrrolinecarboxylate. It is a conjugate base of a (S)-4-hydroxy-1-pyrroline-2-carboxylic acid." +558649,Gamma-glutamylphenylalanine is a dipeptide composed of glutamic acid and phenylalanine joined together by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a phenylalanine. +5379096,"Jaceosidin is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. It has a role as a metabolite, an anti-inflammatory agent, an apoptosis inducer, an anti-allergic agent and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone." +99823,2-hydroxy-3-methylbutyric acid is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate. +3002977,"Maraviroc is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has a role as an antiviral drug, a chemokine receptor 5 antagonist and a HIV fusion inhibitor. It is an azabicycloalkane, an organofluorine compound, a member of triazoles and a monocarboxylic acid amide." +4369241,6-hydroxy-FAD is flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group. It has a role as a cofactor. It is a conjugate acid of a 6-hydroxy-FAD(3-). +27125,"Estetrol is a 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has a role as an estrogen, an estrogen receptor agonist, a human metabolite, a human xenobiotic metabolite and an oral contraceptive. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 15alpha-hydroxy steroid and a steroid hormone. It derives from a hydride of an estrane." +15697909,"3,3-dimethoxy-1-phenylpropane-1,2-dione is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has a role as a metabolite. It is an alpha-diketone, an aromatic ketone and an ether." +91828245,Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)}-D-GalpNAc is an amino nonasaccharide in which two alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino nonasaccharide and a glucosamine oligosaccharide. +11278519,"(+)-phytocassane D is a phytocassane that is (+)-phytocassane A in which the hydroxy group at position 2 has been oxidised to the corresponding ketone, while the keto group at position 3 has been reduced to give the corresponding 3alpha hydroxy group. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone." +123804,Tyr-Arg is a dipeptide composed of L-tyrosine and L-arginine joined by a peptide linkage. It is a conjugate base of a L-tyrosiniumyl-L-arginine(1+). +6413514,"(E,E)-bastadin 19 is a macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is an organobromine compound, a polyphenol, a lactam, a macrocycle, a ketoxime and a cyclic ether." +6426901,2-methylbutyrylcarnitine is a C5-acylcarnitine having 2-methylbutyryl as the acyl substituent. It has a role as a human metabolite. It derives from a 2-methylbutyric acid. +108069,"Selenodiglutathione is a thioselenide in which a selenium atom is attached to the sulfur atoms of two molecules of glutathione. It is an initial metabolite of selenite, SeO3(2-). It has a role as a metabolite and an Escherichia coli metabolite. It is a thioselenide and a glutathione derivative. It derives from a glutathioselenol. It is a conjugate acid of a selenodiglutathione(2-)." +91666434,"N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and an octanoic acid. It is a conjugate acid of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)." +70697738,"20(R),22(xi),24(S)-dammar-25(26)-ene-3beta,6alpha,12beta,20,22,24-hexanol is a tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the 3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hexol and a tertiary alcohol. It derives from a hydride of a dammarane." +54027404,Ser-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-threonine. It derives from a L-serine and a L-threonine. +5371002,Alpha-irone is a methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group. It is a methyl ketone and an enone. It derives from an alpha-ionone. +8607,"Folpet is a member of the class of phthalimides that is phthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethylthio group. An agricultural fungicide, it has been used to control mildew, leaf spot, and other diseases in crops sice the 1950s. It has a role as an antifungal agrochemical. It is an organochlorine compound, an organosulfur compound and a phthalimide fungicide. It derives from a phthalimide." +169947,"[Hyp(3)]-bradykinin is an oligopeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has a role as a human urinary metabolite and a bradykinin receptor agonist. It is an oligopeptide and a peptide hormone. It derives from a bradykinin. It is a conjugate base of a [Hyp(3)]-bradykinin(2+)." +11443,"Toluene 2,4-diisocyanate is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen." +54053901,"1beta-hydroxytestosterone is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 1beta-position. A metabolite of testosterone. It is an androstanoid, a 1-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone." +2832470,"3-[(4-bromophenyl)amino]-3-(4-methoxyphenyl)-1-phenylpropan-1-one is an aromatic ketone that is propiophenone substituted at position 3 by (4-bromophenyl)amino and 4-methoxyphenyl groups respectively. It is an organobromine compound, a secondary amino compound, an aromatic ether and an aromatic ketone." +446060,2-phospholactic acid is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid. +336,Ureidoglycolic acid is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a glycolic acid. +56927950,"(3R,6S)-6-hydroxy-3,7-dimethyloctanoate is a hydroxy fatty acid anion that is the conjugate base of (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid." +18049,"Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It derives from a hydride of a hexane." +132282121,Oscr#10-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#10. It is a conjugate acid of an oscr#10-CoA(4-). +4807,Phthalaldehyde is a dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has a role as an epitope. It is a dialdehyde and a member of benzaldehydes. +6497071,4-(5-ethyl-2-thienyl)-4-oxobutyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid. +71768072,"Prochaetoglobosin II is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +43507,"Ceforanide is a second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species. It has a role as an antibacterial drug." +3848,3-phenyllactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It derives from a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate. +134692034,Alpha-D-hexose 1-phosphate(2-) is the dianion of any alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-hexose 1-phosphate. +71620685,N-(4-oxoglutaryl)-L-cysteinylglycine is a dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group. It derives from a glutathione. It is a conjugate acid of a N-(4-oxoglutaryl)-L-cysteinylglycine(2-). +656500,N-benzoyl-D-arginine is a member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is a member of benzamides and a member of N-benzoyl-D-arginines. It is an enantiomer of a N-benzoyl-L-arginine. It is a tautomer of a N-benzoyl-D-arginine zwitterion. +44140602,"Zinc-67 is the stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2." +25320682,"20-hydroxyprostaglandin E2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E2(1-). It is a conjugate base of a 20-hydroxyprostaglandin E2." +2762,"Cinoxacin is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle." +71464648,"Leu-Val-Gly is a tripeptide composed of L-leucine, L-valine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a glycine." +51351778,"15,9'-di-cis-phytofluene is a phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26 positions and (Z)-double bonds at the 10- and 16-positions." +86289790,Oscr#30 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 17-hydroxymargaric acid. It is a conjugate acid of an oscr#30(1-). +50986166,"5,10-dihydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic carboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxylate." +5280595,(Z)-5-oxohex-2-enedioic acid is an oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-5-oxohex-2-enedioate. +91828213,"UK 65662 is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a peptide antibiotic, a hydroxyquinoline, a heterodetic cyclic peptide, a dithioacetal and a cyclodepsipeptide." +5492889,"Morphine hydrochloride trihydrate is the trihydrate of morphine hydrochloride. It has a role as an opioid analgesic, an antitussive and an antidiarrhoeal drug. It contains a morphine hydrochloride." +25203187,"Sulfoglycolithocholate(2-) is a steroid sulfate oxoanion and N-acylglycinate that is the dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3. It has a role as a human metabolite. It is a steroid sulfate oxoanion, a N-acylglycinate and a sulfoglycolithocholate anion. It is a conjugate base of a sulfoglycolithocholic acid." +64959,"Xanthosine is a purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of xanthosines and a purines D-ribonucleoside." +122198241,"1alpha-hydroxyandrost-4-ene-3,17-dione is an androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. It is a 3-oxo-Delta(4) steroid, an androstanoid, a 17-oxo steroid and a 1-hydroxy steroid. It derives from an androst-4-ene-3,17-dione." +135402011,"7,8-dihydrobiopterin is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin." +72551584,"17,18-EETeTr(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 17,18-EETeTr, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EpETE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 17(18)-EpETE." +90658407,"3-oxochola-4,22-dien-24-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochola-4,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochola-4,22-dien-24-oyl-CoA." +123131536,L-hexahomomethionine is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a hexahomomethionine. It is a tautomer of a hexahomomethionine zwitterion. +10696,"3,4,5-trimethylphenol is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene." +23665728,Sodium (2-amino-3-benzoylphenyl)acetate is an organic sodium salt having amfenac(1-) as the counterion. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains an amfenac(1-). +98605,"2,5-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has a role as a hapten." +24779632,"2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 is a vitamin D that is 19-norcalcitriol carring an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has a role as an antineoplastic agent and an angiogenesis modulating agent. It is a tetrol, an olefinic compound, a vitamin D and a seco-cholestane." +71627271,Alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2 is a pentasaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl branched tetrasaccharide unit It is a pentasaccharide derivative and a glycoside. +11966287,Cyclopentadienylium is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It derives from a hydride of a cyclopentadiene. +14274765,"Glycosmisic acid is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol and a ferulic acid." +441714,Browniine is a diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It derives from a hydride of an aconitane. +11525740,"Pazopanib hydrochloride is a hydrochloride salt prepared from equimolar amounts of pazopanib and hydrochloric acid. Used for treatment of kidney cancer. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a tyrosine kinase inhibitor and an angiogenesis modulating agent. It contains a pazopanib(1+)." +8907,Isopropyl palmitate is a fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a hexadecanoic acid. +13831063,"(+)-gallocatechin-(4alpha->8)-(+)-catechin is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin." +131841459,"Hydroxyalbendazole is a member of the class of benzimidazoles that is albendazole in which one of the terminal methyl hydrogens on the propyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a primary alcohol. It derives from an albendazole." +5283704,"23(S),25-dihydroxy-24-oxovitamin D3 is a hydroxycalciol that is 25-hydroxyvitamin D3 carrying an additional hydroxy group at position 23 (with 23S-configuration) and an oxo group at position 24. An intermediate in the degradation pathway of 25-OH-vitamin D3. It has a role as a human metabolite. It is an oxocalciol, a hydroxycalciol, a member of D3 vitamins, a triol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone." +131708308,"HP_dp16_0002 is a heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]5-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexadecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate." +72551498,"(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA." +16217602,"3-(trimethylsilyl)-1-propanesulfonic acid-d6 is a deuterated compound that is is an isotopologue of 3-(trimethylsilyl)propane-1-sulfonic acid (DSS) in which the six hydrogen atoms attached to the carbon chain linking the silicon and the sulfur atoms have been replaced by deuterium. It is often used in NMR spectroscopy (often as the corresponding sodium salt) as a calibration standard - it is much more water soluble that tetramethylsilane, so is often used for studies on proteins in water. It is a deuterated compound and a 3-(trimethylsilyl)propane-1-sulfonic acid." +25243895,"(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone is a member of the class of furans that is (2E)-2-ethylidenefuran-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol, an enone and a member of furans." +122164867,"Leukotriene B5(1-) is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a leukotriene B5." +15056663,"Bixlozone is an oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is an oxazolidinone and a dichlorobenzene." +126843495,2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid. +8064,"Butane-1,4-diol is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16℃) with a high boiling point (230℃), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a neurotoxin, a protic solvent and a prodrug. It is a butanediol and a glycol." +2796,"Clofibrate is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an aromatic ether, a member of monochlorobenzenes and an ethyl ester. It derives from a clofibric acid." +5312804,(R)-3-hydroxylauric acid is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has a role as a human metabolite. It is a (3R)-3-hydroxy fatty acid and a 3-hydroxylauric acid. It is an enantiomer of a (S)-3-hydroxylauric acid. +122164871,"12-dehydro-leukotriene B4(1-) is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-dehydro-leukotriene B4." +75669491,"3-hydroxy-3-methylhexanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a 3-methyl fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-3-methylhexanoic acid." +135563659,"Nonanedioic acid monoglycoside is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It derives from a nonanedioic acid." +3077213,"2-(perfluorohexyl)ethyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant." +6443157,"1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and [(9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine O-34:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid." +5081328,Thioproline zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of thioproline; major species at pH 7.3. It has a role as an antidote and an antioxidant. It is a tautomer of a thioproline. +54583239,"Gordonoside O is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane." +91828287,3-oxooleoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooleic acid. It is a long-chain 3-oxo-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 3-oxooleoyl-CoA(4-). +70678564,Cobalt-sirohydrochlorin is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central cobalt atom. It derives from a sirohydrochlorin. It is a conjugate acid of a cobalt-sirohydrochlorin(8-). +71728386,"N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->4) to D-mannose. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylmannose derivative and a member of acetamides." +25742,N-ethyl-N-(2-hydroxyethyl)nitrosamine is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol. It derives from a N-nitrosodiethylamine. +9882981,"(-)-gallocatechin is a a gallocatechin that has (2S,3R)-configuration. It has a role as an antioxidant, a radical scavenger and a metabolite. It is an enantiomer of a (+)-gallocatechin." +86583426,12-methyloctadecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyloctadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 12-methyloctadecanoyl-CoA. +8222,Icosane is a straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has a role as a plant metabolite. +189026,2-hydroxyphytanic acid is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. It derives from a phytanic acid. +904,N-phenylacetamide is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group. It has a role as an analgesic. It is a member of acetamides and an anilide. It derives from an acetic acid. +135398710,"2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one is a member of the class of tetrahydropterins that is 2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydropteridin-4-one carrying four additional hydroxy substituents at positions 5, 6, 7 and 8. It is a tetrahydropterin and a member of neopterins." +138911145,3beta-hydroxyparthenolide is compound 524 in Scheme 3 from pmid:30468448. Produced by the same enzyme that produces CHEBI:144560 It derives from a parthenolide. +51351779,"L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-) is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala." +12388,Tridecane is a straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has a role as a plant metabolite and a volatile oil component. +50909891,"N-benzyloxycarbonylaminoethyl-4-azido-3-O-benzoyl-2-O-methyl-4,6-dideoxy-alpha-D-glucopyranoside is a multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. It is a hexoside, an azide and a monosaccharide derivative. It derives from a D-galactopyranose." +1345,"PK-11195 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes." +23657845,"Pantetheine 4'-phosphate(2-) is a phosphopantetheine anion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pantetheine 4'-phosphate." +54113898,"Ala-Gly-Tyr is a tripeptide composed of L-alanine, glycine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-tyrosine." +5376891,7-hydroxyisoflavone is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a metabolite. It is a conjugate acid of a 7-hydroxyisoflavone(1-). +56928002,"18-HETE(1-) is a hydroxy fatty acid anion that is the conjugate base of 18-hydroxyarachidonic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-HETE." +30976,"9H-purine-2,6-diamine is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a primary amino compound and a member of 2,6-diaminopurines. It derives from an adenine." +73170,Alpha-amyrin is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane. +88454,Hexyl propanoate is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a propanoate ester and a fatty acid ester. It derives from a hexan-1-ol. +11422985,Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe is a hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope. It is a hexasaccharide derivative and a methyl glycoside. +70679054,"Hexadecasphing-4-enine(1+) is a cationic sphingoid that is the conjugate acid of hexadecasphing-4-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a hexadecasphing-4-enine." +55297595,"3-(5-methylfurfuryl)pyrrole is a diarylmethane in which the two aryl groups are specified as 5-methylfuran-2-yl and pyrrol-3-yl. It has a role as a rat metabolite and a mouse metabolite. It is a member of pyrroles, a member of furans and a diarylmethane." +10891602,13-epi-manool is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as an antifungal agent and a metabolite. It is a labdane diterpenoid and a tertiary alcohol. +86289682,"Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2)." +71301,"2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. It is an organofluorine compound, a secondary amino compound, a secondary alcohol, a diol and a member of chromanes." +46173950,2'''-acetyl-6'''-hydroxyneomycin C is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+). +18601100,DUMP(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dUMP. +71298370,"Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-GalpNAc is an amino pentasaccharide that is beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc in which the beta-D-galactosyl group attached by a (1->4) linkage to an acetamidoglucopyranosyl group has glycosylated at its 3-hydroxy group by an alpha-D-galactopyransyl group. It is an amino sugar, an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc." +2187,"Anastrozole is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile." +354316,"5-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid." +71581014,"(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA." +134692115,4-hydroxy-L-lysine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-L-lysine. +16091760,Octyl 6-O-beta-D-galactofuranosyl-alpha-D-glucopyranoside is a disaccharide derivative that is the octyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-glucose. It is a glycoside and a disaccharide derivative. +6419722,L-cysteine zwitterion is a cysteine zwitterion. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine zwitterion. It is a tautomer of a L-cysteine. +6046,"N-nitrosomorpholine is a nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco. It has a role as a carcinogenic agent and a mutagen." +2601,"CAY10397 is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a dicarboxylic acid monoester, an ethyl ester, a member of azobenzenes and a member of phenols." +91439,"(25R)-5beta-spirostan-3beta-ol is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has a role as an antineoplastic agent and a metabolite. It is an oxaspiro compound, a 3beta-hydroxy steroid, an organic heterohexacyclic compound and a sapogenin. It derives from a hydride of a (25R)-5beta-spirostan." +25010749,N-hydroxytetrahomomethionine is an N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N-hydroxytetrahomomethioninate. +2955,"Dapsone is a sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy. It has a role as an antimalarial, a leprostatic drug, an antiinfective agent and an anti-inflammatory drug. It is a sulfone and a substituted aniline. It derives from a diphenyl sulfone." +50909837,"(heptosyl)2-(KDO)2-lipid A is a lipid A derivative having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (heptosyl)2-(KDO)2-lipid A(6-)." +134160261,"6-sinapoylglucoraphenin is a glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a glucosinolic acid, a sulfoxide and a cinnamate ester. It derives from a glucoraphenin and a trans-sinapic acid." +25203186,Barbiturate(2-) is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is a conjugate base of a barbituric acid. +25243876,"1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-) is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-amino-1-deoxy-scyllo-inositol 4-phosphate." +69745,"(R,R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol is a diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively. It is an amino alcohol, a diol and a C-nitro compound." +5281890,Bacteriopheophytin a is a bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is a bacteriopheophytin and a methyl ester. +19588,"Fenobucarb is a carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, a herbicide, an insecticide and an environmental contaminant. It derives from a methylcarbamic acid and a 2-sec-butylphenol." +90540,D-iditol is the D-enantiomer of iditol. It has a role as a fungal metabolite. It is an enantiomer of a L-iditol. +6923516,L-tryptophan zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and a L-alpha-amino acid zwitterion. It is a tautomer of a L-tryptophan. +11963963,2-naphthoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.. It has a role as a mouse metabolite. It derives from a 2-naphthoic acid. +7157124,"(S)-alpha-hydroxyglutarate-gamma-lactone is a monocarboxylic acid anion that is the conjugate base of (S)-alpha-hydroxyglutaric acid-gamma-lactone, obatined by deprotonation of the carboxy group. It derives from a (S)-2-hydroxyglutarate(2-). It is a conjugate base of a (S)-alpha-hydroxyglutaric acid-gamma-lactone." +24778941,"1-[(9Z)-octadecenoyl]-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It derives from an alpha-linolenic acid and an oleic acid." +11116543,"Valienone is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5S,6R-diastereomer). It has a role as a bacterial xenobiotic metabolite. It is a member of cyclohexenones, an enone and a tetrol. It derives from a valiolone." +5281976,"(2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate is a prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen and an Escherichia coli metabolite. It is a conjugate acid of a (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-)." +7123,2-naphthoic acid is a naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 2-naphthoate. +54389248,N-acetyl-S-glyceroyl-L-cysteine is an S-substituted N-acetyl-L-cysteine that is the thioester obtained by formal condensation of the carboxy group of glyceric acid with the thiol group of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and a thioester. It derives from a glyceric acid. +132282129,"Oscr#14(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#14, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#14." +41077,"4,6,8-trimethyl-1-nonene is an alkene that is 1-nonene substituted by methyl groups at positions 4, 6 and 8 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a 1-nonene." +506057,4-carbamoylbenzoic acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of terephthalic acid with ammonia. It is a carbamoylbenzoic acid and a dicarboxylic acid monoamide. It derives from a terephthalic acid. +52929834,Beta-dihydromenaquinone-9 is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has a role as a bacterial metabolite. It derives from a menaquinone-9. +159325,"Torcetrapib is a member of quinolines, a carbamate ester and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor." +23615271,S-methyl-5-thio-D-ribulose 1-phosphate(2-) is dianion of S-methyl-5-thio-D-ribulose 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-methyl-5-thio-D-ribulose 1-phosphate. +9544155,"1-[(9Z)-heptadecenoyl]-2-oleoyl-3-linoleoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol." +5281609,"Cupressuflavone is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor, a radical scavenger and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly." +5282996,"2-oxopalmitic acid is a oxo fatty acid that is the 2-oxo derivative of palmitic (hexadecanoic) acid. It is an oxo fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It derives from a hexadecanoic acid." +5388962,"Enalapril is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid monoester and a dipeptide. It derives from an enalaprilat (anhydrous)." +73207,"Xanthomicrol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. It has a role as an antineoplastic agent and a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone." +5013,"N-methylquipazine is an aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a serotonergic agonist. It is a N-alkylpiperazine, a N-arylpiperazine and an aminoquinoline." +139291706,"Dihydrostemphyloxin I is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a member of octahydronaphthalenes, a primary alcohol, a tertiary alcohol and a tetrol. It derives from a stemphyloxin I." +129011027,"Artemoin B is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite." +520300,"6-acetyl-2,3,4,5-tetrahydropyridine is a tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has a role as a Maillard reaction product. It is a tautomer of a 6-acetyl-1,2,3,4-tetrahydropyridine." +52951751,"Hopane-6beta,7beta,22-triol is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 7 and 22 (the 6beta,7beta-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol." +40473195,Prednisolone phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is a conjugate base of a prednisolone phosphate. +442493,"Oxolucidine B is an organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group. It is an organonitrogen heterocyclic compound, a tertiary alcohol, a tertiary amino compound and a decahydroquinoline alkaloid. It derives from a lucidine B." +71668355,(11Z)-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-octadecenoyl-CoA. It is an (11Z)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11Z)-octadecenoyl-CoA. +175647,Cefotiam hexetil dihydrochloride is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has a role as an antibacterial drug and a prodrug. It contains a cefotiam hexetil ester. It derives from a cefotiam. +134160312,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue." +135563666,"Chenodeoxycholate-3-O-beta-D-glucoside(1-) is a beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholate. It is a beta-D-glucoside, a 7alpha-hydroxy steroid and a carboxylic acid anion. It derives from a chenodeoxycholate and a beta-D-glucose." +5281233,"Crocin-1 is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a food colouring, a plant metabolite and a histological dye. It is a diester, a disaccharide derivative and a diterpenoid. It derives from a beta-D-gentiobiosyl crocetin and a gentiobiose." +6442778,"18-HETE is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 18-HETE(1-)." +23724634,"4,4'-diaponeurosporenoic acid is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,beta-unsaturated monocarboxylic acid and an olefinic compound. It is a conjugate acid of a 4,4'-diaponeurosporenoate. It derives from a hydride of a 4,4'-diapolycopene." +118701012,"3-indole carboxylic acid glucuronide is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a glucosiduronic acid, an O-acyl carbohydrate and an indolyl carbohydrate. It derives from a beta-D-glucuronic acid and an indole-3-carboxylic acid." +11377137,"Fomitoside F is a triterpene glycoside that consists of lanost-8,24-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a beta-D-xyloside, an acetate ester, a tetracyclic triterpenoid, a triterpenoid saponin and a monosaccharide derivative. It derives from a hydride of a lanostane." +20054842,"Astacene is a carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It derives from a hydride of a beta-carotene." +54669755,"(1S,2S,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide." +643984,Glyceraldehyde 3-phosphate(2-) is an organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyceraldehyde 3-phosphate. +98603,Decyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of decan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a decan-1-ol. +91847540,"Alpha-L-Arap-(1->2)-[beta-D-Glcp-(1-3)]-alpha-L-Arap is a trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap." +135742509,3'-O-methylguanosine is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has a role as a metabolite. +114781,Valerate is a short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has a role as a plant metabolite. It is a short-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a valeric acid. +86289159,Alpha-L-Fucp-(1->3)-[beta-D-Galp4F-(1->4)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by fluorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc. +10438012,"Lissoclibadin 3 is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has a role as a marine metabolite, an animal metabolite and an antineoplastic agent. It is a member of thianthrenes, an aryl sulfide, a tertiary amino compound and an aromatic ether." +16061051,"(9S),10-epoxy-(10,12Z)-octadecadienoic acid is an epoxy fatty acid that is oxirane substituted by a (2Z)-oct-2-en-1-ylidene group and a 7-carboxyheptyl group at positions 2 and 3, respectively. It is a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a (9S),10-epoxy-(10,12Z)-octadecadienoate." +2733535,"2-O-acetyl-1-O-octadecyl-sn-glycero-3-phosphocholine is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, a hematologic agent, a vasodilator agent and a bronchoconstrictor agent." +56927785,L-arginyl-L-glutamic acid monoacetate is the acetate salt of L-arginyl-L-glutamic acid. It is an organic molecular entity and an acetate salt. It contains a L-arginyl-L-glutamic acid. +5486199,"Kaempferol 3,7-di-O-alpha-L-rhamnoside is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl residues at positions 3 and 7 respectively via glycosidic linkages. It has been isolated from the aerial parts of Vicia faba and Lotus edulis. It has a role as a bone density conservation agent, a hypoglycemic agent, an immunomodulator, an anti-inflammatory agent, an antineoplastic agent, a plant metabolite, an apoptosis inducer and an antidepressant. It is an alpha-L-rhamnoside, a monosaccharide derivative, a dihydroxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a kaempferol." +14336593,"Lactinolide is a monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two hydroxy substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has a role as a plant metabolite. It is a monoterpenoid, a member of benzofurans, a gamma-lactone and a diol." +90657867,"(Z)-hex-3-enoyl-CoA is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (Z)-hex-3-enoic acid. It is a cis-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-hex-3-enoic acid. It is a conjugate acid of a (Z)-hex-3-enoyl-CoA(4-)." +10096097,"Wilforol A is a pentacyclic triterpenoid with formula C29H38O5, originally isolated from the stems of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a member of catechols, a cyclic terpene ketone and an enone." +101432358,Cyclomaltodextrin is a cyclic oligosaccharide comprising a ring of D-glucose units linked by alpha-(1->4) glycosidic bonds. It is a cyclic oligosaccharide and a maltodextrin. +51670069,D-cycloserine zwitterion is a zwitterion resulting from the transfer of a proton from the ring nitrogen to the primary amino group of D-cycloserine. The major species at pH 7.3. It is a tautomer of a D-cycloserine. +91666363,Heparosan D-glucuronic acid is a heparan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a D-glucopyranuronic acid. It is a tautomer of a heparosan D-glucuronic acid zwitterion. +70789042,Ins-1-P-Cer(d20:0/16:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). +53380402,"3,5-bis(diphospho)-1D-myo-inositol 1,4,6-trisphosphate is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. It derives from a myo-inositol." +135915294,Mo(VI)-molybdopterin cytosine dinucleotide(2-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin cytosine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. +56069,(R)-bicalutamide is a N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has a role as an androgen antagonist and an antineoplastic agent. It is an enantiomer of a (S)-bicalutamide. +8289,Triphenyl phosphate is an aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. It has a role as a flame retardant and a plasticiser. It derives from a phenol. +440201,"2,3-dihydroxybenzoyl 5'-adenylate is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It has a role as an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2,3-dihydroxybenzoyl 5'-adenylate(1-)." +204,"Allantoin is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It derives from a hydantoin. It is a tautomer of a 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea." +44140635,Leptomycin A is a leptomycin having all-trans double bonds and a seventh methyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid. +5282911,13-hydroxyoctadecanoic acid is a hydroxyoctadecanoic acid in which the hydroxy substituent is located at position 13. It is a conjugate acid of a 13-hydroxyoctadecanoate. +11954078,3-dehydro-L-gulonic acid 6-phosphate is a ketoaldonic acid derivative that is the 6-(dihydrogen phosphate) derivative of 3-dehydro-L-gulonic acid. It has a role as an Escherichia coli metabolite. It derives from a 3-dehydro-L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate 6-phosphate. +6857704,"Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)." +71728431,"5-bromo-4-chloro-3-indolyl beta-D-glucosaminide is an indolyl carbohydrate that is the beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an indolyl carbohydrate, a D-glucosaminide, a monosaccharide derivative, a bromoindole and a chloroindole. It derives from an indoxyl." +86583345,"SDZ 90-215 is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle." +129626816,Ursodeoxycholoyl-CoA(4-) is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA. +222757,17beta-estradiol 3-benzoate is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as a xenoestrogen and an estrogen receptor agonist. It is a benzoate ester and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol. +56833858,"Bruceolline J is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, an indole alkaloid, an organic heterotricyclic compound, a secondary alcohol and a secondary alpha-hydroxy ketone." +6443810,"20-hydroxyprostaglandin E1 is a prostaglandin E derivative that is prostaglandin E1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a mammalian metabolite. It is a primary alcohol, a prostaglandins E, a secondary allylic alcohol and a triol. It derives from a prostaglandin E1. It is a conjugate acid of a 20-hydroxyprostaglandin E1(1-)." +78357784,"AP20187 is a tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has a role as a ligand. It is a N-acylpiperidine, a carboxylic ester, an aromatic ether and a tertiary amino compound." +44229082,"2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-) is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-6-phospho-D-gluconic acid." +129011047,"Alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo." +136273281,"Poly[d(GA)] is a single-stranded DNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'->5' phosphodiester linkages." +442255,Asebogenin is a member of the class of dihydrochalcones that is the 4'-methyl ether derivative of phloretin. It has a role as a plant metabolite. It derives from a phloretin. +10003218,"Neoline is a diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a polyether, a diterpene alkaloid, a secondary alcohol, an organic heteropolycyclic compound, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane." +439260,"(R)-noradrenaline is the R-enantiomer of noradrenaline. It has a role as a vasoconstrictor agent, an alpha-adrenergic agonist, a sympathomimetic agent, a mouse metabolite and a neurotransmitter. It is a conjugate base of a (R)-noradrenaline(1+). It is an enantiomer of a (S)-noradrenaline." +72715848,(3S)-hydroxyhexadecanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3S)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3S)-hydroxyhexadecanedioyl-CoA(5-). +124081804,Benzylpenicilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin (penicillin G) by the epsilon-amino group of the L-lysine molecule. It contains a benzylpenicilloyl group. It derives from a benzylpenicillin. +9812294,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(1-). +23584824,"Jaspamide G is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and an aldehyde." +86289906,WHWLQLKPGQPMY is a thirteen-membered polypeptide comprising the sequence Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr. Corresponds to the P01149[90-102] fragment of mating factor alpha-1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite. +86289779,"Oscr#19 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-12-hydroxydodec-2-enoic acid. It is a conjugate acid of an oscr#19(1-)." +10628686,"(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-beta-D-galactopyranosyl-sn-glycerol is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having two (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride." +3247059,"24(S),25-epoxycholesterol is a 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor. It has a role as a liver X receptor agonist. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid. It derives from a desmosterol." +10409177,"Fukanefuromarin G is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin." +6884,"2,4,6-trichloroanisole is a monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group. It is a monomethoxybenzene and a trichlorobenzene." +145944466,N-nervonoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-nervonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-nervonoyltaurine. +6382826,"Trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile is a dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material." +123701,O-octanoylcarnitine is an O-acylcarnitine having octanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and an octanoate ester. +16015,"Orange G is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary. It has a role as a histological dye. It contains a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate." +5481969,"Cyclomorusin A is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has a role as a plant metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an extended flavonoid, an organic heteropentacyclic compound, a cyclic ketone and a polyphenol. It derives from a cyclomulberrin." +24848235,Triprolidine(1+) is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine. +56600268,"Rubiarboside G 28-al is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a diol, an aldehyde, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin." +32819,"3,6-dichlorocatechol is a dichlorocatechol in which the two chloro groups are located at positions 3 and 6. It is a conjugate acid of a 3,6-dichlorocatechol(1-)." +119058212,"N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine." +165130,CDP-ribitol is a nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of a CDP-ribitol(2-). +11715,"Bromoacetone is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has a role as a lachrymator. It derives from an acetone." +6440717,"Spiramycin I is a macrolide antibiotic produced by various Streptomyces species that is used to treat toxoplasmosis and various other infections of soft tissues. It has a role as a bacterial metabolite, an antibacterial drug and an antimicrobial agent. It is a macrolide, an ether, an aldehyde, a disaccharide derivative and a tertiary amino compound." +129900417,"(9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid." +9974249,NMNH is a nicotinamide mononucleotide that is obtained by addition of hydride to position 4 on the pyridine ring of NMN(+). It has a role as a metabolite. It derives from a NMN(+). It is a conjugate acid of a NMNH(2-). +70678970,"N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate." +6436606,Acrinathrin is a cyclopropanecarboxylate ester and an organofluorine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a diphenyl ether. +91825556,"6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate is an oxo monocarboxylic acid anion that is the conjugate base of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid. It is a conjugate base of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid." +46224596,"Colistimethate A is colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin A. It is a conjugate acid of a colistimethate A(5-)." +10324367,"Boceprevir is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a hepatitis C protease inhibitor, a peptidomimetic and an antiviral drug. It is a tripeptide and a member of ureas." +16723566,"Michaolide D is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a cyclic terpene ketone." +132282125,Oscr#12-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is a conjugate base of an oscr#12-CoA. +7239,"1,2-dichlorobenzene is a dichlorobenzene carrying chloro substituents at positions 1 and 2. It has a role as a hepatotoxic agent and a metabolite." +42638980,"5-bromo-8-methoxy-1-methyl-beta-carboline is a member of the class of beta-carboline that is 9H-beta-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes. It has a role as a metabolite, an antifungal agent, an antineoplastic agent and an antibacterial agent. It is a member of beta-carbolines, an organobromine compound, an aromatic ether and an alkaloid." +71298077,Beta-D-Galf-(1->4)-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactofyanosyl and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactofuranose and a N-acetyl-D-glucosamine. +17432,"Etridiazole is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxy groups, respectively. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has a role as an antifungal agrochemical and a nitrification inhibitor. It is an aromatic ether, a member of thiadiazoles, an organochlorine compound and a thiadiazole antifungal agent." +13456600,"15-acetyldeoxynivalenol is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It derives from a deoxynivalenol." +9548878,"9(S)-HPETE is a 9-HPETE in which the 9-hydroxy group has S stereochemistry. It has a role as a mouse metabolite. It derives from an icosa-5,7,11,14-tetraenoic acid. It is a conjugate acid of a 9(S)-HPETE(1-). It is an enantiomer of a 9(R)-HPETE." +138911113,(-)-(R)-19-hydroxytabersonine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-Hydroxytabersonine. +9901837,"Dihydromotuporamine C is a polyazaalkane that is azacyclopentadecane in which the amino proton is replaced by a 3-(3-aminopropylamino)propyl group. It has a role as a marine metabolite and an antineoplastic agent. It is a triamine, a primary amine, a secondary amine, a polyazaalkane and an azacycloalkane. It derives from a bis(3-aminopropyl)amine." +86289410,"Mutalomycin is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is a polyether antibiotic, a spiroketal, a 3-hydroxy monocarboxylic acid, a cyclic hemiketal and a member of oxolanes. It is a conjugate acid of a mutalomycin(1-)." +5312414,"(Z)-hexadec-11-enoic acid is a C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis." +2724093,"Lissamine fast yellow (acid form) is an arenesulfonic acid that is 2,5-dichloro-4-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, (4-sulfophenyl)diazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The disodium salt is the biological stain 'lissamine fast yellow'. It has a role as an allergen, a food colouring and a histological dye. It is a member of azobenzenes, a member of pyrazoles, a dichlorobenzene, a heteroaryl hydroxy compound and an arenesulfonic acid. It is a conjugate acid of a lissamine fast yellow(2-)." +70678567,"Heparosan N-sulfate L-iduronate polyanion is a carbohydrate acid derivative anion that is a polyanionic form of heparosan N-sulfate L-iduronic acid arising from global deprotonation of the carboxy and N-sulfo groups; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and a carboxylic acid anion. It is a conjugate base of a heparosan N-sulfate L-iduronic acid." +13830698,"1D-myo-inositol 2,4-bisphosphate is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 2 and 4. It derives from a myo-inositol." +11831,2-nitrofluorene is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene. +9853163,Subulatin is an alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and an alkyl caffeate ester. It derives from a trans-caffeic acid. +5460595,"Tetraoxidosulfate(.1-) is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.)." +53380302,"1,5-bis(diphospho)-1D-myo-inositol 3,4,6-trisphosphate is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. It derives from a myo-inositol." +5280650,Nonaprenyl diphosphate is a polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +11415826,"Microclavatin is a macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has a role as an antineoplastic agent and a coral metabolite. It is a diterpenoid, a macrocycle, an enone and an epoxide." +71768144,"2,3-dilinoleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It is a 2,3-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 1,2-dilinoleoyl-sn-glycerol." +44558876,Hexa-L-lysine monohydrobromide is a compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide. It is a hydrobromide and a poly(amide) macromolecule. +101708206,"(5E)-tetradecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5E)-tetradecenoic acid. It has a role as a rat metabolite. It is an 11,12-saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5E)-tetradecenoyl-CoA(4-)." +135911932,"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate is the 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin. It is a pterin phosphate, a member of neopterins and a dihydropterin. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-)." +14309394,"2-hydroxyvertixanthone is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8 and an oxo group at position 9. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and a methyl ester." +86289368,"(13Z,16Z)-docosadienoate is a long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosadienoate. It is a conjugate base of a (13Z,16Z)-docosadienoic acid." +132282540,Prostaglandin J3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J3. +6201,2-naphthaldehyde is a naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has a role as a mouse metabolite. +129900396,"(4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one is a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. It derives from a (1S,4R)-1-hydroxylimonen-2-one. It is an enantiomer of a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one." +25110930,"Hyemaloside C is a beta-D-glucoside compound having a a hexahydroxydiphenoyl (HHDP) group bridging over positions 4 and 6, galloyl groups at positions 2 and 3 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a beta-D-glucoside and a gallate ester. It derives from a hydroquinone O-beta-D-glucopyranoside." +75982,Diamino-poly(ethylene glycol) is a poly(ethylene glycol) terminated with -NH2 groups. It is a poly(ethylene glycol) derivative and a primary amino compound. +70698063,"Rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle." +22094,"Chloropropylate is an organochlorine acaricide, a member of monochlorobenzenes, a tertiary alcohol and an isopropyl ester. It has a role as a bridged diphenyl acaricide. It derives from a 4,4'-dichlorobenzilic acid." +160514,Cellobiotol is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a D-glucitol. +256737,"17-epiestriol is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen. It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane." +92503,"Vestitol is a member of the class of hydroxyisoflavans that is isoflavan substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. Isolated from Glycyrrhiza uralensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a plant metabolite and a phytoalexin. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan." +54584962,"Tephrocandidin A is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and a tertiary alcohol. It derives from a (2S)-flavanone." +122391354,Lithocholate sulfate(2-) is a steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3. It is a conjugate base of a lithocholic acid sulfate. +9546829,"1-octadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl (stearoyl) and (5E,8E,11E,14E)-eicosatetraenoyl respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from an octadecanoic acid." +86429,"Flufenacet is an aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of monofluorobenzenes, an aromatic amide and a member of thiadiazoles." +25212,Magnesium nitrate is the inorganic nitrate salt of magnesium. It has a role as a fertilizer. It is an inorganic nitrate salt and a magnesium salt. +134160302,"Alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence." +70679177,N-octadecanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and an octadecanoic acid. +10503812,"Arisugacin C is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione substituted at position 4a by a hydroxy and and at position 9 by 4-methoxyphenyl group (the 4aS,6aR,12aR,12bR stereoisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ketone, an aromatic ether and a delta-lactone." +65353,O(4)-methylthymine is a methylthymine in which the methyl group is located at the O4-position. It has a role as a human metabolite. It is an aromatic ether and a methylthymine. +61948,2-bromo-2-(bromomethyl)pentanedinitrile is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has a role as an allergen and a sensitiser. It is an organobromine compound and an aliphatic nitrile. +15894949,L-selenohomocysteine is a selenoamino acid that is the selenium analogue of L-homocysteine. It has a role as a mammalian metabolite. It is a tautomer of a L-selenohomocysteine zwitterion. +70697826,"Gutolactone is a quassinoid isolated from Simaba guianensis and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, an enoate ester and a secondary alpha-hydroxy ketone. It derives from a 3-methylbut-2-enoic acid." +92969,"4-nitrophenyl alpha-D-glucoside is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a member of nitrobenzenes, a monosaccharide derivative and an alpha-D-glucoside. It derives from a 4-nitrophenol." +11102033,"4,4'-diapolycopenedial is an apo carotenoid, the dialdehyde formed from 4,4'-diapolycopene. It is an apo carotenoid, a dialdehyde and an enal. It derives from a hydride of a 4,4'-diapolycopene." +56599867,"Rubiarbonone E 19-acetate is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an enone, an acetate ester, a diol, a cyclic terpene ketone and a pentacyclic triterpenoid." +440507,"3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid is a steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position. It is a steroid acid, a 3beta-hydroxy steroid and a hydroxy monocarboxylic acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate. It derives from a hydride of a 5alpha-cholestane." +25202270,"3',4',5-trihydroxy-3-methoxyflavon-7-olate is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3',4',5,7-tetrahydroxy-3-methoxyflavone." +16122514,Asn-Asn is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine. +2206,"Antipyrine is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant." +151193,"Vatalanib succinate is a succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a vatalanib." +9447,"5-chlorosalicylic acid is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate." +45101966,3''-deamino-3''-hydroxykanamycin C is a kanamycin that is kanamycin C in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin C. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin C(3+). +5381287,"Pederin is a polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent. It has a role as a bacterial metabolite, a vesicant, an antineoplastic agent and an antimitotic. It is a polyketide, a cyclic ketal, a diol, a member of oxanes, a secondary alcohol and a secondary carboxamide." +7797,Ethyl heptanoate is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It derives from a heptanoic acid. +12310779,L-galactonic acid is a galactonic acid compound having L-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-galactonate. It is an enantiomer of a D-galactonic acid. +44419680,"(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-arabinopyranoside is a triterpenoid saponin isolated from Myrsine australis and Ardisia japonica and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a tetrasaccharide derivative and a bridged compound." +7923,Maleic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of furans. +67706172,N-acetyl-L-methionyl-L-phenylalanine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-phenylalanine. It is an acetamide and a dipeptide. +6420258,Ethyl 5-hexenoate is the fatty acid ethyl ester of 5-hexenoic acid. It has a role as a flavouring agent and a metabolite. +6998029,Ala-Gly is a dipeptide formed from L-alanyl and glycine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gly zwitterion. +11755172,"Tubelactomicin A is a 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocardia sp.MK703-102F1 It has a role as a metabolite, an antimicrobial agent and an antitubercular agent. It is a macrolide, a monocarboxylic acid and a secondary alcohol." +11966188,"3-hydroxyisovaleryl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxyisovaleric acid. It is a conjugate acid of a 3-hydroxyisovaleryl-CoA(4-)." +70679169,N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +11292,"Pararosaniline is a hydrochloride that is the monohydrochloride of 4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a pararosaniline(1+)." +173909,"Hawkinsin is a cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has a role as a biomarker and a human urinary metabolite. It is a dicarboxylic acid, a cysteine derivative, a cycloalkene, a diol, a tertiary allylic alcohol and a secondary allylic alcohol." +46878363,"Ethambutol dihydrochloride is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has a role as an antitubercular agent. It contains an ethambutol." +155497,"Isopatulin is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol." +15517793,"Clavaldehyde is an organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is an enal, an organic heterobicyclic compound, a beta-lactam and an oxo monocarboxylic acid. It is a conjugate acid of a clavaldehyde(1-)." +6427004,Ala-Thr is a dipeptide formed from L-alanyl and L-threonine residues. It has a role as a metabolite. It is a tautomer of an Ala-Thr zwitterion. +25200609,Taurolithocholic acid sulfate(2-) is a steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid sulfate. +442687,Mahuannin D is a proanthocyanidin isolated form Ephedra sinica. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan. +5282253,"Domoic acid is an L-proline derivative produced by the diatomic algal genus of Pseudo-nitzschia and other related species that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is an analogue of kainic acid and is the neurotoxin associated with amnesic shellfish poisoning (ASP). It has a role as a neurotoxin, a marine metabolite, a hapten and a neuromuscular agent. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid." +50905868,"8-C-alpha-L-arabinopyranosyl-7-O-beta-D-glucopyranosylnaringenin is a glycosyloxyflavone and a flavone C-glycoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage and a alpha-L-arabinopyranosyl residue at position 8. It has been isolated from the roots and leaves of Petrorhagia velutina. It has a role as a plant metabolite. It is a glycosyloxyflavone, a flavone C-glycoside, a dihydroxyflavone and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +167232,Periodate is a monovalent inorganic anion obtained by deprotonation of periodic acid. It is a monovalent inorganic anion and an iodine oxoanion. It is a conjugate base of a periodic acid. +122164868,"12-HEPE is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. It has a role as a mouse metabolite. It is a conjugate acid of a 12-HEPE(1-)." +163116,"Desmethylranitidine is a member of the class of furans that is a metabolite of ranitidine in rats and humans. It has a role as a drug metabolite, a rat metabolite and a human urinary metabolite. It is a C-nitro compound, a secondary amino compound, a member of furans and an organic sulfide." +11657756,"1S,6R-di(2-)methylbutanoyloxy-4S-hydroxy-8S-benzoyloxy-9R-(3-)furancarbonyloxy-13-acetyloxy-beta-dihydroagarofuran is a dihydroagarofuran sesquiterpenoid that is beta-dihydroagarofuran substituted by methylbutanoyloxy groups at positions 1 and 6, a hydroxy group at position 4, a benzoyloxy group at position 8, a furancarbonyloxy group at positon 9 and an acetyloxy group at position 13. Isolated from Euonymus nanoides, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a dihydroagarofuran sesquiterpenoid, a bridged compound, a cyclic ether, an acetate ester and a benzoate ester. It derives from a 3-furoic acid and a 2-methylbutyric acid." +25201122,Isonocardicin C dizwitterion is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of isonocardicin C; major species at pH 7.3. It is a tautomer of an isonocardicin C. +124079410,"2-(5-amino-4-cyano-1H-imidazol-1-yl)benzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is an aminoimidazole, a member of benzoic acids, a nitrile and a primary amino compound." +75256,"Pentafluorobenzoyl chloride is the acid chloride of pentafluorobenzoic acid. It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography. It has a role as a chromatographic reagent. It is an acyl chloride and a perfluorinated compound. It derives from a pentafluorobenzoic acid." +13932394,"1-(4-hydroxy-3,5-dimethoxyphenyl)ethanol is a member of the class of benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a hydroxy group at position 4 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols." +57681561,"Indacaterol(1+) is an organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an indacaterol." +2345,"Benzyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It derives from a benzoic acid." +91972196,Galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate is a lipid A where the free primary hydroxy group of lipid A has a branched nonasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-). +3013918,3-methylmalate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a 3-methylmalic acid. +91858386,Beta-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp is a glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. +152839,"Mollicellin B is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, a Chaetomium metabolite and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a member of phenols." +44558864,"2-[(2-{[2-({2,4-dinitro-5-[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-ylamino]phenyl}amino)ethyl]amino}-2-oxoethoxy)acetamido]ethyl 1,2-dipalmitoylglycero-3-phosphate is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is a member of aminoxyls and a glycerophospholipid." +135857568,"Biotripyrrin-a is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 2, 7 and 13 with a vinyl group at position 3. It derives from a hydride of a tripyrrin." +5280967,"(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is (2E,4Z)-7-methyl-2,4-octadienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It is an alpha,beta-unsaturated monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a 6-oxo monocarboxylic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate." +86290215,"3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has a role as a bacterial metabolite. It is a carbobicyclic compound, a 5-hydroxy monocarboxylic acid, an alicyclic ketone, an oxo monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate. It derives from a hydride of a hydrindane." +6538274,Trans-9-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-9-octadecenoic acid. It is a conjugate acid of a trans-9-octadecenoyl-CoA(4-). +53493584,"Fatsicarpain F is a pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, an ether and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +25242251,"18-oxoresolvin E1 is a nonclassic icosanoid that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid carrying two hydroxy groups at positions 5 and 12 as well as an oxo group at position 18. It has a role as a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 18-oxoresolvin E1(1-)." +56927812,"Ferrozine monosodium salt is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has a role as an iron chelator. It contains a ferrozine(2-)." +1795,"Ethylisopropylamiloride is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organochlorine compound, a tertiary amino compound, a member of pyrazines and a monocarboxylic acid amide. It derives from an amiloride." +9543244,"(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol is a cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons. It is a cyclohexadienediol and an organochlorine compound. It derives from a 1,2,3,4-tetrachlorobenzene." +880,"Methylglyoxal is a 2-oxo aldehyde derived from propanal. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo aldehyde and a member of propanals." +25202905,6-O-methylnorlaudanosolinium is conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a 6-O-methylnorlaudanosoline. +119058200,"(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 5S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate." +3081545,"Apramycin is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside." +5859,"Famphur is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an anthelminthic drug. It derives from a 4-hydroxy-N,N-dimethylbenzenesulfonamide." +12620,Docosan-1-ol is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane. +24892783,"9-ribosyl-trans-zeatin 5'-diphosphate is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It derives from an ADP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-diphosphate(3-)." +440431,D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate is a member of sn-glycerol 3-phosphates and a member of imidazoles. It has a role as an Escherichia coli metabolite. It derives from a glycerol. It is a conjugate acid of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-). +66950,"2-amino-4-hydroxypyrimidine is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is a pyrimidone, an aminopyrimidine and a pyrimidine nucleobase." +9934,"Thioproline is a sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has a role as a hepatoprotective agent, an antioxidant and an antidote. It is a sulfur-containing amino acid, a thiazolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a thioproline zwitterion." +5289489,"ToTo-1(4+) is the tetracation of ToTo-1 dye. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion, a cyanine dye and a quaternary ammonium ion." +13042283,"20-oxo-5-O-beta-mycaminosyltylactone is a macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic, a monosaccharide derivative, an aldehyde and a tertiary amino compound. It derives from a tylactone." +122198244,"Pyranonigrin H is a member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole, a primary alcohol and a cyclic ketone." +101129329,"Ditetradecanoyl phosphatidylglycerol(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol." +86289167,"(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid." +25246031,"2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-) is dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate." +111026,N-methylbutan-2-amine is a secondary aliphatic amine that is sec-butylamine substituted by a methyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a sec-butylamine. +70678960,Eurysterol B(1-) is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol B hydrogen sulfate. It is a conjugate base of a eurysterol B sulfonic acid. +87251,Methanesulfinic acid is an organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group. It is a conjugate acid of a methanesulfinate. +71714410,"2,4-D choline is a quaternary ammonium salt resulting from the reaction of 2,4-D with choline. It is a post-emergence herbicide used for selective control of broadleaf weeds. It has a role as a phenoxy herbicide, a synthetic auxin and an agrochemical. It contains a (2,4-dichlorophenoxy)acetate." +6215,"Fluocinolone acetonide is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone." +14278030,"1,4-dihydroxy-6-naphthoic acid is a naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a monocarboxylic acid, a member of naphthalenediols and a naphthohydroquinone. It is a conjugate acid of a 1,4-dihydroxy-6-naphthoate." +24848344,Pramipexole(2+) is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of a pramipexole. +86289909,"1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)." +5802,5-bromouracil is a pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has a role as a mutagen. It is a member of pyrimidines and a nucleobase analogue. It derives from a uracil. +22469,N-acetoxy-2-acetamidofluorene is a 2-acetamidofluorene compound in which the parent 2-acetamidofluorene is substituted on nitrogen by an acetoxy group. It has a role as a carcinogenic agent and a mutagen. +10096344,"Linagliptin is a xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a member of quinazolines and an aminopiperidine. It derives from a 7H-xanthine." +1794,"5-(N,N-hexamethylene)amiloride is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride." +50909859,Anileridine(2+) is a piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine. It is a conjugate acid of an anileridine. +93556,"5,6-dihydrothymine is a pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It derives from a thymine." +56927978,"(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-)." +46906053,"D-glycero-beta-D-manno-heptose 1,7-bisphosphate is d-glycero-beta-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-)." +86289083,UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) is trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a peptide anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine. +107541,"4-oxo-L-proline is the L-enantiomer of 4-oxoproline. It is a 4-oxoproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 4-oxo-L-proline zwitterion." +25203213,"Delphinidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of delphinidin; major species at pH 7.3. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate base of a delphinidin." +3014064,"4-hydroxypropofol is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It derives from a propofol." +5320861,"Quercetin-3-O-beta-D-xylopyranoside is a quercetin O-glycoside that is quercetin attached to a beta-D-xylopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone, a xylose derivative and a monosaccharide derivative." +10986154,Hypodiboric acid is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4). +84029,"Clarithromycin is the 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis. It has a role as an antibacterial drug, a protein synthesis inhibitor, an environmental contaminant and a xenobiotic." +92727,"Lopinavir is a dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It is a member of amphetamines and a dicarboxylic acid diamide." +5736,"Zotepine is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic." +132282463,Oscr#26-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. It derives from an oscr#26. It is a conjugate acid of an oscr#26-CoA(4-). +118987313,N-henicosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid. +10484,Ethanethioic S-acid is a thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is a tautomer of an ethanethioic O-acid. +72551479,"(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-)." +97663,"Beta-L-aspartylhydroxamic acid is a non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4. It is a hydroxamic acid, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a beta-L-aspartylhydroxamic acid zwitterion." +5282095,"5-hydroxyconiferyl alcohol is a phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups while that at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a catechol, a phenylpropanoid and a member of guaiacols. It derives from a cinnamyl alcohol." +6426854,O-tetradecanoylcarnitine is an O-acylcarnitine having tetradecanoyl (myristoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and a tetradecanoate ester. +58539301,"HG-10-102-01 is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, a monocarboxylic acid amide, an organochlorine compound, a secondary amino compound and an aromatic ether." +589098,Methyl indole-3-carboxylate is the methyl ester of indole-3-carboxylic acid. It has a role as a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-carboxylic acid. +443200,"4-CDP-2-C-methyl-D-erythritol 2-phosphate is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-)." +442530,"Ochratoxin A is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. It has a role as a calcium channel blocker, a mycotoxin, a nephrotoxin, a carcinogenic agent, a teratogenic agent, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, an organochlorine compound, a member of isochromanes, a monocarboxylic acid amide and a N-acyl-L-phenylalanine. It derives from an ochratoxin alpha." +101096301,L-erythrulose 4-phosphate is a ketotetrose phosphate that is L-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 4-phosphate(2-). It is an enantiomer of a D-erythrulose 4-phosphate. +5460271,3-dehydroquinate is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (-)-quinate. It is a conjugate base of a 3-dehydroquinic acid. +91846154,D-Manp-(1->5)-D-Araf is a glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. It is a glycosylarabinose and a partially-defined glycan. It derives from a D-mannopyranose and a D-arabinofuranose. +70678565,Dermatan 6'-sulfate is a mucopolysaccharide consisting of dermatan with sulfate substituents at the 6'-position of the N-acetylgalactosamines. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan 6'-sulfate anion. +10498463,"Monotesone A is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of 3'-hydroxyflavanones and a trihydroxyflavanone. It derives from a (2S)-flavanone." +69980,"2,5-diformylfuran is a member of the class of furans carrying two formyl substituents at positions 2 and 5. It is a member of furans, an arenecarbaldehyde and a dialdehyde." +9852119,"Thiomarinol C is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound." +134160263,"S-[9-(methylthio)nonylhydroximoyl]-L-cysteine is an S-substituted L-cysteine in which the thiol hydrogen of L-cysteine has been replaced by a 9-(methylthio)nonylhydroximoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a N-hydroxyimidothioate, a S-substituted L-cysteine and a methyl sulfide." +91825644,Egualen(1-) is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen. +5312574,"(5Z,9Z)-5,9-hexacosadienoic acid is a polyunsaturated fatty acid that is hexacosanoic acid carrying double bonds at positions 5 and 9 respectively (the 5Z,9Z-isomer). It is a polyunsaturated fatty acid, a straight-chain fatty acid, a very long-chain fatty acid and an olefinic fatty acid." +16680371,"23-hydroxytubocapsanolide A is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A." +44260126,"N-[(15Z)-tetracosenoyl]sphing-4-enine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin 42:2, a sphingomyelin d18:1 and a N-tetracosenoylsphingosine-1-phosphocholine. It derives from a (15Z)-tetracosenoic acid." +7684,4-acetamidotoluene is a member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It is a member of toluenes and a member of acetamides. It derives from a p-toluidine. +134160301,"Alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence." +26444,"2-amino-5-ethyl-1,3,4-thiadiazole is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an amino group at position 2 and an ethyl group at position 5 respectively. It is an aromatic amine and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole." +134814701,"15,16-epoxydolabrene is a tricyclic diterpenoid that is dolabradiene in which vinyl substituent has undergone oxidation to give the corresponding epoxide. It is an epoxide, an olefinic compound and a tricyclic diterpenoid. It derives from a dolabradiene." +57339219,"4,10-dihydroxyperylene-3,9-dione is a perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10. It is a member of perylenes and a diketone." +54675858,Vanillate is a methoxybenzoate that is the conjugate base of vanillic acid. It has a role as a plant metabolite. It is a methoxybenzoate and a monohydroxybenzoate. It is a conjugate base of a vanillic acid. +119058138,"[4)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 2." +25244587,UDP-alpha-D-galacturonate(3-) is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is a conjugate base of an UDP-alpha-D-galacturonic acid. +129320470,"[4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-) is a (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate." +52921891,"(18S)-resolvin E2 is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E2(1-)." +7098628,Taurocyamine zwitterion is zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is a tautomer of a taurocyamine. +10985677,"Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide." +74128,(2-naphthyl)methanol is a naphthylmethanol that is methanol in which one of the methyl hydrogens has been replaced by a (2-naphthyl) group. It has a role as a xenobiotic metabolite and a mouse metabolite. +54685637,Dihydroxyfumarate(2-) is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid. It derives from a fumarate(2-). It is a conjugate base of a dihydroxyfumaric acid. +5283162,"12-oxo-ETE is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-ETE(1-)." +86583492,Dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate is an amino sugar phosphate that is 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-). +10152,"Erythroglaucin is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 4 and 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Chaetomium globosum and other fungal species. It has a role as a fungal metabolite and a Chaetomium metabolite. It is an aromatic ether and a trihydroxyanthraquinone." +19522,"Azophloxine is an organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye. It contains a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate." +7655,Phenethyl isobutyrate is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It derives from a 2-phenylethanol and an isobutyric acid. +11558520,"Phoyunbene B is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 4' and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a polyphenol and a stilbenoid." +14345,"3,4,5-trimethoxyacetophenone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It derives from an acetophenone." +95695,"5-methoxysalicylaldehyde is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It derives from a salicylaldehyde." +71665428,"Resolvin D3 is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid." +10476720,"1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoate. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine." +51041313,"Combretanone F is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane." +5460945,L-histidinium(2+) is the L-enantiomer of histidinium(2+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinium(1+). It is an enantiomer of a D-histidinium(2+). +90659071,(5Z)-tetradecenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z)-tetradecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It derives from a (7Z)-3-oxohexadecenoyl-CoA(4-). It is a conjugate base of a (5Z)-tetradecenoyl-CoA. +51372725,"2,4-diacetylphloroglucinol(1-) is a phenolate anion that is the conjugate base of 2,4-diacetylphloroglucinol, obtained by deprotonation of one of the two hydroxy groups at position 1 and 5. Major microspecies at pH 7.3. It has a role as an antifungal agent. It is a conjugate base of a 2,4-diacetylphloroglucinol." +7092,6-methylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a fragrance and an allergen. +15883,"(2-nitrophenoxy)acetic acid is a monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is a monocarboxylic acid, a C-nitro compound and an aromatic ether." +5282311,"N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine is an N-acylsphingosine in which the ceramide N-acyl group is specified as 30-[(9Z,12Z)-octadeca-9,12-dienoyloxy]triacontanoyl. It is a N-acylsphingosine and an omega-linoleoyloxy-O-ultra-long chain acylceramide." +44276054,"Debromoaplysiatoxin is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, an organic heterotricyclic compound and a spiroketal." +440316,"9,11alpha-epoxypregn-4-ene-3,20-dione is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an epoxy steroid. It derives from a hydride of a pregnane." +53239767,Soyasapogenol E 3-O-beta-glucuronide is a saponin that is the 3-O-beta-glucuronide of soyasapogenol E. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol E. It is a conjugate acid of a soyasapogenol E 3-O-beta-glucuronate. +3080614,"N-oxalylglycine is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is an amino dicarboxylic acid and a N-acylglycine." +90657204,"N,N-dihydroxy-L-dihomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxydihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-dihomomethioninate." +65617,(S)-camphorsulfonic acid is the S enantiomer of camphorsulfonic acid. It is a conjugate acid of a (S)-camphorsulfonate. It is an enantiomer of a (R)-camphorsulfonic acid. +15762008,"Triptobenzene A is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic terpene ketone, a tricyclic diterpenoid, a member of phenols and a primary alcohol." +71581208,N-hexacosanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base. +54797,"Zofenopril(1-) is a monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenopril." +5494441,"(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid is a diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43. It has a role as a fungal metabolite. It is a diester and a (3R)-3-hydroxybutanoic acid oligomer. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate." +42638973,"Schisanwilsonene A is a sesquiterpenoid isolated from Schisandra wilsoniana and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a sesquiterpenoid, a diol, a primary alcohol and a tertiary alcohol." +70697805,"Kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a steroid ester, a deoxy oligosaccharide derivative, a methyl ketone, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +7080,Tetracene is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of tetracenes. +439316,"L-dopaquinone is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a human metabolite and a mouse metabolite. It is a L-phenylalanine derivative and a member of 1,2-benzoquinones. It is a tautomer of a L-dopaquinone zwitterion." +23111554,"Poly(D,L-lactic acid-co-glycolic acid) is a copolymer composed of 2-hydroxypropanoyl and 2-hydroxyacetyl units. It is a copolymer macromolecule and a polyester macromolecule." +25201625,N-benzyl-9-(alpha-D-glucosyl)adenine is an N-glycosyl compound that is N-benzyladenine in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a 6-alkylaminopurine and a N-glycosyl compound. It derives from an adenine. +13884415,"2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-4-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is an imidazolone and a member of benzoic acids." +70679044,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine linked (1->4) and (1->6); beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc with alpha anomeric configuration at the reducing-end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc." +86289752,"Icas#17 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,10R)-10-hydroxyundec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#17 and a (2E,10R)-10-hydroxyundec-2-enoic acid." +91696,"Traseolide is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as an odorant receptor agonist and a fragrance. It is a member of indanes, a methyl ketone and an aromatic ketone." +52929750,1-lauroyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1-lauroyl-sn-glycerol 3-phosphate(2-). +176918,"Rubrofusarin B is a benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether. It has a role as an Aspergillus metabolite. It is a benzochromenone, an aromatic ether, a member of phenols, a polyketide and a naphtho-gamma-pyrone. It derives from a rubrofusarin. It is a conjugate acid of a rubrofusarin B(1-)." +5283539,Tetralinoleoyl cardiolipin is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-). +64983,"Ro 5-3335 is a 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has a role as an antineoplastic agent, an anti-HIV-1 agent, a RUNX1 inhibitor and a HIV-1 Tat inhibitor. It is a 1,4-benzodiazepinone, an organochlorine compound and a member of pyrroles." +4116,"Methoxyflurane is an ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl. It has a role as an inhalation anaesthetic, a non-narcotic analgesic, a hepatotoxic agent and a nephrotoxic agent. It is an organofluorine compound, an organochlorine compound and an ether." +426328,"2-(chloromethyl)-4,5-dihydroimidazole is an imidazoline that is 4,5-dihydroimidazole bearing a chloromethyl substituent at position 2. It is a member of imidazolines and an organochlorine compound." +92136143,"TTT-3002 is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 3-amino-N,2-dimethyloxolane-3-carboxamide (the 2R,3R,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a gamma-lactam, a hemiaminal, an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide, a primary amino compound and a bridged compound." +46173749,Lipid II is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of a lipid II(3-). +9543155,"2,3-dihydroxy-2-methylpropanoate is a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a 2,3-dihydroxy-2-methylpropanoic acid." +65108,Squaric acid dibutyl ester is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It derives from a squaric acid. +21998475,"3-hydroxyicosanoate is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxyicosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a 3-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It derives from an icosanoate. It is a conjugate base of a 3-hydroxyicosanoic acid." +24778948,1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:5 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:5 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid. +5459792,(S)-malate(2-) is an optically active form of malate having (S)-configuration. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-malic acid. It is an enantiomer of a (R)-malate(2-). +1470,"2'-hydroxyneobavaisoflavanone is a hydroxyisoflavanone that is 2,3-dihydroneobavaisoflavone with an additional hydroxy group at position 2'. Isolated from Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It derives from a neobavaisoflavone." +40619124,"Steviol(1-) is a monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is a conjugate base of a steviol." +71627248,1-icosanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-sn-glycero-3-phosphate. +24778638,1-tetradecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 in which the acyl groups at positions 1 and 2 are tetradecanoyl and docosanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid. +6327657,"Fentin hydroxide is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has a role as an acaricide and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane." +13898,Dibenzothiophene 5-oxide is a member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene. +87094728,3-hydroxydecanoyl-CoA is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 3-hydroxydecanoyl-CoA(4-). +9547179,1-stearoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as stearoyl (octadecanoyl). It has a role as a metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphate(2-). +49831805,"(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol." +7048,2-nitroanisole is a member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent. +3009,Eflornithine is a fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has a role as a trypanocidal drug. It is a fluoroamino acid and an alpha-amino acid. It derives from an ornithine. +135885218,DY-633(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome. +86289329,"1,2-dioleoyl-3-lauroyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as lauroyl. It is a triacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid and a dodecanoic acid." +5282942,"(9Z)-12-hydroxyoctadec-9-enoic acid is a hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid, a hydroxy monounsaturated fatty acid, a homoallylic alcohol and a secondary alcohol. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-hydroxyoctadec-9-enoate." +53477657,"Ethanolamine-P-6-alpha-Man-(1->2)-alpha-Man-(1->6)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)]-alpha-Man-(1->4)-alpha-GlcN-(1->6)-inositol-1,2-cyclic phosphate is a myo-inositol cyclic phosphate that consists of 1D-myo-inositol 1,2-cyclic phosphate having an octasaccharide moiety made up from four alpha-galactosyl residues, three alpha-mannosyl residues and one alpha-glucosaminyl residue, which at the reducing end is attached at position 6 via a glycosidic linkage. It is a glycoside, a myo-inositol cyclic phosphate and a carbohydrate derivative. It derives from a myo-inositol." +21124401,"3,4-dihydroxyphenylpyruvate is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydroxyphenylpyruvic acid." +439763,Taurolithocholic acid is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It derives from a lithocholic acid. It is a conjugate acid of a taurolithocholate. +44516822,Dabrafenib mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. It has a role as an antineoplastic agent and a B-Raf inhibitor. It contains a dabrafenib. +17811,4-(2-hydroxy-5-methylphenylazo)acetanilide is an azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group. It has a role as a dye and an allergen. It is a monocarboxylic acid amide and a member of azobenzenes. It derives from an azobenzene. +53478191,"1-icosanoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where icosanoyl and oleoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an icosanoic acid." +44140616,Cy7 dye is a C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine. +21122964,DCDP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCDP. +5320623,"Plantaginin is a glycosyloxyflavone that is scutellarein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a scutellarein." +53477833,"O-icosanoylcarnitine is an O-acylcarnitine having icosanoyl (arachidoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +9943049,Thr-His is a dipeptide composed of L-threonine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-histidine. +5931,4-methylaminophenol is the phenol that is the N-methyl derivative of 4-aminophenol. It has a role as an allergen. It derives from a 4-aminophenol. +5236877,"Dipymetitrone is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has a role as an antifungal agrochemical. It is an organic heterotricyclic compound, a dicarboximide fungicide, an organosulfur pesticide, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound. It derives from a maleimide." +56955937,"[4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[beta-D-Gal3(or 2)OHb-(1->3)-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronate residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two non-stoichiometric O-acetyl groups and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns." +118797949,N-icosanoyl-14-methylhexadecasphinganine is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from an icosanoic acid. +139036282,"Rebaudioside B(1-) is a diterpene glycoside, a beta-D-glucoside, a bridged compound, an ent-kaurane diterpenoid and a tetracyclic diterpenoid. It has a role as a sweetening agent." +56640146,"Dasabuvir is a member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It is a member of naphthalenes, a sulfonamide, an aromatic ether and a pyrimidone. It derives from a uracil." +46926551,3-octanoyl-sn-glycerol is a 3-acyl-sn-glycerol that has octanoyl as the 3-acyl group. It is a 1-monooctanoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-octanoyl-sn-glycerol. +16126799,N-acetyl-D-glucosaminate is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a N-acetyl-D-glucosaminic acid. +46235676,"2-hydroxypalmitoleic acid is a 2-hydroxy fatty acid that is (9Z)-hexadecenoic acid which is substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a palmitoleic acid. It is a conjugate acid of a 2-hydroxypalmitoleate." +20054813,"Aconine is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a NF-kappaB inhibitor and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a pentol, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane." +44421647,"Cabralealactone is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone." +151009,6-O-methyl-D-glucose is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group. It derives from an aldehydo-D-glucose. +16127256,"Streptoverticillin is a carbazole alkaloid that is 9H-carbazole substituted by a methyl group at position 2, methoxy groups at positions 3 and 4 and a (2S)-2-hydroxypropyl group at position 1. Isolated from mycelial solid culture of Streptoverticillium morookaense, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a carbazole alkaloid, an aromatic ether and a secondary alcohol. It derives from a hydride of a 9H-carbazole." +7997,Propyl acetate is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol. +819132,3-amino-4-iodopyridine is an aminopyridine that is 3-aminopyridine carrying an additional iodo substituent at postion 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aminopyridine and an organoiodine compound. +86289696,"Ascr#25 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,14R)-14-hydroxypentadec-2-enoic acid. It is a conjugate acid of an ascr#25(1-)." +5280602,"6-O-sinapoyl-D-glucono-1,5-lactone is the 6-O-sinapoyl derivative of D-glucono-1,5-lactone. It has a role as a plant metabolite. It derives from a D-glucono-1,5-lactone and a trans-sinapic acid." +1073012,Ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-methylglycyl}piperazine-1-carboxylate is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a carbamate ester. +249699,"2-(4-ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a tetramethoxyflavone that is flavone substituted by am ethoxy group at position 4' and methoxy groups at positions 5, 6, 7 and 8. It derives from a flavone." +5166,"SB-239063 is a member of the class of imidazoles carrying 4-hydroxycyclohexyl, 4-fluorophenyl and 2-methoxypyrimidin-4-yl substituents at positions 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclohexanols, a member of imidazoles, a member of pyrimidines, an aromatic ether, a member of monofluorobenzenes and a secondary alcohol." +578495,Methyl-4-acetoxybenzoate is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4. It is a benzoate ester and a member of phenyl acetates. +70680275,"2-oxoglutaryl-CoA(5-) is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 2-oxoglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxoglutaryl-CoA." +10631,"Medroxyprogesterone is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone." +9548904,"Futokadsurin A is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a member of methoxybenzenes, a member of oxolanes and a member of phenols." +13875741,"Nimbocinol is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a tetracyclic triterpenoid and a limonoid." +129900390,"(5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate. It is a conjugate base of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate." +52921615,"Beta-D-Galp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is an amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6). It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +91743,"2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. It is an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a carboxylic ester. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a 2-ethoxyethanol." +20485,"Tabersonine is a monoterpenoid indole alkaloid with cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an alkaloid ester, a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of a tabersoninium(1+)." +56673402,"(+)-(7R,7'R,7''R,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a primary alcohol, a secondary alcohol and a dimethoxybenzene." +135398697,5-hydroxy-2-furoyl-CoA is the S-(5-hydroxy-2-furoyl) derivative of coenzyme A. It derives from a 2-furoyl-CoA. It is a conjugate acid of a 5-hydroxy-2-furoyl-CoA(5-). +5283560,"Sphingosine 1-phosphate is a phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1 It has a role as a vasodilator agent, a sphingosine-1-phosphate receptor agonist, a signalling molecule, a T-cell proliferation inhibitor and a mouse metabolite. It derives from a sphingosine. It is a conjugate acid of a sphingosine 1-phosphate(1-)." +102481644,"Glucolepidiin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like." +135926579,"GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose is a GDP-sugar having 4-dehydro-3,6-dideoxy-alpha-D-mannose as the sugar fragment. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-)." +21158560,"Alcuronium is an indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant. It has a role as a muscle relaxant." +193417,3-O-beta-D-galactopyranosyl-D-arabinose is a glycosylarabinose consisting of aldehydo-D-arabinose having a beta-D-galactopyranosyl residue at the 3-position. It is a tautomer of a beta-D-Gal-(1->3)-D-Ara. +124202357,"S-octanoyl-L-cysteine is an L-cysteine derivative obtained by formal condensation of the carboxy group of octanoic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a non-proteinogenic L-alpha-amino acid and a thioester. It derives from an octanoic acid." +5360835,"Gallium atom is a metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq." +135508568,"DDM-838 is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen. It has a role as an antigen. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a monocarboxylic acid amide." +56927765,"Perakine is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan." +7855572,(1S)-1-phenylethanaminium is an ammonium ion resulting from the protonation of the amino group of (S)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1S)-1-phenylethanamine. It is an enantiomer of a (1R)-1-phenylethanaminium. +9852353,"4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide is a benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is a benzocycloheptapyridine, a N-acylpiperidine, a heteroarylpiperidine, an organochlorine compound, an organobromine compound and a member of ureas." +11349,Flavonol is a monohydroxyflavone that is the 3-hydroxy derivative of flavone. It is a monohydroxyflavone and a member of flavonols. It is a conjugate acid of a flavonol(1-). +102515003,"4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol is a 3beta-sterol that is 5alpha-stigmasta-7,24(28)-dien-3beta-ol which is substituted at the 4alpha position by a hydroxymethyl group and in which the 24(28) double bond has Z configuration. It is a 3beta-sterol, a member of phytosterols and a Delta(7)-sterol. It derives from a (Z)-24-ethylidenelophenol." +12967,"N-ethyl-N-nitrosourea is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has a role as an alkylating agent, a mutagen, a carcinogenic agent and a genotoxin. It derives from a urea." +3083547,"Flufenpyr is a ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a monocarboxylic acid, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes." +3034285,"Azoxystrobin is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant, an antifungal agrochemical and a quinone outside inhibitor. It is a nitrile, an aryloxypyrimidine, an enoate ester, an enol ether, a methyl ester and a methoxyacrylate strobilurin antifungal agent." +9834371,Thr-Pro is a dipeptide formed from L-threonine and L-proline residues. It has a role as a metabolite. It derives from a L-threonine and a L-proline. +25010747,Omega-(methylsulfanyl)-(E)-alkanal oxime is an aliphatic aldoxime which is substituted at the omega position by a methylsulfanediyl group and in which the oxime moiety has E configuration. It is an aliphatic aldoxime and a methyl sulfide. +12463482,Thiobenzaldehyde is a thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is a thioaldehyde and a member of benzenes. It derives from a hydride of a toluene. +81964,2-phenylethyl pentanoate is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It derives from a valeric acid and a 2-phenylethanol. +87055782,Alpha-psychosine is a glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. It derives from a sphing-4-enine and a sphingosine. +5487001,D-alanyl-(R)-lactic acid is a D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine. It is a depsipeptide and a D-alanyl ester. It derives from a (R)-lactic acid. It is a tautomer of a D-alanyl-(R)-lactic acid zwitterion. +128563,Salvinorin A is an organic heterotricyclic compound and an organooxygen compound. It has a role as a metabolite and a oneirogen. +69507,Keto-D-fructose 6-phosphate is the open chain form of D-fructose 6-phosphate. It derives from a D-fructose. It is a conjugate acid of a D-fructose 6-phosphate(2-). +70679242,"15-methylhexadecasphing-4-enine 1-phosphate(1-) is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphing-4-enine, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphing-4-enine 1-phosphate." +71581129,"(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA." +638022,(S)-atropinium is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-atropine. +11561034,"9-ribosyl-trans-zeatin 5'-monophosphate is a purine ribonucleoside 5'-monophosphate that is AMP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is an adenosine 5'-phosphate, a purine ribonucleoside 5'-monophosphate and a N-glycosylzeatin. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-phosphate(2-)." +68983684,Beta-D-galactosyl-(1<->1')-N-octadecanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid. +20843358,Glucolimnanthin(1-) is an aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group. It derives from a glucotropeolin. It is a conjugate base of a glucolimnanthin. +9605258,"(dioxido)trioxidophosphate(.2-) is an inorganic radical anion, a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a (dioxido)hydroxidodioxidophosphate(.1-)." +71728405,"A8dT5A8 is an oligonucleotide comprised of a sequence of eight adenosine, five thymidine and a further eight adenosine residues connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyadenosine 5'-monophosphate residue and a thymidine 5'-monophosphate residue." +56959087,"Naloxegol is an organic heteropentacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation. It has a role as a mu-opioid receptor antagonist and a cathartic. It is an organic heteropentacyclic compound, a member of phenols, an aromatic ether, a tertiary alcohol and a polyether. It derives from a naloxone. It derives from a hydride of a morphinan." +13922191,"2',2'-difluoro-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and an organofluorine compound." +9570252,"Mitoguazone hydrochloride is a hydrochloride obtained by combining mitoguazone with two molar equivalents of hydrochloric acid. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone(2+)." +5281673,"Myricitrin is a glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. It has a role as an anti-allergic agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a pentahydroxyflavone, a glycosyloxyflavone, an alpha-L-rhamnoside and a monosaccharide derivative. It derives from a myricetin. It is a conjugate acid of a myricitrin(1-)." +442986,"Veracevine is a cyclic hemiketal that is cevane that has an oxygen bridge from the 4alpha to the 9 position and is substituted by hydroxy groups at the 3beta, 4beta, 12, 14, 16beta, 17, and 20 positions. It has a role as an insecticide. It is a cyclic hemiketal, an alkaloid, a heptol, a tertiary amino compound, a tertiary alcohol and a secondary alcohol. It derives from a hydride of a cevane." +25245794,O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion is zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate. +750,"Glycine is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has a role as a nutraceutical, a hepatoprotective agent, an EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor, a NMDA receptor agonist, a micronutrient, a fundamental metabolite and a neurotransmitter. It is an alpha-amino acid, a serine family amino acid and a proteinogenic amino acid. It is a conjugate base of a glycinium. It is a conjugate acid of a glycinate. It is a tautomer of a glycine zwitterion." +52925008,1-eicosyl-2-linolenyl-sn-glycero-3-phosphoethanolamine is a 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as eicosyl and linolenyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. +40821,"Fendosal is a benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrroles, a benzoindole and a monohydroxybenzoic acid." +71464547,"O-palmitoleoylcarnitine is an O-acylcarnitine having palmitoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +1548972,"Fluvastatin is a racemate comprising equimolar amounts of (3R,5S)- and (3S,5R)-fluvastatin. An HMG-CoA reductase inhibitor, it is used (often as the corresponding sodium salt) to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and an anticholesteremic drug. It is a racemate and a statin (synthetic). It contains a (3S,5R)-fluvastatin and a (3R,5S)-fluvastatin." +24778498,"N-[(5Z,8Z,11Z)-14,15-epoxyicosatrienoyl]ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 14,15-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 14,15-EET." +3034381,(S)-fluazifop is the (S)-enantiomer of 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is the inactive enantiomer of the racemic herbicide fluazifop. It is an enantiomer of a fluazifop-P. +156280,"Acamelin is a member of the class of 1-benzofurans that is 1-benzofuran-4,7-dione bearing additional methyl and methoxy substituents at positions 2 and 7 respectively. It is a member of 1-benzofurans and a member of p-quinones." +44715161,"FK17-P2a is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined). It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde, a beta-hydroxy ketone and a secondary alcohol." +442809,"(R)-4''-methoxydalbergione is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-phenylallyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enol ether and a member of 1,4-benzoquinones." +6018,"9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one is a benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is a benzoquinolizine, a cyclic ketone and a tertiary amino compound." +6129,"Carbaryl is a carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical and a plant growth retardant. It is a carbamate ester and a member of naphthalenes. It derives from a methylcarbamic acid and a 1-naphthol." +6919175,"Pseudoephedrine(1+) is an organic cation obtained by protonation of the secondary amino function of pseudoephedrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudoephedrine. It is an enantiomer of a (1R,2R)-pseudoephedrine(1+)." +13871793,Desertorin A is a bicoumarin that is 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one substituted by a 7-hydroxy-4-methoxy-5-methyl-2-oxo-2H-chromen-6-yl group at position 8. It has a role as an Aspergillus metabolite. It is a conjugate acid of a desertorin A(1-). +7965,Cyclohexylamine is a primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of a cyclohexylammonium. +21810,2-amino-4-chloro-6-methylpyrimidine is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has a role as a nitrification inhibitor. +130025105,"(2-formyloxan-3-yl) acetate is a member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an acetyloxy group at position 3. It is a member of oxanes, an acetate ester and an aldehyde." +18502,Cyclohexyl isocyanate is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has a role as an allergen. +439399,L-ribulose 5-phosphate is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-). +46937041,"2-hydroxy-5-[(1E)-(2-phenylethylidene)amino]-L-tyrosine is an imine that is L-tyrosine bearing an additional hydroxy substituent at position 2 as well as a (2-phenylethylidene)amino substituent at position 5. It has a role as a metabolite. It is a L-tyrosine derivative, an imine and a non-proteinogenic L-alpha-amino acid. It derives from a 2-phenylethylamine." +2789,"Clobazam is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound." +91828268,N-hexacosanoylglycine is an N-acylglycine in which the acyl group is specified as hexacosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylglycinate. +12310947,"Aldrin is an organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. It has a role as a persistent organic pollutant and a proinsecticide. It is an organochlorine insecticide and an organochlorine compound." +189008,His-Leu is a dipeptide formed from L-histidine and L-leucine residues. It has a role as a metabolite. It is a tautomer of a His-Leu zwitterion. +90659846,32-methyltetratriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol. +10575150,"Fleephilone is a organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an organic heterotetracyclic compound, a beta-diketone, an organonitrogen heterocyclic compound, an enone, a cyclic ether, a carboxylic ester and a secondary alcohol. It derives from a 3-hydroxybutyric acid." +122198195,"2-acetamidophenol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-acetamidophenol sulfate." +72193703,"1D-myo-inositol 3,5-bisphosphate(4-) is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 3,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,5-bisphosphate." +22179,"Laurolistine is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of phenols, an aromatic ether and an aporphine alkaloid. It derives from an aporphine." +20843360,Glucoberteroin(1-) is a thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. It derives from a pentylglucosinolate. It is a conjugate base of a glucoberteroin. +46878478,L-galactose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a fundamental metabolite. It is a conjugate base of a L-galactose 1-phosphate. +416247,"Norbelladine is a phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has a role as a plant metabolite. It is a phenethylamine alkaloid, a polyphenol, a secondary amino compound and a member of catechols. It derives from a tyramine. It is a conjugate base of a norbelladine(1+)." +65319,"Dihydrobetulinic acid is a pentacyclic triterpenoid that is lupane having a 3beta-hydroxy and 28-carboxy substituents. Isolated from the leaves of Syzygium claviflorum, it exhibits anti-HIV and antileishmanial activity. It has a role as a metabolite, an anti-HIV agent, an antileishmanial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a lupane." +11471352,"(R)-imazapic is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (R)-configuration. It is a conjugate acid of a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic." +24779329,1-octadecyl-2-icosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups (located at positions 1 and 2 respectively) are octadecyl and icosanoyl. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid. +72193654,"Peonidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a cinnamate ester, a beta-D-glucoside, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a peonidin." +57339250,Amyloid-beta polypeptide 40 is a beta-amyloid that is a 40 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val. +56940691,"Cholesta-5,7-dien-3beta,24S-diol is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 24 (24S-stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 24-hydroxy steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol." +23668193,"Sodium nitrite is an inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning. It has a role as an antimicrobial food preservative, an antihypertensive agent, a food antioxidant, a poison and an antidote to cyanide poisoning. It is a nitrite salt and an inorganic sodium salt." +11471482,Asn-Phe is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. It derives from a L-asparagine and a L-phenylalanine. +68554,"Xylazine hydrochloride is the hydrochloride salt of xylazine. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has a role as an alpha-adrenergic agonist, an analgesic, an emetic, a muscle relaxant and a sedative. It contains a xylazine(1+)." +2801756,"CTBT is an organic heterotricyclic compound that is tetrazolo[5,1-c][1,2,4]benzotriazine substituted at position 7 by a chloro group. An antifungal and chemosensitising agent that induces oxidative stress in yeast and filamentous fungi and enhances the cytotoxic activity of 5-fluorocytosine and azole antimycotics. It has a role as an antifungal agent. It is an organic heterotricyclic compound and an organochlorine compound." +21608483,2-C-methyl-D-erythritol 4-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 2-C-methyl-D-erythritol 4-(dihydrogen phosphate). +53356758,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/24:0)." +5484740,Gluconapin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of a gluconapin(1-). +68655118,5-(2-methoxy-2-oxoethyl)uridine 5'-monophosphate is a uridine 5'-phosphate that is the 5-(2-methoxy-2-oxoethyl) derivative of uridine 5'-monophosphate. It is a uridine 5'-phosphate and a methyl ester. It derives from a uridine 5'-monophosphate. +51351656,"UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an anionic diphosphate function and a protonated primary amino group. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine." +25244466,1-alpha-linolenoyl-2-hexadecanoylphosphatidylglycerol is a phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid. +86289689,"(2E,10R)-10-hydroxyundec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is trans-undec-2-enoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid." +132282456,"Oscr#24(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#24." +54582272,"(-)-gynuraone is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5 and a methyl group at position 2 (the 2R,3R stereoisomer). Isolated form the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of phenols, a secondary alcohol, a chromanone and a secondary alpha-hydroxy ketone." +146014778,"2-chloro-6-hydroxy-1,4-benzoquinone(1-) is an organic anion that is the conjugate base of 2-chloro-6-hydroxy-1,4-benzoquinone, obtained from the deprotonation of the hydroxy group. Major microspecies at pH 7.3. It is a conjugate base of a 2-chloro-6-hydroxy-1,4-benzoquinone." +70678874,N-(octadecanoyl)-4-hydroxyeicosasphinganine is a ceramide that is the N-stearoyl (octadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-stearoyl-sphingoid base. +23669229,Sodium caffeine benzoate is a mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It contains a caffeine and a sodium benzoate. +54671478,"P-fluoro nygerone B is a member of the class of 4-pyridones that is nygerone B in which the N-phenyl substituent has been fluorinated at the para position. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones, a member of monofluorobenzenes and a biaryl. It derives from a nygerone B." +2723601,"Tioguanine is a 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has a role as an antineoplastic agent, an antimetabolite and an anticoronaviral agent." +14106961,"3-O-acetylpapaveroxine is a benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a cyclic acetal, a benzylisoquinoline alkaloid, an acetate ester, a member of benzaldehydes, an organic heterotricyclic compound, an aromatic ether and a tertiary amino compound. It derives from a 3-O-acetyl-4'-O-demethylpapaveroxine." +23671869,Lamellarin alpha 20-sulfate is an organic sodium salt of lamellarin alpha 20-hydrogen sulfate. It is isolated from an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It contains a lamellarin alpha 20-sulfate(1-). +52927435,1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the acyl group is specified as tetradecanoyl (myristoyl) It is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). +129626664,"14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate is an icosanoid anion that is the conjugate base of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 14,15-EET(1-). It is a conjugate base of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid." +40467846,2-phosphonato-D-glycerate(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-phospho-D-glyceric acid. +480783,"5,7,4'-trihydroxy-6,8-diprenylisoflavone is a member of the class of 7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a genistein." +89566,1-palmitoylglycerol 3-phosphate is a monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of a 1-palmitoylglycerol 3-phosphate(2-). +86290150,Cholestenoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid. +6058,"Cysteamine is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has a role as a radiation protective agent, a human metabolite and a mouse metabolite. It is an amine and a thiol. It derives from an ethylamine. It is a conjugate base of a cysteaminium." +10446489,6-O-methylinosine is inosine carrying a methyl substituent on the oxygen at position 6 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine. +11198769,"N-benzylhexadecanamide is a macamide resulting from the formal condensation of the carboxy group of hexadecanoic acid with benzylamine. A moderate inhibitor of fatty acid amide hydrolase. It has a role as a neuroprotective agent, a plant metabolite and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a secondary carboxamide and a macamide. It derives from a hexadecanoic acid and a benzylamine." +7070720,"(3aS,4R,9bR)-golgicide A is a 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4R,9bR configuration. It is the most active stereoisomer of golgicide A. It has a role as a cis-Golgi ArfGEF GBF inhibitor. It is an enantiomer of a (3aR,4S,9bS)-golgicide A." +51351651,Ferroheme o(2-) is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is a conjugate base of a ferroheme o. +101956571,Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol. +23724703,Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3- and 3'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-). +70697931,"(+)-N-(methoxycarbonyl)-N-norboldine is an aporphine alkaloid that is laurolistine with a N-methoxycarbonyl group. Isolated from the aerial parts of Litsea cubeba, it exhibits antimicrobial activities. It has a role as an antimicrobial agent and a plant metabolite. It is an aromatic ether, a member of phenols, a carboxylic ester and an aporphine alkaloid. It derives from a laurolistine." +25245905,D-pantetheine 4'-phosphate(2-) is pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. It has a role as a prosthetic group. It is a conjugate base of a D-pantetheine 4'-phosphate. +91825718,O-glutaconylcarnitine is an O-acylcarnitine in which the acyl group specified is glutaconyl. It has a role as a metabolite. It derives from an (E)-glutaconic acid. +6435901,Linoleamide is a fatty amide obtained from linoleic acid. It has a role as a human metabolite. It derives from a linoleic acid. +440044,"Trans-2,3-epoxysuccinic acid is the trans-2,3-epoxy derivative of succinic acid. It is an epoxide and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a trans-2,3-epoxysuccinate(2-)." +46173344,ADP-L-glycero-beta-D-manno-heptose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3. It is a conjugate base of an ADP-L-glycero-beta-D-manno-heptose. +5280443,"Apigenin is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate." +7799,Ethyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester. +86289356,(S)-tetrindole mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (S)-tetrindole and methanesulfonic acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole mesylate. +137333831,Demethyldeoxyspectinabilin(1-) is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is a conjugate base of a demethyldeoxyspectinabilin. +3084463,"1-hexadecanoyl-sn-glycerol is a 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is a 1-acyl-sn-glycerol, a 1-monopalmitoylglycerol and a monoacylglycerol 16:0. It is an enantiomer of a 3-palmitoyl-sn-glycerol." +46878391,"1,5-dihydrocoenzyme F420(4-) is tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions. It is a conjugate base of a 1,5-dihydrocoenzyme F420." +16210705,1-O-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-D-Gal-(1->2)alpha-DGal glycosyl group at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen. +1832,"5-methoxy-N,N-dimethyltryptamine is a tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5. It has a role as a hallucinogen and a plant metabolite. It is a tryptamine alkaloid, an aromatic ether and a tertiary amino compound. It derives from a bufotenin." +54690315,"4-aminosalicylate(1-) is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a 4-aminosalicylic acid." +445638,"Palmitoleic acid is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate." +4645224,Phthalate(1-) is a phthalate that is the conjugate base of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalic acid. It is a conjugate acid of a phthalate(2-). +54758554,3-(methylthio)acryloyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)acrylic acid. It is a conjugate acid of a 3-(methylthio)acryloyl-CoA(4-). +52940209,"12,13-DiHOME(1-) is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 12,13-DiHOME." +92043310,Iron(III) nitrilotriacetate is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has a role as a carcinogenic agent and a mutagen. It contains a nitrilotriacetate(3-) and an iron(3+). +11966191,6-oxocyclohex-1-ene-1-carbonyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-). +3032806,Dermatan sulfate is any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(alpha1->3)-N-acetyl-D-galactosamine units. It has a role as a hematologic agent and an anticoagulant. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan sulfate polyanion. +6857417,L-gulonic acid is a gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group. It is a conjugate acid of a L-gulonate. It is an enantiomer of a D-gulonic acid. +69217,"N-methylhydantoin is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin." +7006467,"N(alpha)-acetyl-L-lysine methyl ester(1+) is an organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a L-lysinium(1+). It is a conjugate acid of a N(alpha)-acetyl-L-lysine methyl ester." +11687,"Algestone is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +86289704,"Ascr#33 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,18R)-18-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,18R)-18-hydroxynonadec-2-enoic acid. It is a conjugate acid of an ascr#33(1-)." +3000706,"Valinomycin is a twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains. It has a role as an antiviral agent, an antimicrobial agent, a potassium ionophore and a bacterial metabolite. It is a cyclodepsipeptide and a macrocycle." +83489,"Eriocitrin is a disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside, a member of 4'-hydroxyflavanones and a rutinoside. It derives from an eriodictyol." +11954214,"6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid is a tricarboxylic acid, an organic heterobicyclic compound and a member of orthoquinones. It is a conjugate acid of a 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate." +12831990,"Manniflavanone is a biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has a role as an antioxidant. It is a biflavonoid, a member of dihydroflavonols and a secondary alpha-hydroxy ketone." +14181654,Ganglioside GT1b is a sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-). +90658408,"3-oxochola-4,22-dien-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,22-dien-24-oyl-CoA(4-)." +107991,"Versiconal hemiacetal acetate is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid." +52953106,"24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. It is a pentacyclic triterpenoid, a member of phytosterols, a lanostane sterol and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a 24-methylenecycloartanol." +49798945,"Eurycomanone is a quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a secondary alcohol, a tertiary alcohol, a pentol and a secondary alpha-hydroxy ketone." +70788997,"Dnp-Nor-Gln is a dipeptide consisting of L-norvaline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group." +86289437,"Aclacinomycin A zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent, an apoptosis inducer and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A." +70713,"2-methyl-2-oxazoline is a 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions." +6078,"Cinchocaine hydrochloride is the monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It contains a cinchocaine." +21625900,"Cabraleone is a tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane." +91460,"Ecgonine is a tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has a role as a metabolite and a mouse metabolite. It is a tropane alkaloid and a 2-hydroxy monocarboxylic acid." +71581053,"16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4 is an icosanoid that is leukotriene E4 in which the isolated double bond has migrated into conjugation with the triene moiety and in which four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a L-cysteine thioether, an icosanoid, a secondary alcohol, a tricarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4." +11086022,(13R)-13-hydroxymyristic acid is an (omega-1)-hydroxy fatty acid that is myristic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. +4488498,"6-hydroxy-3-isopropenylheptanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one. It is a hydroxy fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a 6-hydroxy-3-isopropenylheptanoic acid." +5281526,"Petasin is an enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol. It has a role as a plant metabolite, a vasodilator agent, an anti-allergic agent and an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator. It is a sesquiterpenoid, an enone, an alicyclic ketone and an enoate ester. It derives from an angelic acid." +51042201,"Beta-(4-hydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside is a phenylethanoid that is the 4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from Lepisorus contortus, it exhibits inhibitory activities against aromatase and NF-kappaB. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is an alkyl caffeate ester, a beta-D-glucoside and a phenylethanoid." +5849,Pentolinium tartrate is the bitartrate salt of pentolinium. It has a role as an antihypertensive agent. It contains a pentolinium ion. +10931575,"(3R)-3,6-diaminohexanoic acid is a diamino acid that is hexanoic acid substituted at positions 3 and 6 by amino groups. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3R)-3,6-diammoniohexanoate(1+)." +6326763,"(2S)-2-hydroxyphytanic acid is a 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders. It is a (2S)-2-hydroxy monocarboxylic acid, a long-chain fatty acid, an isoprenoid and a 2-hydroxy fatty acid. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a (2S)-2-hydroxyphytanate." +49859600,"(5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)." +20264585,17-(4-hydroxyphenyl)heptadecanoic acid is a monocarboxylic acid that is heptadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoate. +3236,1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is a member of piperidines and an aromatic ketone. +23958195,"Lespeflorin B2 is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone." +46186773,"Erythrosin is an organoiodine compound that is the ring opened tautomer of fluorescein substituted at positions 2, 4, 5 and 7 by iodo groups. It has a role as a fluorescent dye. It is a xanthene dye, an organoiodine compound, a member of phenols and a member of benzoic acids. It derives from a fluorescein. It is a conjugate acid of an erythrosin(2-)." +439533,"(+)-taxifolin is a taxifolin that has (2R,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-taxifolin(1-). It is an enantiomer of a (-)-taxifolin." +1081,"Citramalic acid is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a citramalate(2-)." +46906074,Alpha-D-GalNAc-(1->3)-D-Gal is a glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative. +6971061,"N(pros)-methyl-L-histidine zwitterion is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring; major species at pH 7.3. It is a L-histidine derivative, a non-proteinogenic L-alpha-amino acid and a zwitterion. It is a tautomer of a N(pros)-methyl-L-histidine." +25244096,"All-trans-5-methoxy-2-methyl-3-hexaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone, a polyprenylhydroquinone and a member of hydroquinones." +71464523,"Ala-Phe-Thr-Ser is a tetrapeptide composed of L-alanine, L-phenylalanine, L-threonine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-threonine and a L-serine." +25245440,Linoleoyl-CoA(4-) is an octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is a conjugate base of a linoleoyl-CoA. +122391318,"Fumonisin B6 is a fumonisin with formula C34H59NO14, originally isolated from Aspergillus niger and also found in unprocessed coffee beans. It has a role as an Aspergillus metabolite. It is a fumonisin, a triol and a primary amino compound." +5283356,"2-undecenal is an undecenal in which the C=C bond is located at the 2-3 position. It is an undecenal, a n-alk-2-enal and a volatile organic compound." +45480616,2-O-acetyl-alpha-L-rhamnose is a monosaccharide derivative that is the 2-O-acetyl derivative of alpha-L-rhamnose. It is an O-acyl carbohydrate and a monosaccharide derivative. It derives from an alpha-L-rhamnopyranose. +150914,Gamma-Glu-Gln is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glutamine It has a role as a human metabolite. It derives from a L-glutamic acid and a L-glutamine. It is a conjugate acid of a gamma-Glu-Gln(1-). +70697837,"Gummiferaoside B is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane." +53493582,"Fatsicarpain D is a pentacyclic triterpenoid that is oleana-9(11),12-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +50994309,"Cornusalterin J is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol." +86289657,"(2E,6R)-6-hydroxyhept-2-enoic acid is a hydroxy fatty acid that is trans-2-heptenoic acid in which the 6-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hept-2-enoic acid." +1216,2-amino-5-phosphonopentanoic acid is the 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist. It has a role as a NMDA receptor antagonist. It derives from a phosphonic acid and a 2-aminopentanoic acid. +448223,"Ecgonine benzoate is a benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has a role as an epitope, a marine xenobiotic metabolite, a plant metabolite and a human xenobiotic metabolite. It is a tropane alkaloid and a benzoate ester. It derives from an ecgonine." +25000,Cobalt dinitrate is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is nitrate. It is an inorganic nitrate salt and a cobalt salt. It contains a cobalt(2+). +71627202,2-thio-N(6)-dimethylallyladenine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a thio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl thiol. It derives from an adenosine 5'-monophosphate. +23672378,Glymidine sodium is the organic sodium salt of glymidine. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It contains a glymidine(1-). +119326,"Solanapyrone A is a solanapyrone, a pyrancarbaldehyde and a member of octahydronaphthalenes. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor." +44263861,Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a paucimannose N-glycan. +94996,"4,4'-dichlorocarbanilide is a phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is a member of phenylureas and a member of monochlorobenzenes." +44140568,"2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid is a heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position. It is an oxo monocarboxylic acid and a monoalkyl phosphate. It derives from a heptanoic acid. It is a conjugate acid of a 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-)." +25203012,5-methyl-dCTP(4-) is the 2'-deoxyribonucleoside triphosphate oxoanion that is 5-methyl-dCTP protonated to pH 7.3. It is a conjugate base of a 5-methyl-dCTP. +15161842,"Simalikalactone D is a quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. It has a role as a metabolite, an antineoplastic agent, an antiviral agent and an antimalarial. It is a quassinoid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether, an enone, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone." +86289271,"(2E,9E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9E)-octadecenoyl coenzyme A; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9E)-octadecadienoyl-CoA." +24779390,"1-[(1Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine (P-38:4) in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-icosatetraenoyl. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-38:4). It derives from an arachidonic acid." +44602443,(R)-piperazine-2-carboxylate is conjugate base of (R)-piperazine-2-carboxylic acid. It is a conjugate base of a (R)-piperazine-2-carboxylic acid and a (R)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (S)-piperazine-2-carboxylate. +6946754,"2,6-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid." +439356,L-tryptophanamide is an amino acid amide that is the carboxamide of L-tryptophan. It has a role as a human metabolite. It is an amino acid amide and a tryptophan derivative. It is a conjugate base of a L-tryptophanamide(1+). +17462,"Sirius red 4B is an organic sodium salt resulting from the formal condensation of Sirius red 4B (acid form) with two equivalents of sodium hydroxide. Used as the plasma stain in some trichrome staining methods. It has a role as a histological dye, a fluorochrome, an environmental contaminant and a poison. It contains a Sirius red 4B(2-)." +61020,3-methylbut-2-enal is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid. +91666381,CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-oleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-oleoyl-sn-glycerol. +25249,"Stanozolol is an organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes. It has a role as an androgen and an anabolic agent. It is a 17beta-hydroxy steroid, a tertiary alcohol, an anabolic androgenic steroid and an organic heteropentacyclic compound. It derives from an oxymetholone." +5368642,"Asperenone is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a lipoxygenase inhibitor and a platelet aggregation inhibitor." +72193700,"5'-CGCUUIGCm(1)IUGCGp-3' is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, four cytidine, four guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphoric residue at the 3'-terminus. It can exist in a hairpin structure, with hydrogen bonding linking the three complementary base pairs at each terminus." +26608,"2,3-dimethylbutyric acid is a branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers." +53262376,Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope. +11338509,"Valifenalate is a diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has a role as an antifungal agrochemical. It is a diastereoisomeric mixture and an acylamino acid fungicide. It contains a L-(R)-valifenalate and a L-(S)-valifenalate." +79392,Propane-2-sulphonic acid is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of a propane-2-sulfonate. +158311,"Arcapillin is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has a role as a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone." +5280778,"5(S)-HPETE is an icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group. It has a role as a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HPETE(1-)." +49791960,O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion is zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine. +70495450,"Florpyrauxifen-benzyl is a benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences. It has a role as a herbicide and a synthetic auxin. It is a benzyl ester, an aromatic ether, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aminopyridine. It derives from a florpyrauxifen." +42639817,"Dianversicoside A is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a hydroxy monocarboxylic acid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane." +122391314,"(5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid is a hydroperoxy fatty acid that is (5Z,9E,11Z,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at position 8. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate." +72685,"Pacein is a member of the class of benzofurans that is dibenzo[b,d]furan-3,7-dione bearing two methyl substituents at positions 1 and 9 as well as two 2,4-dihydroxy-6-methylanilino substituents at positions 2 and 8. It is a member of dibenzofurans, a polyphenol, a member of resorcinols, a secondary amino compound and a member of quinomethanes." +448580,"N-acetyl-L-methionine is an L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a nutraceutical. It is a N-acetyl-L-amino acid, a L-methionine derivative and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-L-methionine(1-). It is an enantiomer of a N-acetyl-D-methionine." +192963,"Hypoxanthine 3-N-oxide is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of hydroxylamines, an oxopurine and a member of purine N-oxides." +10065830,"Methylophiopogonone A is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (2H-1,3-benzodioxol-5-yl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid and a member of resorcinols." +7047,"Quinoline is the simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring. It is a mancude organic heterobicyclic parent, a member of quinolines, an azaarene and an ortho-fused heteroarene." +2513,Dimethylarsinic acid is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has a role as a xenobiotic metabolite. It derives from an arsinic acid. It is a conjugate acid of a dimethylarsinate. +52921809,"(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid is a very long-chain omega-3 fatty acid that is triacontapentaenoic acid having five double bonds located at positions 15, 18, 21, 24 and 27 (the 15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate." +135563679,N-tetradecanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-tetradecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-tetradecanoyl-(2S)-hydroxyglycine. +25203188,Oleandomycin(1+) is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an oleandomycin. +118797958,"3'-L-aspartyl-AMP is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-aspartic acid derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +70703,4-(methylamino)butyric acid is a gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It derives from a butyric acid and a gamma-aminobutyric acid. It is a conjugate acid of a 4-(methylamino)butyrate. It is a tautomer of a 4-(methylamino)butyric acid zwitterion. +44550889,"Integric acid is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a carboxylic ester, an enone, a cyclic ketone, an eremophilane sesquiterpenoid, an enal and a dioxo monocarboxylic acid." +29327,"Streptozocin is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has a role as an antineoplastic agent, an antimicrobial agent, a DNA synthesis inhibitor and a metabolite. It is a N-acylglucosamine and a member of N-nitrosoureas." +69672,5-iodouracil is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It derives from a uracil. +56599864,"Rubiyunnanol B is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid." +440342,2-(3-amino-3-carboxypropyl)-L-histidine is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion. +759256,N-formyl-L-phenylalanine is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of a N-formyl-L-phenylalaninate. +91820561,(14Z)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z)-hexadecenoic acid. It is a conjugate acid of a (14Z)-hexadecenoyl-CoA(4-). +5287609,Alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA is a trisaccharide in which three alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a trisaccharide. +45266708,Pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is a conjugate base of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. +54675781,4-de(dimethylamino)-4-oxoanhydrotetracycline is a member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group. It has a role as a bacterial metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It derives from an anhydrotetracycline. It is a conjugate acid of a 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-). +7081594,Pro-Ala zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Pro-Ala. +25058196,5-deoxy-D-glucuronic acid is the 5-deoxygenated analogue of D-glucuronic acid. It derives from a D-glucuronic acid. It is a conjugate acid of a 5-deoxy-D-glucuronate. +86289170,"(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid." +23427218,"Cystodytin E is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, a secondary alcohol and a secondary carboxamide. It derives from a tiglic acid." +97774,1-O-dodecylglycerol is an alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. It is an alkylglycerol and a glycol. It derives from a dodecan-1-ol. +118753574,"Cyclosporin A metabolite M26 is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and a tertiary alcohol. It derives from a cyclosporin A metabolite M8." +4727,Penicillamine is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is a non-proteinogenic alpha-amino acid and a thiol. +5281125,"Petroselinic acid is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has a role as a plant metabolite. It is a conjugate acid of a petroselinate." +445713,"2-trans,6-trans-farnesyl diphosphate is the trans,trans-stereoisomer of farnesyl diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans-farnesyl diphosphate(3-)." +5280378,Formononetin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has a role as a phytoestrogen and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a daidzein. It is a conjugate acid of a formononetin(1-). +6432005,Gamma-eudesmol is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5. It has a role as a volatile oil component. +7233169,Sulfonatoacetate is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is a monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a sulfoacetic acid. +92136111,"N-[(Z)-dodec-2-enoyl]piperidine is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the nitrogen of piperidine. It is a fatty amide, an enamide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine." +14250578,"Perfluorooctyl phosphate is a monoalkyl phosphate that is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol in which the hydroxyl hydrogen is substituted by a phosphate group. It has a role as an environmental contaminant and a xenobiotic. It is a monoalkyl phosphate and an organofluorine compound." +135926582,Cypridina luciferin(1+) is conjugate acid of Cypridina luciferin; major species at pH 7.3. It is a conjugate acid of a Cypridina luciferin. +51754,"Fenticonazole nitrate is a racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has a role as an antibacterial drug. It is a racemate, an imidazole antifungal drug and a conazole antifungal drug. It contains a (S)-fenticonazole nitrate and a (R)-fenticonazole nitrate." +72193720,(S)-3-hydroxydecanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydecanedioyl-CoA(5-). +101122,2-aminopimelic acid is an amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group. It is a component of the cell wall peptidoglycan of bacteria. It has a role as a bacterial metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. +54710081,"Aspyridone B is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide." +124211,"Scullcapflavone II is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. It has a role as a plant metabolite and an anti-asthmatic drug. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a flavone." +332,"2-methoxy-4-vinylphenol is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite." +124202394,"5-amino-4-cyano-1H-imidazole-1-carboxamide is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is an aminoimidazole, a nitrile and a primary amino compound." +22318,"Disodium aurothiomalate is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It contains an aurothiomalate(2-)." +86014199,N-icosanoyltaurine is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-). +6436624,Ethyl palmitoleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of ethanol. It derives from a palmitoleic acid. +46931181,Ins-1-P-Cer(d18:0/26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/26:0)(1-). +145944428,Glymidine(1-) is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine. +86289534,"D-ribofuranose-2,5-bisphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose-2,5-bisphosphate." +71668332,"13-deoxydaunorubicin(1+) is an organic cation that is the conjugate acid of 13-deoxydaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 13-deoxydaunorubicin." +72193779,"(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA." +54728493,"Diphenhydramine salicylate is the salicylic acid salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent and a muscarinic antagonist. It is an organoammonium salt and a member of salicylates. It contains a diphenhydramine and a salicylate." +13838,Hexamethyldisilazane is an N-silyl compound obtained from ammonia by replacement of two of the hydrogens with trimethylsilyl groups. Hexamethyldisilazane is a derivatisation agent used in gas chromatography mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a hydride of an ammonia. +25201578,Dopamine 3-O-sulfate zwitterion is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 3-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 3-O-sulfate. +6971053,Trans-4-hydroxy-L-proline zwitterion is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a trans-4-hydroxy-L-proline. +25053703,"Metachromin S is a sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]but-1-en-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of monohydroxy-1,4-benzoquinones, a sesquiterpenoid and a secondary amino compound." +3295461,"Serine phosphoethanolamine is the O-phosphoethanolamine derivative of serine. It is a phosphoethanolamine, a serine derivative, an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a serine phosphoethanolamine dizwitterion." +9740,Cyanoacetic acid is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It derives from an acetic acid. +86583447,"(2S)-2-methylheptadecanoate is a 2-methyl fatty acid anion that is the conjugate base of (2S)-2-methyl-heptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (2S)-2-methylheptadecanoic acid." +71464611,"Arg-Trp-Ser-Tyr is a tetrapeptide composed of L-arginine, L-tryptophan, L-serine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-serine, a L-tryptophan and a L-tyrosine." +131884962,Desulfogluconasturtiin is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. +6921620,N-(indole-3-acetyl)-L-aspartate(2-) is an N-acyl-L-aspartate(2-) obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)-L-aspartic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)-L-aspartic acid. +51405080,"13(S)-HODE(1-) is a hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 13(S)-HODE. It is an enantiomer of a 13(R)-HODE(1-)." +4583,"Ofloxacin is an oxazinoquinolone carrying carboxy, fluoro, methyl and 4-methylpiperazino substituents. A synthetic fluoroquinolone antibacterial agent, it inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. It has a role as a DNA synthesis inhibitor, an antiinfective agent and an antibacterial drug. It is an oxazinoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a 3-oxo monocarboxylic acid, an organic heterotricyclic compound, a quinolone antibiotic and a fluoroquinolone antibiotic." +86583417,"3beta-hydroxycholest-5-en-26-oate is a steroid acid anion that is the conjugate base of 3beta-hydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxycholest-5-en-26-oic acid." +44257375,"5,6,7,8-tetramethoxy-3',4'-methylenedioxyisoflavone is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5, 6, 7 and 8 and methylenedioxy group across positions 3' and 4'. It has a role as a plant metabolite. It is a member of benzodioxoles and a member of 7-methoxyisoflavones." +68214,"Dioxoaminopyrine is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a carbohydrazide and a monocarboxylic acid amide." +49852365,"(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid is the 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid." +5373941,4-acetoxycinnamic acid is an acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a member of cinnamic acids and a member of phenyl acetates. It derives from a trans-4-coumaric acid. +53262316,Alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +5282922,22-hydroxydocosanoic acid is an omega-hydroxy-long-chain fatty acid obtained by monohydroxylation of the terminal methyl group of docosanoic acid. It has a role as a metabolite. It derives from a docosanoic acid. It is a conjugate acid of a 22-hydroxydocosanoate. +71297895,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide." +20055771,"Benzoylaconine is a diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane." +23657864,"N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide) is a polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens. It derives from a methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate." +71296177,3''-deamino-3''-hydroxykanamycin X(2+) is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin X. +11043090,"Graveolide is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a cyclic ketone, a sesquiterpene lactone, a gamma-lactone and an organic heterotricyclic compound." +11773291,"Norcaesalpinin E is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a diterpenoid, an enone, a tertiary alcohol, a secondary alcohol and an aromatic ketone." +25195425,NIR-4 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-4(2-). +11988288,L-mannarate(2-) is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-mannaric acid. It is a conjugate base of a L-mannarate(1-). It is an enantiomer of a D-mannarate(2-). +9855795,"(+)-valencene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin." +84843,4-methylumbelliferone sulfate is a member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone sulfate and a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone sulfate(1-). +667476,"Dienestrol is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound." +91846273,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-L-Fucp is an aminotrisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc." +126456437,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/26:1(17Z)) is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a human blood serum metabolite. +439302,"Oxytocin is a cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. It has a role as an oxytocic and a vasodilator agent. It is a peptide hormone and a heterodetic cyclic peptide." +70679224,N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +86583459,Dapdiamide A zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide A. +3034164,2-amino-2-deoxy-D-mannonic acid is a mannonic acid derivative in which the hydroxy group at position 2 has been replaced by an amino group. It derives from a D-mannonic acid. +7768,Epsilon-caprolactam is a member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has a role as a human blood serum metabolite. +165675,"(+)-menthol is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol." +3083437,"Kadsurenin L is a neolignan with formula C23H28O6, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan, a dimethoxybenzene and an acetate ester." +440560,"24,25-dihydrolanosterol is a 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a lanosterol." +14112811,"3,5-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen meta- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol." +9109159,"(S)-Fasnall is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has S configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (R)-Fasnall." +137553776,"N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-) is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine." +66666686,(S)-isoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid. It contains a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole nitrate. +2555,"Carbamazepine-10,11-epoxide is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It derives from a carbamazepine." +447872,"N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propylimidazol-5-yl]pyrimidin-2-amine is a member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is an aminopyrimidine, a piperidinylimidazole, a dichlorobenzene, a member of cyclopropanes and a tertiary amino compound." +18743,"Mepiquat is a quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant." +67818,Perfluoroheptanoic acid is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a perfluoroheptane and a heptanoic acid. +643964,"1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate) is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate). It derives from a hexadecanoic acid." +118796902,ZM 323881(1+) is an organic cation obtained by protonation of the secondary amino function of ZM 323881. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ZM 323881. +70680285,Beta-D-GlcpA-(1->6)-beta-D-Galp is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role as an epitope. +139600845,D-glucopyranose 6-sulfate(1-) is an organosulfate oxoanion resulting from deprotonation of the sulfate OH group of D-glucopyranose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucopyranose 6-sulfate. +105162,Fluorine-18 atom is the radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min. +70680282,"Beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising a sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and another N-acetyl-beta-D-glucosamine connected by (1->4) linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +449094,"Cyclo(L-His-L-Pro) is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhibitor and an anti-inflammatory agent. It is a homodetic cyclic peptide, a dipeptide, a pyrrolopyrazine and a member of imidazoles. It derives from a L-histidine and a L-proline." +5284649,"4',6,7-trihydroxyisoflavone is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. It has a role as a metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent, an antimutagen and an EC 1.14.18.1 (tyrosinase) inhibitor. It derives from a daidzein." +71668267,N(1)-methylpseudouridine 5'-monophosphate is a C-nucleoside phosphate consisting of N(1)-methylpseudouridine substituted at position 5' by a monophosphate group. It derives from a pseudouridine. +5362585,1-behenoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of docosanoic acid. It has a role as a plant metabolite and an antineoplastic agent. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a docosanoic acid. +23584200,"Callophycoic acid A is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, an organobromine compound, a cyclic ether, a diterpenoid and a dibenzooxepine." +188979,"2-ethylhydracrylic acid is a branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism. It has a role as a human metabolite. It is a short-chain fatty acid, a branched-chain saturated fatty acid and a hydroxy fatty acid. It is a conjugate acid of a 2-ethylhydracrylate." +8534,"3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid is a dihydroxyanthraquinone that is 1,2-dihydroxyanthraquinone compound carrying an additional sulfo substituent at the 3-position. The monosodium salt is the biological stain 'alizarin red S'. It has a role as a histological dye. It is a dihydroxyanthraquinone and an organosulfonic acid. It is a conjugate acid of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate." +70697927,"14-hydro-15-hydroxyajugapitin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +102571783,"5,20-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5,20-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5,20-DiHETE." +53262703,"Penipanoid A is a member of the class of benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a member of triazoles, a member of benzoic acids and a member of phenols." +441455,L-selenocystathionine is an optically active form of selenocystathionine in which both amino acid residues have L-configuration. It is a tautomer of a L-selenocystathionine zwitterion. +6933157,"N-chloroacetyl-D-phenylalaninate is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3." +5526,Tranexamic acid is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It derives from a cyclohexanecarboxylic acid. +51041312,"Combretanone E is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane." +4071895,"2-hydroxybutyrate is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 2-hydroxybutyric acid." +91825681,"3-[(2-aminoethyl)thio]-6-methyl-1-azabicyclo[3.2.0]heptan-7-one is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively. It is a beta-lactam, an aliphatic sulfide, an azabicycloalkane and a primary amino compound." +20,"3-(2,3-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has a role as a metabolite. It is a monocarboxylic acid and a (dihydroxyphenyl)propanoic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate." +305,"Choline is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen." +9854073,"Cabazitaxel is a tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has a role as an antineoplastic agent and a microtubule-stabilising agent. It derives from a 10-deacetylbaccatin III." +44237370,(S)-3-hydroxypentanoyl-CoA(4-) is a short-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxypentanoyl-CoA. +13014096,13-cis-retinyl hexadecanoate is a retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol. +9958186,"IC202C is an aldoxime isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a primary amino compound and an aliphatic aldoxime." +44444955,6-azauridine 5'-monophosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 6-azauridine 5'-monophosphate. Major species at pH 7.3. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a conjugate base of a 6-azauridine 5'-monophosphate. +25244947,"3''-hydroxy-geranylhydroquinone is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid. It derives from a geranylhydroquinone." +440403,"5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid is a monohydroxypyridine and a member of methylpyridines. It derives from a cinchomeronic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylate and a 5-oxido-6-methylpyridinium-3,4-dicarboxylate." +10296883,"Sotrastaurin is a member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an immunosuppressive agent and an anticoronaviral agent. It is a N-alkylpiperazine, a N-arylpiperazine, a member of indoles, a member of quinazolines and a member of maleimides." +52921649,"Beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-D-Manp is a pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end. It has a role as a carbohydrate allergen." +46944253,"Fluazaindolizine is a member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has a role as a nematicide and an agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a monomethoxybenzene, a member of monochlorobenzenes, an organofluorine pesticide, an imidazopyridine and a N-sulfonylcarboxamide." +54589430,"Afidopyropen is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has a role as an insecticide, an agrochemical and a TRPV channel modulator. It is a cyclopropanecarboxylate ester, a member of pyridines, an organic heterotetracyclic compound and a secondary alcohol." +6857573,Dithionate(1-) is a sulfur oxoanion. It is a conjugate base of a dithionic acid. It is a conjugate acid of a dithionate(2-). +24898039,"15-acetoxyorbiculin G is a dihydroagarofuran sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from an orbiculin G." +5460687,"(20R)-17alpha,20-dihydroxycholesterol is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +194066,"4-methoxyestrone is a 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite, a genotoxin and a biomarker. It is a 17-oxo steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from an estrone." +5460467,"Beryllium atom is alkaline earth metal atom with atomic number 4. It has a role as a carcinogenic agent, an adjuvant and an epitope. It is an alkaline earth metal atom and a metal allergen." +24755528,"7alpha,12alpha,26-trihydroxycholest-4-en-3-one is a cholestanoid that is cholest-4-en-3-one which has been substituted by hydroxy groups at the 7alpha, 12alpha, and 26 positions. It is an intermediate in bile acid metabolism. It has a role as a bile acid metabolite. It is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid, a 3-oxo steroid, a cholestanoid and a C27-steroid." +46173131,"(R)-3-hydroxystearoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxystearoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxystearoyl-CoA." +14505435,"(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having five double bonds located at positions 6, 9, 12, 15 and 18 (the 6Z,9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate." +45266897,"N-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexanoic acid is a dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is a dicarboxylic acid diamide and a carbohydrazide." +86269973,"Praliciguat is a member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has a role as a soluble guanylate cyclase activator, an anti-inflammatory agent, a vasodilator agent and an antihypertensive agent. It is a member of isoxazoles, a member of pyrazoles, an organofluorine compound, an aminopyrimidine, a tertiary alcohol, a secondary amino compound and a member of monofluorobenzenes." +160487,(S)-coclaurine is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine. +77232197,"CD532 is a member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has a role as an antineoplastic agent. It is an aminopyrimidine, a secondary amino compound, a member of pyrazoles, a member of cyclopentanes and a member of phenylureas." +10347659,Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-OPr is a branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively. It is a glycoside and a trisaccharide derivative. +70697833,"Cochinchinone C is a polycyclic cage that is a prenylated-caged xanthone isolated from Cratoxylum cochinchinense and has been shown to exhibit antimalarial and antioxidant activities. It has a role as a metabolite, an antioxidant and an antimalarial. It is a polycyclic cage, a member of phenols, a cyclic ketone and a cyclic ether." +44224056,"5'-amino-5'-deoxyuridine-2-phosphate is a 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position." +160636,"Allocholic acid is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate." +6323338,3-deoxy-D-threo-hex-2-ulosaric acid is a hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of a 3-deoxy-D-threo-hex-2-ulosarate(2-). +25245856,Sinapoyl (S)-malate(2-) is dicarboxylate anion of sinapic acid (S)-malate ester It is a conjugate base of a sinapic acid (S)-malate ester. +22022578,(Z)-3-amino-2-methylacrylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-3-amino-2-methylacrylic acid. The major species at pH 7.3. It is a conjugate base of a (Z)-3-amino-2-methylacrylic acid. +135956775,GDP-beta-L-fucose(2-) is a nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is a conjugate base of a GDP-beta-L-fucose. +980,4-nitrophenol is a member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 4-nitrophenolate. +445749,Hexaethylene glycol monophosphate is a hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. It derives from a hexaethylene glycol. +134160276,"Beta-D-Galp-(1->2)-alpha-D-Galp-(1->3)-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2 is a branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a glycoside and a hexasaccharide derivative." +16759358,1-palmityl-2-arachidonoyl-sn-glycerol is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid. +5283646,Fungisterol is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid and an ergostanoid. +259793,2-oxononanoic acid is a nine-carbon straight-chain 2-oxo monocarboxylic acid. It derives from a nonanoic acid. It is a conjugate acid of a 2-oxononanoate. +6433107,"Robenacoxib is an aromatic amino acid that is 2-amino-5-ethylphenylacetic acid in which one of the amino hydrogens is replaced by a 2,3,5,6-tetrafluorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a cyclooxygenase 2 inhibitor. It is an aromatic amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound and a member of phenylacetic acids." +65386,5-iododeoxycytidine triphosphate is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-triphosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a dCTP. +23252084,"Ciguatoxin CTX4B is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran substituted by a (1E)-buta-1,3-dien-1-yl side chain. It is isolated from Gambierdiscus toxicus. It has a role as a metabolite." +71464622,Leu-Leu-Asn is a tripeptide composed of two L-leucine units joined to L-asparagine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine. +10319100,"Ancistrotanzanine A is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antiplasmodial drug, a trypanocidal drug and an antileishmanial agent. It is an isoquinoline alkaloid, a member of naphthols, a methoxynaphthalene, an aromatic ether, a member of methylnaphthalenes, a biaryl and a member of isoquinolines." +3394,"Flurbiprofen is a monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a fluorobiphenyl and a monocarboxylic acid. It derives from a propionic acid. It derives from a hydride of a biphenyl." +70698181,"Maysin is a flavone C-glycoside that is luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has a role as a plant metabolite, an insecticide and a neuroprotective agent. It is a flavone C-glycoside, a disaccharide derivative, a tetrahydroxyflavone and a secondary alpha-hydroxy ketone. It derives from a luteolin." +145864756,"Ouabain(1-) is conjugate base of ouabain; major species at pH 7.3. It is a cardenolide glycoside, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabain." +91825645,"9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-) is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid." +40846589,"(7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosapentaenoate and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid." +5280878,"Leukotriene D4 is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R). It has a role as a human metabolite, a bronchoconstrictor agent and a mouse metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene D4(1-)." +49852305,"Dolichyl beta-D-mannosyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of dolichyl beta-D-mannosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl beta-D-mannosyl phosphate." +71363004,N-(2-hydroxy-1-methylethyl)-9-octadecenamide is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an octadec-9-enoic acid. +22851442,1-decanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as capryl (decanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine and a decanoate ester. +24540,"Diammonium hydrogen phosphate is an inorganic phosphate, being the diammonium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate and an ammonium salt." +13205,"2,6-diaminotoluene is a diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has a role as a mutagen. It is a diamine and a primary amino compound. It derives from a hydride of a toluene." +25077406,"Neurotensin is a 13 amino acid peptide hormone which is found in the central nervous system and the gastrointestinal tract. It behaves as a neurotransmitter in the brain, as a hormone in the gut, and also as a neuromodulator. It is implicated in the pathophysiology of several CNS disorders (including schizophrenia, Parkinson's disease, drug abuse, pain, cancer, inflammation, eating disorders and central control of blood pressure) due to its association with a wide variety of neurotransmitter systems such as dopaminergic, sertonergic, glutamatergic, GABAergic, and cholinergic systems. It has a role as a human metabolite, a mitogen, a neurotransmitter and a vulnerary. It is a conjugate base of a neurotensin(1+)." +12314414,"Novacine is a monoterpenoid indole alkaloid with formula C24H28N2O3, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, an aromatic ether, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound." +54675840,"Mesalaminate(1-) is a hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a mesalamine." +86289916,"Prostaglandin G2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin G2." +54166459,"3-methoxytyramine sulfate is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a primary amino compound. It derives from a 3-methoxytyramine. It is a tautomer of a 3-methoxytyramine sulfate zwitterion." +119058161,"(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an aromatic amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid." +152306,D-glucitol 6-phosphate is the 6-O-phospho derivative of D-glucitol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an alditol 6-phosphate and a glucitol phosphate. It derives from a D-glucitol. It is a conjugate acid of a D-glucitol 6-phosphate(2-). +92094,Delta-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite and a food antioxidant. +24787300,"Mollicellin J is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antimalarial and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound, a polyphenol and an organochlorine compound." +91858688,Beta-D-GlcpN-(1->3)-D-GlcpN is an amino disaccharide that is 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a primary amino compound. +46906087,L-thyroxine(1-) is the alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine. It is a monocarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of a L-thyroxine. +71581041,"Rhizobactin 1021 is a hydoxy monocarboxylic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-hydroxypropane-1,3-diamine and in which the nitrogen of one of the hydroxylamino groups has been acetylated while the other has been acylated with a (2E)-dec-2-enoyl group. Rhizobactin 1021 is a siderophore obtained fromj the nitrogen-fixing alfalfa symbiont Rhizobium meliloti 1021. It has a role as a siderophore. It is a hydroxamic acid, a tertiary alcohol and a hydroxy monocarboxylic acid. It derives from a citric acid." +45266683,UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. +74545633,(2-amino-1-hydroxyethyl)phosphonate zwitterion is a zwitterion resulting from a transfer of a proton from the phosphonate to the amino group of (2-amino-1-hydroxyethyl)phosphonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 1-hydroxy-2-aminoethylphosphonic acid. +6993092,His-Ala zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a His-Ala. +5944,"Cantharidin is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a herbicide. It is a monoterpenoid and a cyclic dicarboxylic anhydride." +23668320,Sodium dehydroepiandrosterone sulfate is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has a role as a human metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It contains a dehydroepiandrosterone sulfate(1-). +6439848,"(11Z,14Z)-icosadienoic acid is an icosadienoic acid with double bonds at positions 11 and 14 (both Z). It has a role as a metabolite. It is a conjugate acid of an (11Z,14Z)-icosadienoate. It derives from a hydride of an icosanoic acid." +11370451,"5beta-pregn-11-ene-3,20-dione is a C21-steroid that is 5beta-pregn-11-ene substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a pregnane." +1225718,"N-(2-carbamoylphenyl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2,5-dimethoxyphenyl)quinoline-4-carboxylic acid with the amino group of 2-aminobenzamide. It is a member of quinolines, a member of benzamides and a dimethoxybenzene." +1137,"4-methyl-5-(2-phosphonooxyethyl)thiazole is a monoalkyl phosphate and a member of 1,3-thiazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-)." +57054417,"1,3-dicarboxyurea is a member of the class of condensed ureas that is urea in which each of the amino groups has had one of the attached hydrogens replace by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1,3-dicarboxyurea(2-)." +9969258,Ipratropium chloride is the chloride salt of ipratropium. It is a quaternary ammonium salt and a chloride salt. It contains an ipratropium. +5460845,Glycyl radical is an alpha-amino-acid radical derived from glycine. It has a role as a fundamental metabolite. It derives from a glycine. +10212300,"PoPo-3(4+) is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye." +45266568,"2-methylacetoacetyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylacetoacetyl-CoA." +442584,"Carlinoside is a C-glycosyl compound that is luteolin substituted at positions 8 and 6 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin." +71296233,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:2(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol." +11558,Beta-angelica lactone is an angelica lactone and a butenolide. It derives from a but-2-en-4-olide. It is a tautomer of an alpha-angelica lactone. +445468,"1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are both specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion." +157103,"(2S)-2'-hydroxydemethoxymatteucinol is a trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2'. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a matteucinol." +445037,"4-deoxy-Delta(4)-beta-D-GlcpA is a uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5. It is a uronic acid and an alpha,beta-unsaturated monocarboxylic acid." +439518,"Amastatin is a tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence It has a role as a protease inhibitor and an EC 3.4.11.* (aminopeptidase) inhibitor." +5460326,Lipoate is a thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It derives from an octanoate. It is a conjugate base of a lipoic acid. +443495,"Sodium arsenite is an inoganic sodium salt with formula with formula NaAsO2. It has a role as an insecticide, an antibacterial agent, a herbicide, a rodenticide, a carcinogenic agent, an antineoplastic agent and an antifungal agent. It is an arsenic molecular entity and an inorganic sodium salt." +13970960,"(+)-(S)-dihydro-ar-turmerone is a sesquiterpenoid that is 2-methylheptan-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a sesquiterpenoid, a ketone and a member of toluenes." +5853,"Trichlorfon is a phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an anthelminthic drug and an insecticide. It is an organic phosphonate, a phosphonic ester and an organochlorine compound." +146170781,"8-(1,4-dideoxy-1-D-ribityl)-7-methyllumazine is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol." +6420112,N(2)-(5'-phosphopyridoxyl)-L-lysine is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has a role as an epitope. It is a L-lysine derivative and an organic phosphate. It derives from a pyridoxal. +86290151,UDP-beta-L-rhamnose(2-) is a UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3. +25201472,Tabersoninium(1+) is conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a tabersonine. +4437226,"5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo and hydroxyimino groups of 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid. It is a conjugate base of a 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid." +11954195,"Taurohyocholic acid is a 3alpha-hydroxy steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and an amino sulfonic acid. It derives from a cholic acid. It is a conjugate acid of a taurohyocholate." +6468,"Phencyclidine is a member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. It has a role as a neurotoxin, a psychotropic drug, an anaesthetic and a NMDA receptor antagonist. It is a member of piperidines and a member of benzenes. It derives from a hydride of a piperidine." +52928820,"1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It derives from a heptadecanoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-)." +2337633,"Gepinacin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-isobutoxyphenoxyacetic acid with the amino group of 4-methoxyaniline. It has a role as an antifungal agent and a glycerophosphoinositol synthesis inhibitor. It is a monocarboxylic acid amide, an aromatic ether and an aromatic amide. It derives from a phenylacetic acid." +23583512,"Scutebarbatine G is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, an organic heterotetracyclic compound, an oxaspiro compound and a pyridine alkaloid." +637564,"(E,E)-2,4-hexadienal is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound." +45266845,Beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +53480651,N-hexacosanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-hexacosanoyl derivative of sphingosine. It derives from a sphingosine and a hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylsphingosine 1-phosphate(2-). +24778866,1-octadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (13Z)-docosenoyl respectively. It derives from an erucic acid and an octadecanoic acid. +6917976,"Ginsenoside Rb2 is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antiviral agent and a hypoglycemic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane." +101928901,7-(beta-D-glucosyl)-cis-zeatin is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-7. It has a role as a plant metabolite. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosylzeatin. +6991984,Dodecanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of dodecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dodecanedioic acid. +131708323,"HP_dp08_0005 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +235672,17beta-hydroxyestr-5(10)-en-3-one is a 3-oxo steroid that is estr-5(10)-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane. +53355024,"(-)-duryne F is an enyne that is (4E,15Z,29Z)-dotriaconta-4,15,29-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28S-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound." +92136153,"Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide." +25105080,"N-[8-([1,1'-biphenyl]-4-yl)octanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-([1,1'-biphenyl]-4-yl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose." +25171280,"2-O-palmitoyl-2'-O-sulfo-3-O-triacontanoyl-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid. It derives from an alpha,alpha-trehalose." +787,"Hydroxylamine is the simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria. It has a role as a nitric oxide donor, an EC 1.1.3.13 (alcohol oxidase) inhibitor, a nucleophilic reagent, an EC 4.2.1.22 (cystathionine beta-synthase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor, a bacterial xenobiotic metabolite and an algal metabolite. It is a conjugate acid of a hydroxyazanide and an aminooxidanide. It derives from a hydride of an ammonia." +24848333,Benazepril(1+) is an ammonium ion resulting from the protonation of the secondary amino group of benazepril. It is a conjugate acid of a benazepril. +86289684,Pipamperone(2+) is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of a pipamperone. +2733504,Dibenziodolium chloride is an organic chloride salt having dibenziodolium as the counterion. It has a role as an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a G-protein-coupled receptor agonist. It contains a dibenziodolium. +11787341,"(alpha-D-Man)-(1->4)-(alpha-D-GlcN)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a disaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol." +132282495,Oscr#36-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#36-CoA; major species at pH 7.3. It is a conjugate base of an oscr#36-CoA. +5312427,"(9Z,12Z)-hexadecadienoic acid is a hexadecadienoic acid in which the two double bonds are located at positions 9 and 12 (the 9Z,12Z-isomer). It has a role as a plant metabolite. It is a conjugate acid of a (9Z,12Z)-hexadecadienoate." +5312780,"Omega-hydroxytetracosanoic acid is an omega-hydroxy fatty acid that is the 24-hydroxy derivative of tetracosanoic acid. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate base of an omega-hydroxytetracosanoate." +5367661,Palmitoleyl alcohol is a member of the class of hexadecen-1-ols that is hexadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as an epitope. +56598868,"Lobophytumin D is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbobicyclic compound and a member of octahydronaphthalenes." +853679,"Thiazole orange cation is a cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion." +53355692,"(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid, an epoxide, a benzoate ester and a tertiary alpha-hydroxy ketone." +5312743,7-hydroxylauric acid is a hydroxy fatty acid comprising lauric acid carrying a single hydroxy substituent at position 7. It is a hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 7-hydroxylaurate. +52951895,"7-acetyl-16,17-dehydro-16-hydroxyneotrichilenone is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol." +3216369,"N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is a trifluoroacetamide, a tertiary carboxamide, a secondary carboxamide and a member of thiophenes. It derives from an alpha-amino acid." +2153,"Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a vasodilator agent, a bronchodilator agent, a muscle relaxant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an anti-asthmatic drug, an anti-inflammatory agent, an immunomodulator, an adenosine receptor antagonist, a drug metabolite, a fungal metabolite and a human blood serum metabolite." +3032297,"Nabam is a dithiocarbamate salt that is the disodium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an organic sodium salt. It contains an ethylenebis(dithiocarbamate)." +46224537,"3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite." +25195411,DiIC18(7) dye is an organic iodide salt. It has a role as a fluorochrome. It contains a diIC18(7)(1+). It derives from a C7-indocyanine. +193461,"Veratrylglycerol beta-guaiacyl ether is a idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. It is a dimethoxybenzene and a diol. It derives from a veratryl glycerol." +118987287,Alpha-D-Xyl-(1->3)-beta-D-GlcA is a glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is a carbohydrate acid and a glycosylglucopyranuronic acid. +6991988,"N(6)-methyl-L-lysinium(1+) is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine." +122362136,"Florosenine is a pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide, a tertiary amino compound and an acetate ester. It derives from an otosenine." +9574768,"Tenofovir alafenamide is an L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a prodrug. It is a L-alanine derivative, a phosphoramidate ester, an ether, a member of 6-aminopurines and an isopropyl ester. It derives from an adenine. It is a conjugate base of a tenofovir alafenamide(1+)." +71627214,1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate. +24896935,"Apratoxin D is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is (2R)-4,4-dimethylpentan-2-yl. It is isolateed from Lyngbya majuscula and Lyngbya sordida and exhibits anticancer properties. It has a role as a metabolite and an antineoplastic agent." +36870,"Prothiofos is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic thiophosphate, a dichlorobenzene and an organosulfur compound. It derives from a 2,4-dichlorophenol." +5282767,Gadoleic acid is an icosenoic acid having a cis- double bond at position 9. It has a role as an algal metabolite. It is a conjugate acid of a gadoleate. +9869475,Cyclazosin hydrochloride is a hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride. It has a role as an alpha1B-adrenoceptor antagonist. It contains a cyclazosin. +86289886,"Hbas#10 is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid." +14759,Amylmetacresol is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It derives from a m-cresol. +6857549,D-serine zwitterion is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is an enantiomer of a L-serine zwitterion. It is a tautomer of a D-serine. +92044073,4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-5-O-phosphono-D-ribitol is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a ligand epitope of Staphylococcus aureus. It has a role as an epitope. It derives from a 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol. +36681,(carboxymethoxy)succinic acid is the carboxymethoxy derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(carboxylatomethoxy)succinate(3-). +484757,"Pallidol is a tetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as an antioxidant, an antifungal agent and a plant metabolite. It is a polyphenol, a stilbenoid and a carbopolycyclic compound. It derives from a resveratrol." +49852443,"3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine is a tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine. It is a tripeptide and an organoiodine compound." +146026597,Prunetin-5-olate is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of prunetin. It is the major microspecies at pH 7.3 It is a conjugate base of a prunetin. +441347,"Metoclopramide hydrochloride is a hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has a role as a gastrointestinal drug, a dopaminergic antagonist and an antiemetic. It is a hydrate and a hydrochloride. It contains a metoclopramide(1+)." +145659,"Sinensetin is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively. It has a role as a plant metabolite. It derives from a flavone." +11949646,"Empagliflozin is a C-glycosyl compound consisting of a beta-glucosyl residue having a (4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl group at the anomeric centre. A sodium-glucose co-transporter 2 inhibitor used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a sodium-glucose transport protein subtype 2 inhibitor and a hypoglycemic agent. It is a C-glycosyl compound, an aromatic ether, a tetrahydrofuryl ether and a member of monochlorobenzenes." +5460151,"2-furoate is a furancarboxylate that is the conjugate base of 2-furoic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate base of a 2-furoic acid." +195863,1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside is a 2-deoxy-alpha-D-glucoside having an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside. +700,"Ethanolamine is a member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amine, a primary alcohol and a member of ethanolamines. It is a conjugate base of an ethanolaminium(1+)." +6429274,"(E)-2-epi-beta-caryophyllene is a sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. It has a role as a metabolite. It is a sesquiterpene and an ortho-fused bicyclic hydrocarbon." +439468,"Myo-inositol 1,3,4,5,6-pentakisphosphate is a myo-inositol pentakisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,5,6-pentakisphosphate(10-)." +54678503,Dihydroxyfumaric acid is a 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a fumaric acid. It is a conjugate acid of a dihydroxyfumarate(2-). +3352,"5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes." +127054480,1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-) is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine. +16082054,"Bidenlignaside A is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a member of phenols, an aromatic ether, a beta-D-glucoside, a primary alcohol, a beta-hydroxy ketone, a secondary alcohol, a neolignan and an aromatic ketone." +1893730,"XL147 is a sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a sulfonamide, a quinoxaline derivative, a benzothiadiazole and an aromatic amine." +126961071,"4-O-methylxanthohumol(1-) is a phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-O-methylxanthohumol." +51055215,(3R)-3-methyl-D-ornithine is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+). +24778633,1-tetradecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0. It has a role as a human xenobiotic metabolite. It derives from an icosanoic acid and a tetradecanoic acid. +72551576,"(2E,11Z)-octadecadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,11Z)-octadecadienoyl-CoA." +11957500,L-canavanine sulfate is an organic sulfate salt obtained by combining L-canavanine with one molar equivalent of sulfuric acid. It has a role as a plant metabolite. It contains a L-canavanine(1+). +56955922,Arsonate(1-) is the arsenic oxoanion formed by loss os a single proton from arsonic acid. It is a conjugate base of an arsonic acid. It is a conjugate acid of an arsonate(2-). +21158452,"(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate is trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups. It is a conjugate base of a (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid." +12734,"1,3-diisopropylcarbodiimide is a carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent." +21145037,Xylitol 5-phosphate(2-) is dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It derives from a xylitol. It is a conjugate base of a xylitol 5-phosphate. +644073,"Buprenorphine is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist." +21801554,Octylsulfamate is an organic sulfamate oxoanion that is the conjugate base of octylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an octylsulfamic acid. +469588,"Abacavir monophosphate is the organic phosphate that is the 5'-monophosphate of abacavir. It has a role as a metabolite. It is a member of 2,6-diaminopurines and an organic phosphate. It derives from an abacavir." +9576738,4-methoxyglucobrassicin is an indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-methoxyglucobrassicin(1-). +3291,"Ethosuximide is a dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has a role as an anticonvulsant and a calcium channel blocker. It is a pyrrolidinone and a dicarboximide." +12441,"Bulbocapnine is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has a role as a plant metabolite, an EC 1.4.3.22 (diamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a member of phenols, an oxacycle, an aromatic ether and an aporphine alkaloid. It derives from an aporphine. It is a conjugate base of a bulbocapnine(1+)." +88290,4-mercapto-4-methylpentan-2-one is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone. +86289135,"DTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose is a dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a dTDP-sugar and a nitroso compound. It is a conjugate acid of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-)." +70697914,"Madhucoside B is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid." +25202445,2-methylpropanoyl phosphate(2-) is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-methylpropanoyl phosphate. +25203397,"(1'S,5'S)-5'-hydroxyaverantin is a tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'S-diastereomer). It has a role as a metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone. It is a conjugate acid of a (1'S,5'S)-5'-hydroxyaverantin(1-)." +46173312,Glycerol 1-phosphoserine(1-) is a organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3. It is a conjugate base of a glycerol 1-phosphoserine. +45479429,Menaquinol-13 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of thirteen isoprenoid units. It has a role as an electron donor. +11953964,"1,2-dihydrovomilenine is an indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine. It is an indole alkaloid and a hemiaminal. It derives from a vomilenine." +6230,"Norethisterone is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane." +23663959,"Sodium meclofenamate monohydrate is a hydrate that is the monohydrate of the sodium salt of meclofenamic acid. It is used for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an anticonvulsant, an antineoplastic agent, an antipyretic, an antirheumatic drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a sodium meclofenamate (anhydrous)." +31364,2-ethylhexyl sulfate is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has a role as a surfactant and a carcinogenic agent. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a 2-ethylhexyl sulfate(1-). +70679232,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino decasaccharide consisting of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker adalimumab, the two terminal galactose residues may be either absent or alternatively the linkage to the GlcNAc residues may be (1->3), while the fucose residue may be absent. It has a role as an epitope. It is an amino decasaccharide, a glucosamine oligosaccharide and a N-glycan derivative." +136212575,1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine. +6999115,"Quinine(1+) is the monoprotonated form of quinine, the predominant species at pH7.3. It has a role as an antimalarial and a muscle relaxant. It is a cinchona alkaloid and an organic cation. It is a conjugate acid of a quinine. It derives from a hydride of an (8S)-cinchonan." +453622,D-gamma-glutamyl-D-glutamic acid is a dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of a D-gamma-glutamyl-D-glutamate(2-). +441451,"(2S,4S)-hypoglycin A is a non-proteinogenic L-alpha-amino acid and a 2-amino-3-(2-methylenecyclopropyl)propanoic acid. It has a role as a phytotoxin and a plant metabolite." +71728362,"Pro-Trp-Val-Gly is a tetrapeptide composed of L-proline, L-tryptophan, L-valine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-tryptophan, a L-valine and a glycine." +86289227,"Alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo is a linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino tetrasaccharide." +44224044,Heptadecaprenyl diphosphate is a polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +132282137,Oscr#16-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#16-CoA; major species at pH 7.3. It is a conjugate base of an oscr#16-CoA. +23677995,"Nuclear fast red is an organic sodium salt that is the monosodium salt of 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid. It forms bright red lakes with calcium and is a useful red nuclear staining lake with aluminum. It has a role as a histological dye and a fluorochrome. It contains a nuclear fast red(1-)." +6923517,D-tryptophan zwitterion is zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a D-tryptophan. +522514,"Linaloyl oxide is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound." +16760140,Clofencet(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of clofencet. It is a conjugate base of a clofencet. +40785069,"N-arachidonoyl-gamma-aminobutyrate is a monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-arachidonoyl-gamma-aminobutyric acid." +5508,"Tolmetin(1-) is a monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group. It is a conjugate base of a tolmetin." +90659885,(R)-3-hydroxybutyrylcarnitine is an O-hydroxybutyryl-L-carnitine in which the acyl group is specified as 3-hydroxybutyryl. It is an O-hydroxybutyryl-L-carnitine and a hydroxy-fatty acyl-L-carnitine. It derives from a 3-hydroxybutyric acid. +136130,"Selenophene is a five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of selenophenes." +442540,"(+)-taxifolin 3-O-acetate is an acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid. It is an acetate ester, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin." +2165,"Amodiaquine is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols, an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of an amodiaquine(1+)." +134692067,Neticonazole(1+) is an imidazolium ion resulting from the protonation of the nitrogen at position 3 of the imidazole group of neticonazole. It is a conjugate acid of a neticonazole. +91850068,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-Glc-OH is a glycosyl alditol consisting of alpha-L-fucopyranose, beta-D-galactopyranose, and D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from a D-glucitol and an alpha-L-Fucp-(1->2)-beta-D-Galp." +91828218,"Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +91849263,"Beta-L-Galp-(1->3)-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-beta-D-glucosamine." +25630959,"Ricinoleate is a hydroxy fatty acid anion that is the conjugate base of ricinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a ricinoleic acid." +442614,(-)-usnic acid is the (-)-enantiomer of usnic acid. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a conjugate acid of a (-)-usnic acid(2-). It is an enantiomer of a (+)-usnic acid. +25470,Antimonate(3-) is a trivalent inorganic anion obtained by removal of all three protons from antimonic acid. It is an antimony oxoanion and a trivalent inorganic anion. It is a conjugate base of an antimonate(2-). +129011092,"2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 3-O-(beta-D-glucuronide)." +70678687,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->3) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide." +71464568,Nebramycin 5'(5+) is an organic cation obtained by protonation of the five amino groups of nebramycin 5'. It is an ammonium ion derivative and an organic cation. It derives from a tobramycin(5+). It is a conjugate acid of a nebramycin 5'. +102515469,"Stellata-2,6,19-triene is a tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. It has a role as a fungal metabolite. It is a carbotricyclic compound, a sesterterpene and a polycyclic olefin." +6971095,D-valine zwitterion is a D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-valine. +72551531,"(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA." +70678938,"Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched pentasaccharide derivative consisting of an alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide backbone onto which are linked two alpha-alpha-L-fucosyl residues, one (1->2) onto the central galactose residue and the other (1->3) onto the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +5281826,"Lilaline is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a 4-methyl-5-oxopyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of pyrrolidin-2-ones and a 7-hydroxyflavonol." +136084726,Ethyl-GTP is an organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol. It derives from a GTP and an ethanol. +25244288,All-trans-6-methoxy-2-hexaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones. +3035,DDE is a chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. It has a role as a persistent organic pollutant and a human xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorophenylethylene. +25188,Acrylate is a monocarboxylic acid anion. It has a role as a human metabolite. It is a conjugate base of an acrylic acid. +11333582,"Trans-13-methyltetradec-2-enal is an enal consisting of tetradec-2-enal substituted at position 13 by a methyl group. It is an enal, a monounsaturated fatty aldehyde and a 13-methyltetradecenal." +25244294,Bis(beta-D-glucosyl) crocetin is a diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose. It is a diester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose. +119405,"5,6-dihydroxyindole-2-carboxylic acid is a dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-dihydroxyindole-2-carboxylate. It is a tautomer of a dopachrome." +24771781,"5,7-dihydro-1H-purine-2,6,8(9H)-trione is a uric acid. It is a tautomer of a 9H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one and a 7,9-dihydro-1H-purine-2,6,8(3H)-trione." +6131,"Cytidine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a cytidine 5'-phosphate. It is a conjugate acid of a cytidine 5'-monophosphate(2-)." +31283,Ethyl myristate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of myristic acid with the hydroxy group of ethanol. +21123134,D-glucitol 6-phosphate(2-) is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-glucitol 6-phosphate. +92136202,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc is a branched amino heptasaccharide comprising a linear hexasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +45480653,4-(phosphonatooxy)-L-threonine(2-) is conjugate base of 4-(phosphonooxy)-L-threonine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-(phosphonooxy)-L-threonine. +26322709,"Deoxyherqueinone is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has a role as a fungal metabolite and an antibacterial agent. It is an organic heterotetracyclic compound, a member of phenols, an enone and a polyketide. It is a conjugate acid of a deoxyherqueinone(1-)." +70679073,N-nonadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +12914037,"(3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is an enantiomer of a (3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene." +49852399,"Nitrososulfapyridine is a pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a nitroso compound, a sulfonamide and a member of pyridines. It derives from a sulfanilamide." +11180203,6-O-(2-amino-2-deoxy-alpha-D-glucosyl)-1D-myo-inositol 1-(6-mercaptohexyl)phosphate is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol. +16086878,"(7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 17S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate." +11044279,"Rubianthraquinone is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone." +14219,"Metformin hydrochloride is a hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride. It has a role as an environmental contaminant, a hypoglycemic agent and a xenobiotic. It contains a metformin(1+)." +45266811,"Alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is an aminotrisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +45266532,"(R)-2-benzylsuccinyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA. It is a conjugate base of a (R)-2-benzylsuccinyl-CoA." +441439,"Volemitol is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 5 and 6. It has a role as a metabolite." +972,Oxalosuccinic acid is a tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position. It is a substrate of the citric acid cycle. It has a role as a fundamental metabolite. It derives from a 2-oxoglutaric acid. It is a conjugate acid of an oxalatosuccinate(3-). +108201,"Terbutylazine-desethyl is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine." +44123319,(2R)-trihomocitrate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is a conjugate base of a (2R)-trihomocitric acid. +45266603,Cis-geranoyl-CoA(4-) is tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cis-geranoyl-CoA. +129320436,"(3E,7E)-dolathalia-3,7,11-triene is a bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin." +70697781,"Halisphingosine A is a sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has a role as a metabolite. It is a sphingoid and an amino alcohol." +5460780,D-valinate is the D-enantiomer of valinate. It has a role as a plant metabolite. It is a conjugate base of a D-valine. It is an enantiomer of a L-valinate. +3084224,"Oxonantenine is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic heteropentacyclic compound, an oxacycle, an aromatic ether, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine." +91859666,"Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc." +16109794,"Caseanigrescen B is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol." +614,Proline is an alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. It has a role as a human metabolite and a Daphnia magna metabolite. It is an alpha-amino acid and a member of pyrrolidines. It is a conjugate base of a prolinium. It is a conjugate acid of a prolinate. +9877306,"Lipid A (E. coli) is the glycolipid moiety of the lipopolysaccharide produced by E. coli. It has a role as an Escherichia coli metabolite. It is a lipid A, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A(4-) (E. coli)." +104775,"Butyrate is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid." +45266813,"4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp is an amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose." +16061130,"11-HEPE is a HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has a role as a rat metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid." +5005498,"Alsterpaullone is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It derives from a paullone." +72646,"Zaluzanin C is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a metabolite. It is a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol." +68986,2-methylbutan-2-amine is a primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +92762,"Alpha-eudesmol is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol." +4993,"Pyrimethamine is an aminopyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a p-chlorophenyl group and at position 6 by an ethyl group. It is a folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis. It has a role as an antimalarial, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antiprotozoal drug. It is an aminopyrimidine and a member of monochlorobenzenes." +6999783,(S)-2-chloropropanoate is a monocarboxylic acid anion that is the conjugate base of (S)-2-chloropropanoic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-2-chloropropanoic acid. +6945,1-chloro-2-nitrobenzene is a C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes. +86290060,"(2S,5R)-4-dodecyl-2,5-dimethylmorpholine is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration. It is an enantiomer of a (2R,5S)-4-dodecyl-2,5-dimethylmorpholine." +193574,Melibionic acid is a disaccharide consisting alpha-D-galactosyl and D-gluconic acid residues joined by a (1->6)-linkage. It is a carbohydrate acid and a disaccharide. It derives from a melibiose. +21589104,2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-) is a hexuronate that results from the removal of a proton from the carboxy group of 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose. It is a monocarboxylic acid anion and a hexuronate. It is a conjugate base of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose. +11400707,"Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc is a branched N-glycan derivative that is an undecasaccharide derivative consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a N-glycan derivative, a high-mannose oligosaccharide and a polysaccharide derivative." +3772977,"2,4-dinitrophenylhydrazine is a C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has a role as a reagent. It is a member of phenylhydrazines and a C-nitro compound." +53262866,"Prenylterphenyllin A is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene." +92136155,L-3-sulfolactaldehyde(1-) is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has S-configuration. It is a conjugate base of a L-3-sulfolactaldehyde. It is an enantiomer of a D-3-sulfolactaldehyde(1-). +91677,"Flurochloridone is a member of pyrrolidines, a member of (trifluoromethyl)benzenes and an organochlorine compound. It has a role as a carotenoid biosynthesis inhibitor, an agrochemical and a herbicide." +10296,"Hydratropic acid is a 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon. It has a role as a human xenobiotic metabolite. It derives from a phenylacetic acid." +9566174,"N'-[(4-oxo-4H-chromen-3-yl)methylene]nicotinohydrazide is a carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has a role as a signal transducer and activator of transcription 5 protein inhibitor. It is a carbohydrazide, a member of chromones and a member of pyridines." +131801260,Baeocystin(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of baeocystin; major species at pH 7.3. It is a conjugate base of a baeocystin. +132472309,"4'-O-demethylsordarin(1-) is a 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4'-O-demethylsordarin." +6921545,5-methoxy-L-tryptophan zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-methoxytryptophan. +70697804,"Rediocide G is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone." +11489675,"Bacteriohopane-32,33,34,35-tetrol is a hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has a role as a lipoxygenase inhibitor, a bacterial metabolite and an antimicrobial agent. It is a hopanoid and a tetrol." +46873833,"Diethylpropion hydrochloride is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It contains a diethylpropion." +73949,"Oxazolidin-2-one is an oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is an oxazolidinone and a carbamate ester." +11382659,"Erylatissin C is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a prenyl group at position 5'. Isolated from Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as an antimicrobial agent, a radical scavenger and a plant metabolite. It is a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone." +25229583,3-oxotetracosanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-oxo-fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-oxotetracosanoic acid. It is a conjugate acid of a 3-oxotetracosanoyl-CoA(4-). +11524144,"Dorsomorphin is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has a role as an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor and a bone morphogenetic protein receptor antagonist. It is a pyrazolopyrimidine, a member of piperidines, an aromatic ether and a member of pyridines." +7901,2-dimethylaminoethyl chloride is a tertiary amino compound consisting of one 2-chloroethyl and two methyl groups covalently bound to a nitrogen atom. It is a tertiary amino compound and an organochlorine compound. It is a conjugate base of a 2-dimethylammonioethyl chloride. +10072444,"Gaboroquinone A is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a polyphenol, a monomethoxybenzene, a methyl ketone, an aromatic ketone, a dihydroxyanthraquinone, a ring assembly and a member of resorcinols." +44140561,"Acridine yellow cation is the monoprotonated form of 2,7-dimethylacridine-3,6-diamine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion." +13879500,"2-hydroxypentanoate is the pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH. It has a role as a metabolite. It is a conjugate base of a 2-hydroxypentanoic acid." +16667385,"(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol is a germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds. It is a germacrane sesquiterpenoid and a tertiary alcohol." +445350,DT(6-4)T is a single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL). +38356048,"1-deoxy-11-oxopentalenate is a 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11-oxopentalenic acid." +45480600,Beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap is a branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose]. +52931147,N-(octadecanoyl)hexadecasphingosine-1-phosphocholine is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a hexadecasphing-4-enine and an octadecanoic acid. +58319026,"Avibactam(1-) is an organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group. It is a conjugate base of an avibactam." +25200786,Benzoylagmatinium is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of a benzoylagmatine. +148381,"Estra-1(10),4-diene-2,3,17-trione is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a member of orthoquinones. It derives from a 2-hydroxyestrone." +10012374,"Ethyl 3,3,4-trimethylpentanoate is a carboxylic ester obtained by the formal condensation of the carboy group of 3,3,4-trimethylpentanoic acid with ethanol. It has a role as a metabolite." +16019956,N-acetyl-D-galactosamine 6-phosphate is a galactosamine phosphate that is N-acetyl-D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine. It is a conjugate acid of a N-acetyl-D-galactosamine 6-phosphate(2-). +131801247,"(4S)-2,3-dehydroleucocyanidin(1-) is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucocyanidin." +131801259,Norbaeocystin(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of norbaeocystin; major species at pH 7.3. It is a conjugate base of a norbaeocystin. +8818,3-cyclopentylpropionic acid is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group. +53262307,"Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +11527214,"(+)-gallocatechin-(4alpha->8)-(-)-epicatechin is a proanthocyanidin consisting of (+)-gallocatechin and (-)-epicatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (-)-epicatechin." +24755555,"N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine is an alanine derivative that is alanine substituted by a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic alpha-amino acid and a tertiary amino compound. It contains a 2,6-dichlorobenzoyl group." +5706753,LDS 751(1+) is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a quinolinium ion. +161466,N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine. It is a conjugate acid of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate. +86289411,9(R)-HPETE(1-) is a HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is a HPETE anion and a 9-HPETE(1-). It is an enantiomer of a 9(S)-HPETE(1-). +52931120,"N-icosanoyl-(4E,14Z)-sphinga-4,14-dienine is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from an icosanoic acid." +46891763,N-heptadecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 35:1. It derives from a heptadecanoic acid. +5283195,12(S)-HpEPE is a 12-HPEPE in which the hydroperoxy group at positions 12 has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 12(S)-HpEPE(1-). +122391232,1-[(9Z)-hexadecenyl]-2-acetyl-sn-glycero-3-phosphocholine is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has a role as a mouse metabolite. +118796873,N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-) is a peptide anion obtained from N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine; major structure at pH 7.3. It is a conjugate base of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine. +53361772,3''-deamino-3''-hydroxykanamycin X is a kanamycin that is kanamycin X in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin X. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin X(2+). +122198198,"Eugenol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a eugenol sulfate." +9920500,N(5)-acetylornithine is an ornithine derivative in which one of the amino hydrogens on the side-chain of ornithine has been replaced by an acetyl group. It is a tautomer of a N(5)-acetylornithine zwitterion. +72193746,"(S)-3-hydroxyoctanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyoctanedioyl-CoA." +92794,"Naringenin 7-O-beta-D-glucoside is a flavanone 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a hypoglycemic agent, an antilipemic drug and an antibacterial agent. It is a flavanone 7-O-beta-D-glucoside, a dihydroxyflavanone, a monosaccharide derivative, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +72193765,"(2E,11Z,14Z)-icosatrienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z)-icosatrienoyl-CoA." +64971,"Betulinic acid is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an anti-HIV agent, an antimalarial, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane." +132016,"Fluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has a role as an antimicrobial agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a metabolite. It is an aminoglycoside, a lactam and a macrocycle." +11178236,"Sepantronium bromide is an organic bromide salt consisting of sepantronium cations and bromide anions. It has been found to selectively inhibit survivin (BIRC5) gene promoter activity and to down-regulate survivin in vitro, so leading to induction of apoptosis. It has a role as an antineoplastic agent, a survivin suppressant and an apoptosis inducer. It contains a sepantronium." +12443216,"3beta-hydroxycostunolide is a heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a germacranolide, a secondary allylic alcohol and a heterobicyclic compound. It derives from a costunolide." +134160388,"Heparan sulfate alpha-D-glucosaminide 6-sulfate polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 6-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion." +3197965,"2-(N-[2-(Benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-thiophen-3-ylacetamide is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid." +46873831,Menaquinol is any polyprenylhydroquinone having a polyprenyl moiety at position 2 and a methyl group at position 3.. It has a role as an Escherichia coli metabolite. It is a polyprenylhydroquinone and a naphthohydroquinone. +49792026,"Man-beta1-2-Ins-1-P-Cer(t20:0/26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It derives from an Ins-1-P-Cer(t18:0/26:0)." +91846045,"Alpha-D-Galp-(1->3)-alpha-D-GlcpNAc is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residues in (alpha-1->3) linkage. It is an amino disaccharide, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-galactose." +10931962,4-methoxy-3-indolylmethylamine is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an Arabidopsis thaliana metabolite. It is an aminoalkylindole and an aromatic ether. It is a conjugate base of a 4-methoxy-3-indolylmethylamine(1+). +25244915,"Germacrene C is a sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions. It is a germacrene and a sesquiterpene." +20627403,"1,4-diguanidiniumylbutane is dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1,4-diguanidinobutane." +441710,"Avadharidine is a diterpenoid having an aconitane skeleton bearing multiple substituents. It is a carboxylic ester, a dicarboxylic acid diamide and a diterpenoid. It derives from a hydride of an aconitane." +44603531,"Grazoprevir is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C protease inhibitor. It is an azamacrocycle, a carbamate ester, a lactam, an aromatic ether, a member of cyclopropanes, a N-sulfonylcarboxamide and a quinoxaline derivative." +46224554,"Beta-D-mannosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl phosphate is a fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate." +10864091,N-octanoylsphingosine 1-phosphate is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as octanoyl. It derives from an octanoic acid. It is a conjugate acid of a N-octanoylsphingosine 1-phosphate(2-). +3636092,"4-(2,4-dichlorophenoxy)butanoate is a monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a conjugate base of a 2,4-DB." +91825748,"(25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid is a steroid acid resulting from stereoselective oxidation of one of the terminal methyl groups of 4beta-hydroxycholesterol to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a steroid acid, a monocarboxylic acid, a cholestanoid, a 3beta-sterol, a 4-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-)." +134160359,"Poly(2,5-ethylene furandicarboxylate)(1-) is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(2,5-ethylene furandicarboxylate) polymer. The structure of the conjugated acid CHEBI:55310 is not following the current format It is a conjugate base of a poly(2,5-ethylene furandicarboxylate)." +10131032,"N-demethylindolmycin is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of indoles, a member of 1,3-oxazoles and a primary amino compound. It is a conjugate base of a N-demethylindolmycin(1+)." +21871794,"3-hydroxyoctanoate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 3-hydroxyoctanoic acid." +2541,"Candesartan is a benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole. It is a conjugate acid of a candesartan(2-)." +12367,"2-nonanol is a secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has a role as a volatile oil component, a pheromone and a plant metabolite. It derives from a hydride of a nonane." +132282466,Oscr#27-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. It derives from an oscr#27. It is a conjugate acid of an oscr#27-CoA(4-). +90658866,"9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a steroid acid, a 9-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane." +129626704,"Ttds-Leu-Ser-Glu-Thr-Glu-Thr-D-Leu is a seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds)." +146026565,"Neurotensin (1-7)(1-) is a peptide anion of neurotensin (1-7) resulting from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-proline residues, and protonation of the side chain of L-lysyl group. It is the major species at pH 7.3. It is a conjugate base of a neurotensin (1-7)." +54672536,"Hermannioside B is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from the whole plant of Anthyllis hermanniae. It has a role as a metabolite and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol." +447874,"9-(4-hydroxyphenyl)-2,7-phenanthroline is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and a member of phenols." +6430826,"Ipsdienone is a member of the class of monoterpene ketones that is octa-2,7-dien-4-one substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as a plant metabolite and an animal metabolite. It is an enone and a monoterpene ketone." +24778811,1-octadecanoyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an octadecanoic acid. +86289720,"(2E,16R)-16-hydroxyheptadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-heptadec-2-enoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid." +8651,"Benzil is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone." +25246271,Pyridoxamine 5'-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of pyridoxamine 5'-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pyridoxamine 5'-phosphate. +50994389,"Cornusalterin K is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid." +5460911,"L-isoleucinate is the L-enantiomer of isoleucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an isoleucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-isoleucine. It is an enantiomer of a D-isoleucinate." +118796937,N(gamma)-nitro-L-arginine methyl ester(1+) is an organic cation that is the conjugate acid of N(gamma)-nitro-L-arginine methyl ester It is a conjugate acid of a N(gamma)-nitro-L-arginine methyl ester. +53465279,"Lesinurad is a member of the class of triazoles that is [(3-bromo-1,2,4-triazol-5-yl)sulfanyl]acetic acid substituted at position 1 of the triazole ring by a 4-cyclopropylnaphthalen-1-yl group. Used for treatment of gout. It has a role as a uricosuric drug. It is a member of triazoles, a member of naphthalenes, a member of cyclopropanes, an organobromine compound, an aryl sulfide and a monocarboxylic acid." +53761323,Methyl alpha-D-glucopyranuronate is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has alpha configuration. It derives from an alpha-D-glucuronic acid. +51351774,Beta-(1->6)-galactotetraitol is a glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It is a glycoside and a tetrasaccharide. It derives from a galactitol. +91825583,"5'-AAGUGCAGAAGCGGUCAACCCAGUC-3' is a synthetic RNA fragment comprised of eight adenosine, seven guanosine, three uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G." +62344,"Acridine orange free base is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound." +122164866,2-(2-methylthiopropyl)maleic acid is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 2-(2-methylthio)propylmaleate(2-). +4922,"Proglumide is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide." +9887988,"TAN-1612 is a member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme. It has a role as a fungal metabolite, a neurokinin-1 receptor antagonist and a neuropeptide Y receptor antagonist. It is an aromatic ether, a cyclic ketone, an enol, an enone, a methyl ketone, a member of phenols, a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a TAN-1612(1-). It is a tautomer of a BMS-192548." +44176419,"Fura-2(5-) is the anionic form of fura-2 dye. It has a role as a fluorochrome. It is a member of 1,3-oxazoles and a pentacarboxylic acid anion." +46224539,"3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)." +14045,"2,3,5-trimethylhexane is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane." +46878423,UDP-N-acetyl-D-mannosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-D-mannosamine. +2015,"Acridone is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone." +6931339,"(E)-3-(indol-3-yl)acrylate(1-) is a monocarboxylic acid anion that is the conjugate base of 3-indoleacrylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (E)-3-(indol-3-yl)acrylic acid." +53479611,"1-octadecanoyl-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an octadecanoic acid." +13943286,"Cycloastragenol is a sapogenin that is the aglycone derivative of astragaloside IV, a major saponin extracted from the root of Astragalus membranaceus. It has a role as a metabolite. It is a sapogenin, a pentacyclic triterpenoid, a tetrol and a member of oxolanes. It derives from a hydride of a 5alpha-gonane." +5284527,O-formylcefamandole is a cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has a role as an antibacterial agent and a prodrug. It is a cephalosporin and a formate ester. It derives from a cefamandole. It is a conjugate acid of an O-formylcefamandole(1-). +80349,4-nitrophenyl hydrogen sulfate is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has a role as a human metabolite. It is an aryl sulfate and a C-nitro compound. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl sulfate. +2125,"AM-251 is a carbohydrazide obtained by formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid with the amino group of 1-aminopiperidine. An antagonist at the CB1 cannabinoid receptor. It has a role as a CB1 receptor antagonist, an apoptosis inducer, an antidepressant and an antineoplastic agent. It is a member of pyrazoles, a dichlorobenzene, an organoiodine compound, an amidopiperidine and a carbohydrazide." +5357330,"3',6'-dihydroxy-2',4,4'-trimethoxy-chalcone is a member of the class of chalcones that is trans-chalcone substituted by methoxy groups at positions 2', 4 and 4' and hydroxy groups at positions 3' and 6'. It is a member of chalcones, a dimethoxybenzene and a member of hydroquinones. It derives from a trans-chalcone." +25116641,1-O-(alpha-D-galactopyranosyl)-N-(25-phenylpentacosanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +5312439,Cis-8-heptadecenoic acid is a heptadecenoic acid in which the double bond is located at the 8-9 position and has Z configuration. It is a heptadecenoic acid and a straight-chain fatty acid. +644042,"17-hydroxypregnenolone 3-sulfate is a steroid sulfate that is 17-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a 17alpha-hydroxypregnenolone. It is a conjugate acid of a 17-hydroxypregnenolone 3-sulfate(1-)." +439686,Dehydrocoformycin is a coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is a conjugate acid of a dehydrocoformycin(1+). +5280525,"3-fumarylpyruvic acid is a 4,6-dioxohept-2-enedioic acid that is pyruvic acid substituted at position 3 by a fumaryl group. It is a 4,6-dioxohept-2-enedioic acid and a beta-diketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-fumarylpyruvate(2-)." +118796896,PD-153035(1+) is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035. +71768143,"Nicotinate-adenine dinucleotide phosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of nicotinic acid-adenine dinucleotide phosphate. It is a conjugate base of a nicotinic acid-adenine dinucleotide phosphate." +44602456,6-aminopenicilloyl-butylamine is an amide formed between 6-aminopenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a 6-aminopenicillanic acid. +14505,"2-acetylfuran is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone." +796,"Iminoaspartic acid is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It derives from a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-)." +14057,"3,3-dimethylbutyric acid is a dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals." +46906066,Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +25201525,1-palmitoylglycerone 3-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerone 3-phosphate. +124079392,"Isobrucine N-oxide is a monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, an aromatic ether and a tertiary amine oxide." +44237293,3-(3-methylthio)propylmalic acid is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 3-(3-methylthio)propylmalate(2-). +86289708,"Ascr#37 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,20R)-20-hydroxyhenicos-2-enoic acid. It is a conjugate acid of an ascr#37(1-)." +632,"2,3,4,5-tetrahydrodipicolinic acid is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a tetrahydropyridine. It derives from a dipicolinic acid. It is a conjugate acid of a 2,3,4,5-tetrahydrodipicolinate(2-)." +16737471,"Antrocapmphin A is a methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent." +7888,Hydroxycitronellal is the tertiary alcohol arising from addition of water across the C=C double bond of citronellal. It has a role as an allergen and a fragrance. It derives from a citronellal. +126456459,Anaerobilin is a linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is a linear tetrapyrrole and a dicarboxylic acid. It is a tautomer of an anaerobilin dizwitterion. +12337017,"7-hydroxyticlopidine is a thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of monochlorobenzenes, a tertiary amino compound and an organic hydroxy compound. It derives from a ticlopidine." +72193768,"(2E,8Z,11Z,14Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-)." +122198245,"Pyranonigrin G is a member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone." +29919282,(R)-imazamox(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox. It is a conjugate base of a (R)-imazamox. It is an enantiomer of a (S)-imazamox(1-). +92383,"Pyrazoxyfen is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and 2-oxo-2-phenylethoxy groups, respectively. A pro-herbicide (for the corresponding 5-hydroxypyrazole), it is used as a pre- or post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of acetophenones, a member of pyrazoles and a dichlorobenzene." +71581148,N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +55283,"Itraconazole is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as a P450 inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a Hedgehog signaling pathway inhibitor. It is a member of triazoles, a dioxolane, a N-arylpiperazine, a dichlorobenzene, a cyclic ketal, a conazole antifungal drug, a triazole antifungal drug and an aromatic ether." +7576,"4,4'-dichlorodiphenylmethane is a chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is a member of monochlorobenzenes and a chlorophenylmethane. It derives from a hydride of a diphenylmethane." +24847884,Gadodiamide is a non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent. +122706208,"Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a carbohydrate acid, a monocarboxylic acid and a tetrasaccharide. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-)." +21999814,"4-acetylphenyl sulfate is a phenyl sulfate oxoanion that is the conjugate base of 4-acetylphenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-acetylphenyl hydrogen sulfate." +46931156,"Alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is a six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide." +11690217,"(S)-temafloxacin is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has S configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (R)-temafloxacin." +135398565,"8-oxo-dGTP is a purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It has a role as a mutagen. It is a conjugate acid of an 8-oxo-dGTP(3-)." +129626626,"Pyridinium-3,5-biscarboxylic acid mononucleotide is a pyridine nucleotide having 3,5-dicarboxypyridine as the nucleobase. It is a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-biscarboxylate mononucleotide(3-)." +16756786,"Pyranonigrin A is a member of the class of pyranopyrroles that is 2-[(1E)-prop-1-en-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione carrying two additional hydroxy substituents at positions 3 and 7. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a marine metabolite and an antioxidant. It is a pyranopyrrole, a gamma-lactam, an enol, a secondary alcohol and a cyclic ketone." +2303,"Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is a pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is a dihydropyridine, a methyl ester, a C-nitro compound and a member of (trifluoromethyl)benzenes." +53239744,"Gly-Chg-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +68018336,"Pyriminostrobin is a member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by 2,4-dichloroanilino, trifluoromethyl, and {2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzyl}oxy groups, respectively. An acaricide used for the control of mites on citrus and cotton crops. It has a role as an acaricide. It is a member of pyrimidines, a dichlorobenzene, an enol ether, an organofluorine compound, an aromatic ether, a secondary amino compound, a methyl ester and a substituted aniline." +54693535,2-coumarate is a coumarate that is the conjugate base of 2-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 2-coumaric acid. +21158881,"2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol is an optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon. It has a role as an epitope. It is a tetramine and an aldehyde hydrate." +30751,"Fludarabine phosphate is a purine arabinonucleoside monophosphate having 2-fluoroadenine as the nucleobase. A prodrug, it is rapidly dephosphorylated to 2-fluoro-ara-A and then phosphorylated intracellularly by deoxycytidine kinase to the active triphosphate, 2-fluoro-ara-ATP. Once incorporated into DNA, 2-fluoro-ara-ATP functions as a DNA chain terminator. It is used for the treatment of adult patients with B-cell chronic lymphocytic leukemia (CLL) who have not responded to, or whose disease has progressed during, treatment with at least one standard alkylating-agent containing regimenas. It has a role as an antimetabolite, an antineoplastic agent, an immunosuppressive agent, an antiviral agent, a prodrug and a DNA synthesis inhibitor. It is an organofluorine compound, a nucleoside analogue and a purine arabinonucleoside monophosphate. It derives from a 2-fluoroadenine." +126843457,"Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a trisaccharide derivative and an alpha-D-galactoside." +3083438,"Kadsurenin K is a neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan and a member of guaiacols." +45357356,"Ketorolac tromethamine is an organoammonium salt resulting from the mixture of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a ketorolac(1-) and a member of Htris." +32051,"Zinc(2+) is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor." +14410,Decabromodiphenyl ether is a polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has a role as a neurotoxin. +10909908,L-methionine (S)-S-oxide is the (S)-oxido diastereomer of L-methionine S-oxide. It is an enantiomer of a D-methionine (R)-S-oxide. It is a tautomer of a L-methionine (S)-S-oxide zwitterion. +123132013,"N-deethylaconine is a diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a secondary amino compound. It derives from a hydride of an aconitane." +131801214,AZD1979(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is a conjugate acid of an AZD1979. +961,Hydroxide is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water. +62959,"Trovafloxacin is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+)." +5479529,"Cefuroxime is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether." +6419735,3-hydroxy-3-methyl-2-oxobutanoate is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxobutanoic acid. +53356726,11alpha-hydroxyprogesterone 11-glucosiduronic acid is a steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage. It derives from an 11alpha-hydroxyprogesterone. +90658321,"9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA." +51351725,Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino hexasaccharide and a glucosamine oligosaccharide. +5699,"Xanthurenic acid is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has a role as a metabotropic glutamate receptor agonist, an iron chelator, a vesicular glutamate transport inhibitor and an animal metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a xanthurenate." +5281,"Octadecanoic acid is a C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. It has a role as a plant metabolite, a human metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a saturated fatty acid. It is a conjugate acid of an octadecanoate. It derives from a hydride of an octadecane." +9692,"Kynuramine is an aromatic ketone that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has a role as a metabolite. It is a substituted aniline, a primary amino compound and an aromatic ketone." +216840,"6,12-dimethyldibenzo[d,d']benzo[1,2-b:4,5-b']bisthiophene is an organic heteropentacyclic compound that is p-xylene in which the 2-3 and 5-6 bonds of the benzene ring have each been fused with the b edge of a benzothiophene moiety. It has a role as a mutagen. It is an organic heteropentacyclic compound and an organosulfur heterocyclic compound." +53356206,"(+)-(7'S,8S,8'S)-3',4-dihydroxy-2',3,4',5-tetramethoxy-6',9-epoxy-2,7'-cyclolignan-9'-ol is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an aromatic ether, a primary alcohol and a polyphenol." +11966162,"3-oxooctanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoyl-CoA and a 3-oxooctanoic acid. It is a conjugate acid of a 3-oxooctanoyl-CoA(4-)." +24402,Ammonium dihydrogen phosphate is the ammonium salt of phosphoric acid (molar ratio 1:1). It has a role as a fertilizer. It contains a dihydrogenphosphate. +20843368,Isobutylglucosinolic acid is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of an isobutylglucosinolate. +164628,DTDP is a thymidine phosphate having a diphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a thymidine phosphate. It is a conjugate acid of a dTDP(3-). +86289933,Hercynylcysteine sulfoxide zwitterion is an L-alpha-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylcysteine sulfoxide. +71627194,"(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)." +25245420,(R)-lipoyl-AMP(1-) is a lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3. It is a conjugate base of a (R)-lipoyl-AMP. +145712508,Pibutidine(1+) is a piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3. It is a conjugate acid of a pibutidine. +45480541,Riboflavin(1-) is the anion resulting from removal of a proton from the nitrogen at the 3 position (between the two carbonyl gropus) of riboflavin. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a riboflavin. +6166852,"(5E)-5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a sulfone." +25203682,Aminomalonate(1-) is conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an aminomalonic acid. +734154,(E)-2-methoxycinnamic acid is a member of the class of cinnamic acids that is trans-cinnamic acid carrying a methoxy substituent at position 2 on the benzene ring. It has a role as a Brassica napus metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of cinnamic acids and a monomethoxybenzene. It derives from a trans-cinnamic acid. +71581207,N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +71602,N'-acetylisoniazid is a carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has a role as a metabolite. It derives from an isoniazide. +6918505,"JWH-133 is a dibenzopyran that is Delta(9)-tetrahydrocannabinol which is lacking the hydroxy group and in which the pentyl group at position 3 has been replaced by a 1,1-dimethylbutyl group. A potent and highly selective CB2 receptor agonist. It has a role as a CB2 receptor agonist, an antineoplastic agent, a vasodilator agent, an anti-inflammatory agent, an apoptosis inhibitor, an analgesic and an opioid analgesic. It is a dibenzopyran, an organic heterotricyclic compound and a benzochromene." +132282542,"(7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate in which the chiral centre at position 14 has S-configuration. It is a conjugate base of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid." +6951328,Vanillylamine(1+) is an arylmethylammonium that is the conjugate acid of vanillylamine obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a vanillylamine. +5283264,14-methylhexadecan-1-ol is a long-chain primary fatty alcohol that is hexadecan-1-ol substituted by a methyl group at position 14. It derives from a hexadecan-1-ol. +9839326,"Ala-Asp-Pro is a tripeptide composed of L-alanine, L-aspartic acid, and L-proline units joined in sequernce by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-proline." +329983,"Menthofuran is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid." +2759573,Methoxypoly(ethylene glycol)-maleimide is a poly(ethylene glycol) derivative that is methoxypoly(ethylene glycol) in which the terminal hydroxy group has been converted to the corresponding 2-maleimidoethyl ether. Used particularly for the mPEGylation of free thiol groups in cysteine residues of proteins. It has a role as a reagent. It is a poly(ethylene glycol) derivative and a member of maleimides. +46936555,Beta-D-GalpNAc-(1->4)-beta-D-GalpNAc is an amino disaccharide consisting of two 2-acetamido-beta-D-galactopyranse residues linked by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine. +86289634,S. flexneri serotype 2a O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of acetyl groups to 60% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 2a and shows the most common repeating unit. It has a role as an antigen. +25700,4-sulfanylbutanoic acid is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a thiol and a monocarboxylic acid. It is a conjugate acid of a 4-sulfanylbutanoate. +11487079,"Rostratin B is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone and a diol." +6921590,(S)-dichlorprop(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (S)-dichlorprop. It is an enantiomer of a (R)-dichlorprop(1-). +86289848,"Bhos#20 is an omega-hydroxy fatty acid ascaroside that is oscr#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#20 and a (3R)-3,12-dihydroxylauric acid. It is a conjugate acid of a bhos#20(1-)." +11966199,3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA is a 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position. It derives from a propionyl-CoA. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-). +86289190,"(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid." +45266746,"N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has a role as a human metabolite. It is an iminium ion and an ammonium ion derivative. It is a conjugate acid of a N-[(E)-4-aminobutylidene]propane-1,3-diamine." +6919101,Pivalate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is a conjugate base of a pivalic acid. +75452,"1-(4-methoxyphenyl)methanamine is an aralkylamino compound that is benzylamine substituted by a methoxy group at the para position. It is a primary amino compound, an aromatic ether and an aralkylamino compound." +5460314,Cholate is a bile acid anion that is the conjugate base of cholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a cholic acid. +29697,"Prothiocarb is a monothiocarbamic ester that is ethanethiol in which the hydrogen attached to the sulfur is replaced by a [3-(dimethylamino)propyl]carbamoyl group. Formerly used (generally as the hydrochloride salt) as an agricultural fungicide, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a monothiocarbamic ester and a tertiary amino compound." +16091865,"Maoecrystal Z is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, an aldehyde, a delta-lactone and a bridged compound." +6199,"Psoralen is the simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like Psoralea corylifolia and Ficus salicifolia. It has a role as a plant metabolite." +44229190,"D-mannosyl ditrans,polycis-undecaprenyl phosphate(1-) is the organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl ditrans,polycis-undecaprenyl phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-mannosyl ditrans,polycis-undecaprenyl phosphate." +2804644,"2-fluoro-6-(4-methoxyphenoxy)benzonitrile is an aromatic ether that is diphenyl ether substituted by a cyano group, fluoro group and a methoxy group at positions 1,2 and 4, respectively. It is an aromatic ether, a member of monofluorobenzenes and a nitrile. It derives from a diphenyl ether." +135567477,"1-O-[4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +21933884,"2,3-dihydroxy-3-methylbutanoate is a hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2,3-dihydroxy-3-methylbutanoic acid." +54711812,"Sch 210971 is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a Chaetomium metabolite and a chemokine receptor 5 antagonist. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes." +11987811,"4-pregnen-20,21-diol-3-one is a 3-oxo Delta(4)-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21. It has a role as a bacterial xenobiotic metabolite, an Escherichia coli metabolite and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It is a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane." +18981459,"6-hydroxyhex-3-enoic acid is a medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent. It is a medium-chain fatty acid, a straight-chain fatty acid, a hydroxy monounsaturated fatty acid and a homoallylic alcohol. It derives from a 3-hexenoic acid." +9963968,"Fattiviracin A1 is a carbohydrate-containing antibiotic isolated from the fermentation broth of Streptomyces microflavus strain No. 2445 and exhibits antiviral activity against herpes simplex virus type 1 (HSV-1), varicella-zoster virus (VZV), influenza A virus and human immunodeficiency virus type 1 (HIV-1). It has a role as a metabolite, an anti-HSV-1 agent, an anti-HIV-1 agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a carbohydrate-containing antibiotic, a beta-D-glucoside, a fatty acid derivative and a macrodiolide." +136165271,"7-formamidino-7-deazaguanine(1+) is a carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of a 7-formamidino-7-deazaguanine." +5462475,"1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate is a scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. It derives from a scyllo-inositol. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion." +5568,"Triflupromazine is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine." +16678941,"Lumacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an aromatic amide, a member of cyclopropanes, a member of benzodioxoles and an organofluorine compound." +440388,"1D-myo-inositol 1,2,4,5,6-pentakisphosphate is a myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-)." +5289403,L-seryl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-). +73558,"Mandelamide is a monocarboxylic acid amide that is phenylacetamide in which one of the benzylic hydrogens has been replaced by a hydroxy group. It is a monocarboxylic acid amide, a member of benzyl alcohols and a secondary alcohol. It derives from a phenylacetic acid." +5283171,"5-HPETE is a HPETE that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid in which the hydroperoxy group is located at position 5. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-HPETE(1-)." +119058186,N-icosanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-icosanoyltaurine. +25242622,"Motualevic acid A is an enamide obtained by the formal condensation of the amino group of glycine with the carboxy group of 14,14-dibromotetradeca-2,13-dienoic acid (the 2E stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid, an enamide, an organobromine compound, a N-acylglycine and a fatty amide." +9304,"Diodone is a 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has a role as a radioopaque medium. It is a member of 4-pyridones, a monocarboxylic acid and an organoiodine compound." +5487427,"Tiotropium is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent." +25245165,"5,6-bis(diphospho)-1D-myo-inositol tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has a role as a Saccharomyces cerevisiae metabolite." +91972266,Ketomycolate type-1 (X) is the conjugate base of ketomycolic acid type-1 (X). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. +71768080,"2'-[2-(5-phosphoribosyl)-5-phosphoribosyl]-5'-AMP is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent, the 2-hydroxy group of which itself carries a further 5-phospho-beta-D-ribosyl substituent. Branched portion of poly(ADP-Rib) [poly(adenosine diphosphate ribose)]." +44224053,Se-methyl-L-selenocysteinium is an L-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinium. +445213,"6-{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl}thymine is a pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine." +193530,2-hydroxyadipic acid is an adipic acid derivative having a 2-hydroxy substituent. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxyadipate(2-). +9958,"4-methylcatechol is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as a hapten, a carcinogenic agent, an antioxidant, a human metabolite and a plant metabolite." +7002,1-methylnaphthalene is a methylnaphthalene carrying a methyl substituent at position 1. It has a role as a carcinogenic agent and a plant metabolite. +5282165,"Josamycin is a macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has a role as an antibacterial drug and a metabolite. It is a macrolide antibiotic, an aldehyde, a tertiary amino compound, a tertiary alcohol, an acetate ester, a disaccharide derivative and a glycoside." +5748601,"Quercetin 7-O-alpha-L-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-L-rhamnopyranose." +57339216,"[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate is a hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid." +135398580,Molybdopterin(3-) is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is a conjugate base of a molybdopterin. +131801224,1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-) is a galactosylceramide sulfate(1-) that is the conjugate base of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine. +9796266,"Isotianil is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a nitrile, an organochlorine compound, an anilide fungicide and a member of 1,2-thiazoles." +91860203,"Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcNAc-OH is a glycosyl alditol derivative consisting of D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-glucosaminitol residues joined in sequence by (1->4) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides, a glycoside and a glucosamine oligosaccharide. It derives from a N-acetyl-D-glucosaminitol." +25010763,"N,N-dihydroxytrihomomethionine is an N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N,N-dihydroxytrihomomethioninate." +533876,6-aminohexyl phosphate is a monoalkyl phosphate in which the alkyl group is specified as 6-aminohexyl. It is a monoalkyl phosphate and a primary amino compound. +5459820,D-xylulose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-xylulose 5-phosphate. +5599,"2-imino-3-(indol-3-yl)propanoic acid is a dehydroamino acid that is tryptophan in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a dehydroamino acid, a ketimine, a tryptophan derivative and a member of indoles. It is a conjugate acid of a 2-imino-3-(indol-3-yl)propanoate. It is a tautomer of an alpha,beta-didehydrotryptophan and a 2-iminio-3-(indol-3-yl)propanoate." +46224547,(3Z)-phycoerythrobilin(2-) is dicarboxylate anion of (3Z)-phycocyanobilin. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3Z)-phycoerythrobilin. +6857344,4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-). +6857677,Oxidooxomethyl is an organic radical anion obtained from carbon dioxide. It is a metabolite of carbon tetrachloride. It has a role as a xenobiotic metabolite. It is a carbon oxide and an organic radical anion. +118753624,"Cyclosporin A metabolite M25 is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, while residue 4, N-methylleucine, has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol. It derives from a cyclosporin A metabolite M17 and a cyclosporin A metabolite M21." +70678804,"Beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol." +5460850,L-tryptophanyl radical is the L-enantiomer of tryptophanyl radical. It has a role as an animal metabolite and a plant metabolite. It is a L-amino acid radical and a tryptophanyl radical. It derives from a L-tryptophan. It is a conjugate base of a L-tryptophanyl radical cation. It is an enantiomer of a D-tryptophanyl radical. +75846,"4,4'-dipyridyl disulfide is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines." +25105202,"N-[11-([1,1'-biphenyl]-4-yl)undecanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose." +49859685,N-acetyl-alpha-D-galactosamine 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a N-acetyl-alpha-D-galactosamine 1-phosphate. +53320911,"Nor-6,7-secoangustilobine A, (rel)- is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid." +42626426,5-methyl-L-arginine is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. It derives from a L-arginine. +91852665,"Normethylfondaparinux is a heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux. It has a role as an anticoagulant. It is an oligosaccharide sulfate, an amino pentasaccharide and a heparin pentasaccharide." +50900934,"Ipomotaoside A is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a resin glycoside, a tetrasaccharide derivative, a cinnamate ester, a macrocyclic lactone, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid." +4694097,Methyl sulfate(1-) is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is a conjugate base of a methyl sulfate. +36336,"15-crown-5 is a saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is a crown ether and a saturated organic heteromonocyclic parent." +6443968,"Tuberonic acid is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has a role as a member of jasmonates and a plant metabolite. It is a member of cyclopentanones, a primary alcohol, an oxo monocarboxylic acid and a homoallylic alcohol. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a tuberonate." +15047,Pseudouridine is a C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. It has a role as a fundamental metabolite. +6420237,"Allyl octadecyl oxalate is a diester obtained by the formal condensation of both the carboxy group of oxalic acid with the hydroxy groups of allyl alcohol and stearyl alcohol respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an allyl alcohol, an oxalic acid and an octadecan-1-ol." +53493447,"Fatsicarpain B is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a monocarboxylic acid, a pentacyclic triterpenoid and a sulfuric ester. It derives from a hydride of an oleanane." +10874923,"2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-N3 is the N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group. It is a N-glycosyl compound, an azide and a deoxy oligosaccharide derivative." +10457,"Suberic acid is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a conjugate acid of a suberate(2-) and a suberate." +10541,Trimethyl phosphate is a trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has a role as an insect attractant. +5487635,"Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside] is a quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has a role as an antioxidant and a plant metabolite. It is a quercetin O-glucoside, a disaccharide derivative and a tetrahydroxyflavone." +23252151,"Variecoxanthone C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a (3,3-dimethyoxiran-2-yl)methyl group at position 5, a hydroxy group at position 8, a hydroxymethyl group at position 1, a methyl group at position 3 and a prenyloxy group at position 2. It has been isolated from Aspergillus. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, an epoxide and an aromatic primary alcohol." +4633,"Oxybuprocaine is a benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester ""caine"") used especially in ophthalmology and otolaryngology. It has a role as a local anaesthetic, a topical anaesthetic and a drug allergen. It is a benzoate ester, a tertiary amino compound, a substituted aniline and an amino acid ester. It derives from a 2-diethylaminoethanol." +5460527,Diazynium is a nitrogen hydride. It is a conjugate base of a diazynediium. It is a conjugate acid of a dinitrogen. +72936,"Sophoraflavanone G is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has a role as an antioxidant, an antimalarial, an antimicrobial agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +5281946,3-methylgalangin is a monomethoxyflavone that is galangin in which the hydroxy group at position 3 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin. +92136154,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide." +423,2-amino-4-oxopentanoic acid is a derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. It is a 4-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a valeric acid. It is a tautomer of a 2-amino-4-oxopentanoic acid zwitterion. +14543446,"Cucurbitadienol is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It derives from a hydride of a cucurbitane." +193344,"N(6),N(6)-dimethyl-L-lysine is an L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid." +68740,"Zoledronic acid is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has a role as a bone density conservation agent. It is a member of imidazoles and a 1,1-bis(phosphonic acid)." +12541,"Thiometon is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethylsulfanyl)ethanethiol." +10169040,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp." +135886617,Thiamine hydrochloride dihydrate is a hydrate that is the dihydrate form of thiamine hydrochloride. It has a role as a B vitamin. It contains a thiamine hydrochloride. +86289527,"13,14-dihydrolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydrolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion." +7835,"Epichlorohydrin is an epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. It is an organochlorine compound and an epoxide. It derives from a 1,2-epoxypropane." +72551463,"(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA." +135398687,"L-erythro-7,8-dihydrobiopterin is a 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-7,8-dihydrobiopterin." +52940090,"Undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine." +6896,"2,6-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has a role as a carcinogenic agent and a drug metabolite. It is a primary arylamine and a dimethylaniline." +119058171,S-tetradecanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-tetradecanoyl-4'-phosphopantetheine. +1369,8-anilinonaphthalene-1-sulfonic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has a role as a fluorescent probe. It is an aminonaphthalene and a naphthalenesulfonic acid. +2474,"1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide is a piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is a piperidinecarboxamide, an aromatic amide and a tertiary amino compound. It is a conjugate base of a 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium." +11274280,"Quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside) is a quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a disaccharide derivative, a cinnamate ester and a quercetin O-glycoside. It derives from a trans-caffeic acid." +71728450,"Cuevaene A is a monocarboxylic acid that is (2E,4Z,6E)-4-methoxy-6-methylhepta-2,4,6-trienoic acid substituted at position 7 by an 8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl group. It has a role as a metabolite. It is an enol ether, a member of dibenzofurans, a member of phenols and an alpha,beta-unsaturated monocarboxylic acid." +9878,"Fluorometholone is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone." +11408160,"Hesseltin A is an organic heteropentacyclic compound with a mixed polyketide-terpenoid origin isolated from Penicillium hesseltinei. It has been shown to exhibit antiviral activity. It has a role as an antiviral agent and a Penicillium metabolite. It is an organic heteropentacyclic compound, a cyclic ether, a bridged compound, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal." +9943752,"Beta-isosalicin is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a member of phenols." +70697870,"2-O-E-p-coumaroyl alphitolic acid is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of Zizyphus jujuba and Ziziphus cambodianus. It has a role as an antiplasmodial drug and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of a lupane." +9552914,"Rhosin is a D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs It has a role as a RhoA inhibitor, a RhoC inhibitor and an antineoplastic agent. It is a D-tryptophan derivative, a quinoxaline derivative and a hydrazone." +70679112,N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +6603906,"(R)-proglumide is the (R)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a D-glutamic acid derivative. It is an enantiomer of a (S)-proglumide." +5461017,"Icosanoate is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 20:0 and a 2-saturated fatty acid anion. It is a conjugate base of an icosanoic acid." +27400,"Pizotifen is a benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It derives from a piperidine. It is a conjugate base of a pizotifen(1+)." +72715763,Ac-Asp-Glu-Glu is a dipeptide composed of one N-acetyl-L-aspartic acid and two L-glutamic acid units joined in sequence. It is a conjugate acid of an Ac-Asp-Glu-Glu(4-). +44457547,Alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with a D-Man-alpha(1->6)-[D-Xyl-beta(1->2)-D-Man-alpha(1->3)]-D-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen. +488250,"20(29)-lupene-1beta,3beta-diol is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane." +91655,"Chlorethoxyfos is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor." +1060,Pyruvic acid is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It derives from a propionic acid. It is a conjugate acid of a pyruvate. +16723565,"Michaolide C is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol." +6971062,(S)-3-aminoisobutyric acid zwitterion is an amino acid zwitterion obtained by transder of a proton from the carboxy to the amino group of (S)-3-aminoisobutyric acid; major species at pH 7.3. It is a tautomer of a (S)-3-aminoisobutyric acid. +71728349,"Thr-Trp-Asp is a tripeptide composed of L-threonine, L-tryptophan, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-tryptophan and a L-aspartic acid." +3382781,Aconitate(3-) is a tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is a conjugate base of an aconitic acid. +156840,"(S)-metalaxyl is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the less active S-enantiomer of metalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a metalaxyl-M." +11988283,DTTP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the triphosphate OH groups of dTTP; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dTTP(3-). +50993752,"Eutypoid E is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol." +11527067,"Scutebarbatine C is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a benzoate ester, a butenolide, a pyridine alkaloid and a member of octahydronaphthalenes." +443211,DTDP-4-dehydro-beta-L-rhamnose is a dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of a dTDP-4-dehydro-beta-L-rhamnose(2-). +54675856,"(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 6-oxo monocarboxylic acid anion. It is a conjugate base of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid." +21145148,Galactitol 1-phosphate(2-) is dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a galactitol 1-phosphate. +447277,"2-trans,6-trans,10-trans-geranylgeranyl diphosphate is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)." +126456547,"Mycobilin b is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is an arenecarbaldehyde, an aromatic ketone, a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a mycobilin b(2-)." +14458886,"3-deacetylsalannin is a limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a salannin." +6262,"L-ornithine is an optically active form of ornithine having L-configuration. It has a role as a hepatoprotective agent, an algal metabolite and a mouse metabolite. It is an ornithine and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-ornithinium(1+). It is a conjugate acid of a L-ornithinate. It is an enantiomer of a D-ornithine." +29918994,Tenofovir(1-) is a phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a conjugate base of a tenofovir (anhydrous). +70678626,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)}-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +21576182,6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin is a C-glycosyl compound that is luteolin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin. +25202995,Alpha-D-xylose 1-phosphate(2-) is dianion of alpha-D-xylose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It derives from an alpha-D-xylose. It is a conjugate base of an alpha-D-xylose 1-phosphate. +86289543,(E)-2-methylpentadec-2-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-2-methylpentadec-2-enoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (E)-2-methylpentadec-2-enoyl-CoA. +59074148,"4-hydroxy-2,5-dimethylfuran-3-olate is an organic anion that is the conjugate base of 4-hydroxy-2,5-dimethyl-3-furanone, obtained by deprotonation of the hydroxy group with concomitant keto/enol-type tautomerisation. It is thought to be a major microspecies at pH 7.3. It is a conjugate base of a 4-hydroxy-2,5-dimethylfuran-3-one." +171489,"5-O-methyl embelin is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has a role as a metabolite, a hepatitis C protease inhibitor, an antileishmanial agent and an antineoplastic agent. It is an enol ether and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin." +4737,"Pentobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist." +5281119,"Myristoleic acid is a tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. It has a role as an apoptosis inducer, a plant metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a tetradecenoic acid and a long-chain fatty acid. It is a conjugate acid of a myristoleate." +92136178,Bis(p-nitrophenyl)phosphocholine is a member of the class of phosphocholines obtained by formal condensation of the phosphate group of phosphocholine with the phenolic groups of two molecules of 4-nitrophenol. It has a role as a chromogenic compound. It is a member of phosphocholines and a C-nitro compound. It derives from a 4-nitrophenol. +544370,"Bicyclo[2.2.2]octane-2,6-dione is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an alicyclic ketone and a bridged compound." +11811519,"6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion is zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate." +72734664,"Fluopimomide is a benzamide resulting from the formal condensation of the carboxy group of 2,3,5,6-tetrafluoro-4-methoxybenzoic acid with the amino group of 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine. It is a benzamide fungicide, synthesized by Shandong Sino-Agri United Biotechnology Co., Ltd (China). Used for the control of cucumber and grape downy mildew, phytophthora capsici, litchi downy blight, potato late blight, rice sheath blight, and cotton rhizoctonia solani. It has a role as an antifungal agrochemical. It is a monochloropyridine, a benzamide fungicide, an organofluorine compound, a member of benzamides and a monomethoxybenzene." +135540987,Queuosine is a nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents. +19539,3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. +54691349,"Desmethyldescarbamoylnovobiocin is a hydroxycoumarin that is novobiocin lacking the 3-O-carbamoyl and 4-O-methyl groups from the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hexoside, a hydroxycoumarin and a monosaccharide derivative. It is a conjugate acid of a desmethyldescarbamoylnovobiocin(1-)." +52952640,"Lehualide J is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a sulfoxide." +5460221,"Oleate is a C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleic acid." +25203074,"(S)-reticulinium(1+) is an ammonium ion that is the conjugate acid of (S)-reticuline, arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (S)-reticuline." +9911790,"(+)-cis-epsilon-viniferin is a stilbenoid that is the (+)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (-)-cis-epsilon-viniferin." +7085,"Pyronin Y is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method. It has a role as a histological dye. It is an iminium salt and an organic chloride salt. It contains a pyronin Y cation." +3393,"Flurazepam is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a tertiary amino compound." +71768127,"(R)-2-hydroxylignocerate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxylignoceric acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxylignoceric acid." +2331,Benzamide is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides. +71768151,2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonyl-sn-glycero-3-phosphoethanolamine. +78165,"2-(N-morpholino)ethanesulfonic acid is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is an organosulfonic acid and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholiniumyl)ethanesulfonate." +11297,"4-hydroxytryptamine is a member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. It is a member of tryptamines, a member of hydroxyindoles and a primary amino compound. It is a conjugate base of a 4-hydroxytryptamine(1+)." +146428,"Asperlicin E is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteroheptacyclic compound, an aminal and a tertiary alcohol." +16070029,Phorbine is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines. +135956785,3-[(4-trimethylammoniophenyl)diazenyl]-AcTyrGlyGly is a tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound. +19800,"2-butyl-1-octanol is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane." +44263852,D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol is an amino tetrasaccharide consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen. +138911106,"Phe-Arg-Thr is a tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. It derives from a L-phenylalanine, a L-arginine and a L-threonine." +91860458,"Beta-D-GlcpNAc-(1->4)-beta-D-Manp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Manp." +44256603,"1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine is a 1,2-dialkyl-sn-glycero-3-phosphocholine in which the 1- and 2- alkyl groups are specified as [3]-ladderanehexanyl and [3]-ladderaneoctanyl respectively. It has a role as a human xenobiotic metabolite." +20606309,"Creatinate is a monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group. It is a conjugate base of a creatine and a creatine zwitterion." +86289787,"Oscr#27 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-16-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-16-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an oscr#27(1-)." +22939787,"12-(octadecanoyloxy)octadecanoate is a monocarboxylic acid anion that is the conjugate base of 12-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-(octadecanoyloxy)octadecanoic acid." +45480589,Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is the pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages. +5360696,"Dextromethorphan is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has a role as a NMDA receptor antagonist, a neurotoxin, a xenobiotic, an environmental contaminant, an antitussive, a prodrug and a oneirogen. It derives from a dextrorphan. It is an enantiomer of a levomethorphan." +44559077,"(2S)-6-(gamma,gamma-dimethylallyl)-5,4'-dihydroxy-3'-methoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a dihydroxyflavanone, an extended flavonoid, a monomethoxyflavanone, a pyranochromane, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones." +195923,Beta-D-GlcpNAc-(1->3)-D-Gal-OH is a disaccharide that is D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a galactitol. +3035405,"Caspofungin acetate is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an acetate salt and an antibiotic antifungal drug. It contains a caspofungin." +439391,(R)-2-hydroxyglutaric acid is the (R)-enantiomer of 2-hydroxyglutaric acid. It has a role as an algal metabolite. It is an enantiomer of a (S)-2-hydroxyglutaric acid. +160603,"L-allysine is an optically active form of allysine having L-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an allysine, a non-proteinogenic L-alpha-amino acid and an aminoadipate semialdehyde. It is a tautomer of a L-allysine zwitterion." +24503,Dichromate(2-) is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate. +2751795,"Horminone is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has a role as an antibacterial agent, an antineoplastic agent and a metabolite. It is an abietane diterpenoid, a secondary alcohol, a hydroxyquinone and a member of p-quinones." +136047355,"(+)-2-epi-prezizaene is a tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8. It is a sesquiterpene and a tricyclic hydrocarbon." +49852390,"(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration. It is an enantiomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." +16759353,"Hepoxilin B3 is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has a role as a human xenobiotic metabolite and an algal metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a hepoxilin B3(1-)." +72193665,"(+)-taxifolin 3-O-alpha-L-arabinofuranoside is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinofuranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinofuranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinofuranose and a (+)-taxifolin." +5287969,"Alvocidib is a synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antirheumatic drug and an apoptosis inducer. It is a dihydroxyflavone, a hydroxypiperidine, a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of an alvocidib(1+)." +90657331,"1-(methylthio)ribulose 5-phosphate is a ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group. It has a role as a bacterial metabolite. It is a ketopentose phosphate, a thiosugar and a methyl sulfide. It derives from a D-ribulose. It is a conjugate acid of a 1-(methylthio)ribulose 5-phosphate(2-)." +91828237,"(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid is a tricarboxylic acid that is pent-3-ene-1,2,5-tricarboxylic acid carrying an oxo substituent at position 5 (the 2R,3E-stereoisomer). It is a conjugate acid of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate." +72193819,"(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA." +4939,Propidium is a quaternary ammonium ion and a member of phenanthridines. It has a role as an intercalator and a fluorochrome. +12292,"3-methyladipic acid is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate." +70678648,"1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol." +9928024,"Ammonium polyphosphate is an inorganic ammonium salt of polyphosphate. It is used as a flame retardant and as a fertilizer. The chain length (n) of this polymer is variable and can be linear or branched. It has a role as a flame retardant, a fertilizer and a food emulsifier. It contains a polyphosphate." +132282451,Oscr#22-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. It derives from an oscr#22. It is a conjugate acid of an oscr#22-CoA(4-). +16526,"2-amino-Delta(2)-thiazoline-4-carboxylic acid is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively. It is a member of 1,3-thiazoles and a sulfur-containing amino acid. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion." +189741,Beta-citrylglutamic acid is an N-acyl-L-glutamic acid in which the acyl group is specified as beta-citryl. It has a role as a human metabolite and an iron chelator. It is a tetracarboxylic acid and a N-acyl-L-glutamic acid. It derives from a citric acid. +440163,(S)-3-(indol-3-yl)-2-oxobutyric acid is the (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate acid of a (S)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyric acid. +129900335,"N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide is a synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. It derives from a C16 phytosphingosine." +14778159,"Robustaflavone 7,4',7''-trimethyl ether is a biflavonoid that is the 7,4',7''-trimethyl ether derivative of robustaflavone. Isolated from Selaginella doederleinii, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from a robustaflavone." +131953097,"1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate is a retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid." +72551457,"(2R,3R)-trans-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a ferulic acid and a L-tartaric acid. It is an enantiomer of a (2S,3S)-trans-fertaric acid." +5326,"Sulfamethoxydiazine is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide." +137333835,(E)-4-hydroxynon-2-enoate is a hydroxy monounsaturated fatty acid anion arising from the deprotonation of the carboxy group of (2E)-4-hydroxynon-2-enoic acid. It is a conjugate base of a (2E)-4-hydroxynon-2-enoic acid. +134160308,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->3), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence." +443059,Spinosyn A is a spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide. +54213352,4-(5-O-phospho-beta-D-ribofuranosyl)phenol is a ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer). It has a role as a bacterial metabolite. It is a C-glycosyl compound and a ribose monophosphate. It is a conjugate acid of a 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-). +118797948,N-tricosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d40:1). It derives from a 14-methylhexadecasphingosine and a tricosanoic acid. +31242,4-ethylphenol is a member of the class of phenols carrying an ethyl substituent at position 4. It has a role as a fungal xenobiotic metabolite. +131150,1-myristoyl-2-stearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are myristoyl and stearoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid. +131708303,"Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Ile-Tyr-Trp-Phe-Phe is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages." +440071,Taurolithocholic acid sulfate is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid of a taurolithocholic acid sulfate(2-). +4282864,"Evans blue(4-) is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is a conjugate base of an Evans blue free acid." +6912404,Eritoran is a lipid A derivative used for the treatment of severe sepsis. It is a conjugate acid of an eritoran(4-). +444008,"Tibolone is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a hormone agonist and a bone density conservation agent. It is a 17beta-hydroxy steroid and a terminal acetylenic compound." +3041745,N-octylhomovanillamide is a monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has a role as a protective agent. It is a monocarboxylic acid amide and a member of guaiacols. It derives from a homovanillic acid. +11902892,Pro-Hyp zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has a role as a human metabolite and a biomarker. It is a tautomer of a Pro-Hyp. +25164048,FUN-1 is halogenated cyanine compound that binds nucleic acids. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. +86289776,Oscr#16 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 10-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid. It is a conjugate acid of an oscr#16(1-). +146170905,4-thiouridine 5'-monophosphate(2-) is a 4-thiouridin 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. +131801218,"(R,R)-3-(3-hydroxydecanoyloxy)decanoate is a 3-hydroxydecanoyl-3-hydroxydecanoate resulting from the deprotonation of the carboxy group of (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid. The major species at pH 7.3. It is a conjugate base of a (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid." +70697770,"Durhamycin B is an aureolic acid that consists of trisaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aureolic acid, a carbohydrate-containing antibiotic, a carbotricyclic compound, a dideoxyhexose derivative and an acetate ester." +23665772,Sodium tetradecyl sulfate is an organic sodium salt having tetradecyl sulfate as the counterion. Used in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves. It has a role as a detergent and a sclerotherapy agent. It contains a tetradecyl sulfate. +91828200,"35-amino-3-methylbacteriohopane-31,32,33,34-tetrol is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a tetrol and a primary amino compound." +6946837,4-amino-5-ammoniomethyl-2-methylpyrimidine is the ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. It is a conjugate acid of a 4-amino-5-aminomethyl-2-methylpyrimidine. +46173177,ADP-D-glycero-beta-D-manno-heptose(2-) is dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-D-glycero-beta-D-manno-heptose. +10871,4-chloroacetanilide is acetamide substituted on nitrogen by a para-chlorophenyl group. It is a member of acetamides and a member of monochlorobenzenes. +129626628,"5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, a pyridine nucleotide and an adenosine 5'-phosphate. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-)." +16109773,"Ardisianoside B is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a hexasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane." +46173314,(KDO)3-lipid IVA is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)3-lipid IVA(7-). +72435,"Picropodophyllotoxin is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a plant metabolite. It is a lignan, a furonaphthodioxole and an organic heterotetracyclic compound." +5366020,"2,3-epoxysqualene is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene. It is an epoxide and a squalene triterpenoid. It derives from a hydride of a squalene." +16738698,Disodium (alpha-D-galactopyranosyluronate)-(1->4)-alpha-D-galactopyranuronate is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It contains an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-). +6010,"Methyltestosterone is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone." +114911,"Aporphine is an isoquinoline alkaloid that is the N-methyl derivative of 5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is an isoquinoline alkaloid fundamental parent, an aporphine alkaloid and a tertiary amino compound." +52923802,1-octadecyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-40:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid. +44611401,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc with beta configuration at the anomeric position of the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope. +126456512,"13-[(9Z)-octadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 13-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-octadecenoyloxy]octadecanoic acid." +92136166,"2-methylhexenoyl-CoA is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexenoic acid. It has a role as a human metabolite. It is a 2-enoyl-CoA, a methyl-branched fatty acyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 2-methylhexenoyl-CoA(4-)." +70788958,"F-9775B is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 1 and 7, and by methyl groups at the 3, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound." +49859674,3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose is a xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-). +70697753,"Dzununcanone is a tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has a role as a metabolite and an antiprotozoal drug. It is a methyl ketone, an enoate ester, a tetracyclic triterpenoid and a methyl ester." +70134,D-alpha-phenylglycine is the R stereoisomer of alpha-phenylglycine. It is an enantiomer of a L-alpha-phenylglycine. It is a tautomer of a D-alpha-phenylglycine zwitterion. +5283501,1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). +443210,DTDP-alpha-D-glucose is a dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTDP-alpha-D-glucose(2-). +102571803,D-erythrulose 4-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a D-erythrulose 4-phosphate. +56927915,"(3S,6R)-6-hydroxy-3,7-dimethyloctanoate is a hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid." +23615302,"4-(2-aminophenyl)-2,4-dioxobutanoate is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-(2-aminophenyl)-2,4-dioxobutanoic acid." +56955915,"Emericellamide D is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group." +86289604,"L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo is a linear trisaccharide comprising two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->3), (1->5) sequence." +10980660,"(2S)-5-Hydroxy-7-methoxy-8-[(E)-3-oxo-1-butenyl]flavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from Tephrosia toxicaria, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a monohydroxyflavanone, a monomethoxyflavanone, a methyl ketone, an enone and an aromatic ketone. It derives from a (2S)-flavanone." +72551500,"(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA." +9397,"Perfluorotributylamine is an organofluorine compound that is tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has a role as a member of greenhouse gas, a solvent and a blood substitute. It derives from a tributylamine." +70697760,"7alpha-hydroperoxy manool is a labdane diterpenoid that is labda-8(17),14-diene substituted by a (R)-hydroxy group at position 13 and an alpha-hydroperoxy group at position 7. Isolated from the aerial parts of Aster spathulifolius, it exhibits moderate cytotoxicity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a peroxol and a tertiary alcohol." +30699,"Cephapirin is a cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It is a conjugate acid of a cephapirin(1-)." +53778848,Beta-D-GlcpNAc-(1->6)-alpha-D-Manp is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-mannose. +31246,"4-heptanone is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane." +12248,"Methyl propenyl ketone is an enone that is pent-2-ene in which the two methylene hydrogens have been replaced by an oxo group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a human urinary metabolite, a biomarker, a plant metabolite and a mouse metabolite." +11792612,"(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid is a very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate." +145944423,L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp is any branched trisaccharide consisting of D-galactopyranose having an L-fucosyl residue at the 2-position and a D-galactosyl residue at the 3-position. +68978,Trimethylarsine is an arsine that is arsane in which each of the hydrogens is substituted by a methyl group. It derives from a hydride of an arsane. +11292680,"N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide is a hydroxamic acid that is N-hydroxy-D-valinamide in which the alpha-amino group has been substituted by isopropoxy and [biphenyl]-4-ylsulfonyl groups. A selective matrix metalloproteinase-2 (MMP-2) inhibitor, it is one of the most potent inducers of autophagy. Its physiological roles include angiogenesis, cancer metastasis, embryogenesis, tissue remodeling in development, and wound healing. It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, an autophagy inducer, an antineoplastic agent and a melanin synthesis inhibitor. It is a hydroxamic acid and a D-valine derivative." +70678603,"Adenosylcobalamin 5'-phosphate(2-) is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is an organophosphate oxoanion and an alkylcob(III)alamin. It is a conjugate base of an adenosylcobalamin 5'-phosphate." +192878,2-acetamido-5-oxopentanoic acid is a glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. It is a member of acetamides and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde. It is a conjugate acid of a 2-acetamido-5-oxopentanoate. +53481587,"3,5,6-trihydroxyindoline is a member of the class of indoles that is indoline with hydroxy substituents at positions 3,5 and 6. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline." +72551464,"(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA(4-)." +7564,P-aminodiphenylamine is an aromatic amine that is the 4-amino derivative of diphenylamine. It has a role as an allergen. It is a secondary amino compound and an aromatic amine. It derives from a diphenylamine. +52921995,"(4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21R-positions. It has a role as a human xenobiotic metabolite, an angiogenesis inhibitor, an apoptosis inhibitor and a mouse metabolite. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid." +122198191,"Viscumneoside I is a viscumneoside that is homoeriodictyol in which the hydroxy groups at the 7 and 4' positions have been converted to the corresponding beta-D-glucopyranoside and beta-D-apiofuranoside derivatives, respectively. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a flavanone glycoside, a beta-D-glucoside and a viscumneoside. It derives from a homoeriodictyol and a beta-D-apiose." +23844069,"(+)-volkensiflavone is a natural product found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavanone and a hydroxyflavone." +70697856,"Durhamycin A is an aureolic acid that consists of tetrasaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbotricyclic compound, a dideoxyhexose derivative, a carbohydrate-containing antibiotic, an aureolic acid and an acetate ester." +72193680,"7-O-beta-D-glucosylisoscoparin is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone, a C-glycosyl compound and a monosaccharide derivative. It derives from an isoscoparin." +54929,"5-benzyl-1-(2-hydroxyethoxymethyl)uracil is a pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5. It is a primary alcohol, a hydroxyether and a pyrimidone. It derives from a uracil." +7618,"Triethanolamine is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as a buffer and a surfactant. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a triethylamine. It is a conjugate base of a triethanolammonium." +12773796,(S)-econazole nitrate is an organic nitrate salt prepared from equimolar amounts of (S)-econazole and nitric acid. It contains a (S)-econazole. It is an enantiomer of a (R)-econazole nitrate. +4432340,Picrate anion is a phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is a conjugate base of a picric acid. +18986,"5-methoxyindole-3-acetic acid is a member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. It has a role as a Brassica napus metabolite, a human urinary metabolite, an antibacterial agent, a marine xenobiotic metabolite, a carcinogenic agent and a rat metabolite. It is a member of indole-3-acetic acids and an aromatic ether." +134160328,Alpha-aminopropiononitrile(1+) is a primary ammonium ion resulting from the protonation of the amino group of alpha-aminopropionitrile. It is a conjugate acid of an alpha-aminopropionitrile. +1935,"Tacrine is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acridines and an aromatic amine." +2680,Cetraxate is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion. +135398698,Oxidized Photinus luciferin is a Photinus luciferin. It has a role as a member of oxidized luciferins. It is a conjugate acid of an oxidized Photinus luciferin(1-). +71464672,"Asp-Val-Gly-Pro is a tetrapeptide composed of L-aspartic acid, L-valine, glycine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine, a glycine and a L-proline." +119058192,"N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine is a fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-)." +70679050,"3-dehydrotetradecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 3-dehydrotetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrotetradecasphinganine." +57339273,O-(pantetheine-4'-phosphoryl)serine is a serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It contains a pantetheine 4'-phosphate group. +86289187,"(23Z,26Z,29Z,32Z)-octatriacontatetraenoate is an octatriacontatetraenoate that is the conjugate base of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid." +10010,Homocystine is an organic disulfide obtained by oxidative dimerisation of homocysteine. It has a role as a human metabolite. It is a tautomer of a homocystine zwitterion. +16308,"4,4'-dichlorobiphenyl is a dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is a dichlorobiphenyl and a member of monochlorobenzenes." +3256861,"4-nitrophenyl (4-carboxybutyl)phosphonate is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and an organophosphonate oxoanion." +49852411,N(6)-acetonyllysine is a lysine derivative in which the N(epsilon) of the amino acid carries an acetonyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid. +9543716,"1,2-dioleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dioleoylglycerol. It is an enantiomer of a 2,3-dioleoyl-sn-glycerol." +24796111,"4-methoxymagnaldehyde B is a lignan that consists of cinnamaldehyde substituted by a methoxy group at position 2 and a 4-allylphenolic group at position 5. Isolated from Magnolia obovata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a monomethoxybenzene, an enal and a member of hydroxybiphenyls. It derives from an (E)-cinnamaldehyde." +10906239,"Azadirone is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid." +23672589,"Sodium amidotrizoate is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium. It is an organoiodine compound and an organic sodium salt. It contains an amidotrizoic acid anion." +107807,"Perindopril is an alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is an alpha-amino acid ester, a dicarboxylic acid monoester, an organic heterobicyclic compound and an ethyl ester. It is a conjugate acid of a perindopril(1-)." +60947,"Tirofiban is a member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has a role as a fibrin modulating drug, a platelet glycoprotein-IIb/IIIa receptor antagonist and an anticoagulant. It is a member of piperidines, a sulfonamide and a L-tyrosine derivative." +123938,"L-gamma-glutamyl-L-cysteine is a molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a L-glutamic acid and a L-cysteine. It is a conjugate acid of a L-gamma-glutamyl-L-cysteinate(1-)." +45266573,3-hydroxybenzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxybenzoyl-CoA. +16061307,"1,1'-dihydroxyneurosporene is a carotenol obtained by formal hydration across the two double bonds at positions 1 and 1' of neurosporene. It is a carotenol, a tertiary alcohol and a diol. It derives from a neurosporene." +44224062,Ethidium homodimer is a hydrochloride. It has a role as an intercalator and a fluorochrome. It contains an ethidium homodimer tetracation. It derives from an ethidium. +656575,"Cefsulodin is a pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has a role as an antibacterial drug. It is a cephalosporin, a primary carboxamide and an organosulfonic acid." +23682809,"Sodium globostellatate C is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate C(1-)." +13783089,"Etiocholanolone 3-glucuronide is a steroid glucosiduronic acid having etiocholanolone as the steroid component. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a steroid glucosiduronic acid and a 17-oxo steroid. It is a conjugate acid of an etiocholanolone 3-glucuronide(1-)." +15663323,1-aci-nitro-2-(1H-indol-3-yl)ethane is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of 3-(2-nitroethyl)indole. It is an aci-nitro compound and a member of indoles. +94180,2-hydroxyoctanoic acid is a hydroxy fatty acid that is caprylic (octanoic) acid substituted by a hydroxy group at position 2. It derives from an octanoic acid. It is a conjugate acid of a 2-hydroxyoctanoate. +471583,Asp-Asp is a dipeptide formed from two L-aspartic acid units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-aspartic acid. +52928941,"1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-)." +12235230,"(S,S)-9,10-dihydroxyoctadecanoic acid is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of a (S,S)-9,10-dihydroxyoctadecanoate." +145944448,"(1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-dien-15-ium is a secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. It derives from a herquline A(1+). It is a conjugate acid of a (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione." +53262848,"Ethyl lansiolate is a triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a secondary alcohol and an ethyl ester. It derives from a lansiolic acid." +5326980,"Poly(deoxyadenylic acid) is a polynucleotide comprised of 2'-deoxyadenosine units connected via 3'->5' phosphodiester linkages. It is sometimes attached to eukaryotic messenger RNA and stabilizes the molecule before transport from the nucleus into the cytoplasm. It contains a 2'-deoxyadenosine 5'-monophosphate residue, a dAMP 3'-end residue and a dAMP 5'-end residue." +6385,Tert-butylamine is a primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1. It is a conjugate base of a tert-butylammonium. +49792010,S-(5-deoxy-D-ribos-5-yl)-L-homocysteine zwitterion is zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-(5-deoxy-D-ribos-5-yl)-L-homocysteine. +24779264,"1-[(7Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 5Z,8Z,11Z,14Z-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a (Z)-hexadec-7-enoic acid and an arachidonic acid." +39985,"Methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate is a methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. It is an aromatic ether, a dichlorobenzene, a diether and a methyl ester." +5280887,15-oxoprostaglandin F2alpha is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group of prostaglandin F2alpha. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 15-oxoprostaglandin F2alpha(1-). +5460364,"2-oxopentanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 2-oxopentanoic acid." +146026606,"6-de(cyclopropylamino)-6-[(S)-sec-butylamino]abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an (S)-sec-butylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +25245749,"All-cis-5,8,11,14,17-icosapentaenoate is an icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an all-cis-5,8,11,14,17-icosapentaenoic acid." +71430886,"Bullatantriol is a sesqiterpenoid that is octahydro-1H-indene which is substituted by a 2-hydroxy-2-methylpropyl group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has been isolated from various Homalomena species. It has a role as a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol, a tertiary alcohol and a triol. It derives from an oppsit-4(15)-ene-1beta,11-diol." +71464569,"Caldariellaquinol is a 1-benzothiophene that is 1-benzothiophene-4,7-diol bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of hydroquinones." +159864,Acetyltaurine is an amino sulfonic acid that is taurine substituted by an acetyl group at the N atom. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a member of acetamides and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of an acetyltaurine(1-). +7251180,(+)-jasmonic acid is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a member of jasmonates. It is an oxo monocarboxylic acid and a member of cyclopentanones. It is a conjugate acid of a (+)-jasmonic acid anion. It is an enantiomer of a jasmonic acid. +13537150,"Digoxigenin 3,12-diacetate is a steroid ester that is the 3,12-diacetyl derivative of digoxigenin. It is a 14beta-hydroxy steroid and a steroid ester. It derives from a digoxigenin." +71296206,1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a lysophosphatidylinositol 16:0(1-). It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol. +61475,"Sodium thiosulfate pentahydrate is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate." +10004345,"Primulagenin A is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It derives from a hydride of an oleanane." +4,1-aminopropan-2-ol is any amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has a role as an Escherichia coli metabolite. It is an amino alcohol and a secondary alcohol. +45266835,Beta-D-GlcpNAc-(1->3)-[alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)]-alpha-L-Rhap is a branched amino pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue. +16061046,"(9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid." +131953100,"(R,R)-bis(2-oleoylglycero)-3-phosphate(1-) is a 2-acylglycerophospho-(2'-acylglycerol)(1-) obtained by deprotonation of the phosphate OH group of (R,R)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (R,R)-bis(2-oleoylglycero)-3-phosphate. It is an enantiomer of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-)." +121738,Isobutyl decanoate is a decanoate ester obtained by the formal condensation of the carboxy group of decanoc acid (capric acid) with the alcoholic hydroxy group of isobutanol. It has a role as a metabolite. It derives from an isobutanol. +44563327,Estramustine phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is a conjugate base of an estramustine phosphate. +15560227,Beta-D-altrofuranose is a D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-altrofuranose. +441777,"Rosinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite." +126843504,5-phospho-L-arabinonate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-L-arabinonic acid. +8307,"Edrophonium chloride is the chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium salt and a chloride salt. It contains an edrophonium." +95298,Ethyl phenylcyanoacetate is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is an alpha-substituted cyanoacetate ester and an ethyl ester. +71771808,Beta-D-Manp-(1->4)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-mannopyranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-mannose and a D-galactopyranose. +51351715,"Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is a six-membered oligosaccharide phosphate antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen. It is a glucosamine oligosaccharide and an oligosaccharide phosphate." +5460526,Diazenide is a nitrogen hydride. It is a conjugate base of a diazene. It is a conjugate acid of a dinitride(2-). +439474,1-guanidino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-). +91972299,(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid. +86289859,"Bhos#42 is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,23-dihydroxytricosanoic acid with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxytricosanoic acid." +65093,Aldrithiol is a member of the class of pyridines that is pyridine which is substituted by a pyridin-2-yldisulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an organic disulfide and a member of pyridines. +44176414,"SNIR4(2-) is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion." +1001206,"5-[[3-(1,5-dimethyl-4-pyrazolyl)-1-oxoprop-2-enyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O2-ethyl ester O4-propan-2-yl ester is a secondary carboxamide, an ethyl ester, an isopropyl ester, a member of thiophenes and a member of pyrazoles." +33344,"Chloromethylisothiazolinone is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It derives from a methylisothiazolinone." +14924483,"Alachlor OXA is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor. It has a role as a marine xenobiotic metabolite. It is an oxo monocarboxylic acid, an ether and an aromatic amide." +14506806,3-phosphonatoshikimate(3-) is trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It derives from a shikimate. It is a conjugate base of a 3-phosphoshikimic acid. +15602222,"11,20-dihydroxyferruginol is an abietane diterpenoid that is ferruginol in which a hydrogen of the bridgehead methyl group and the hydrogen ortho to the phenolic hydroxy group have both been replaced by hydroxy groups. It has a role as a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols and a primary alcohol. It derives from a ferruginol." +70678998,"Pentalenolactone F(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone F." +70678974,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine, all linked (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +53356737,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-)." +16216517,"Oblonganoside A is a triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has a role as an antiviral agent and a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and an oxacycle." +72551443,"Isorhamnetin 3-O-beta-L-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin." +25203433,S-(3-carboxylatopropanoyl)glutathionate(2-) is dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a S-succinylglutathione. +15276861,"5,6-dihydrothymidine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dTMP." +10977329,"2-formamidophenyl-2'-thiazolylketone is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has a role as a metabolite. It is a member of 1,3-thiazoles and an aromatic ketone. It derives from a 2-formylphenylformamide." +131801245,"1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-) is an acylglycerophosphoacylglycerol(1-) that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol." +5488196,Phe-Ala is a dipeptide formed from L-phenylalanine and L-alanine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-alanine. It is a tautomer of a Phe-Ala zwitterion. +12502198,"4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde is a dialdehyde in which the two carbaldehyde functions are at positions 3 and 5 of 4-methyl-1,4-dihydropyridine. Although the compound is an entity in its own right, the nitrogen of the dihydropyridine ring may also arise from the epsilon-amino group of a lysine residue within a protein [MDHDC-protein adduct; malonaldedehyde (synonym malondialdehyde) acetaldehyde (MAA)-protein adduct]. It has a role as an epitope. It is a dialdehyde and a dihydropyridine." +71474,Sodium citrate dihydrate is the dihydrate of trisodium citrate. It has a role as an anticoagulant. It contains a sodium citrate. +3434975,"Acetylsalicylate is a benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. It derives from a salicylate. It is a conjugate base of an acetylsalicylic acid." +93460,"Pyraclofos is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of pyrazoles, a member of monochlorobenzenes and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical." +56602311,"Tetraniliprole is a carboxamide that is cyantraniliprole in which the bromine atom has been replaced by a [5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl group. It has a role as a ryanodine receptor agonist. It is a nitrile, an organochlorine compound, a pyrazole insecticide, a member of pyridines, a member of tetrazoles, an organofluorine compound and a secondary carboxamide." +11073309,5'-TTTTT-3'P is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 3'-phosphate group. +656665,"Tropisetron is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+)." +51556,"Fomesafen is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a N-sulfonylcarboxamide, a C-nitro compound, an organofluorine compound, a member of monochlorobenzenes and a member of phenols. It is a conjugate acid of a fomesafen(1-)." +643779,"Neral is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is an enal and a monoterpenoid." +126456452,"13-hydroxyoctadecanoate is an hydroxy saturated fatty acid anion that is the conjugate base of 13-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxyoctadecanoic acid." +15560611,3-stearoyl-sn-glycerol is a 3-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 3-acyl group. It is a 1-monostearoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-stearoyl-sn-glycerol. +5460838,L-cysteinyl radical is a cysteinyl radical derived from L-cysteine. It has a role as a fundamental metabolite. It is a cysteinyl radical and a L-amino acid radical. It derives from a L-cysteine. It is an enantiomer of a D-cysteinyl radical. +91828284,(3S)-3-hydroxyoleoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-3-hydroxyoleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyoleoyl-CoA. +12900394,"(R)-uniconazole is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has R configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising equimolar amounts of (R)-uniconazole and uniconazole-P. It is an enantiomer of a uniconazole P." +5460924,D-lysinate is an optically active form of lysinate having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysine. It is an enantiomer of a L-lysinate. +24779038,1-eicosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are eicosanoyl and (9Z)-octadecenoyl respectively. It derives from an icosanoic acid and an oleic acid. +11112704,"9(11)-dehydroaxinysterol is a 3beta-sterol having a 5alpha-ergostane skeleton with double bonds at C-6, C-9(11), C-22 and C-25 and a peroxy group between positions 5 and 8. An antineoplastic agent isolated from Okinawan sponge of the genus Axinyssa. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, an organic heterotetracyclic compound, a secondary alcohol and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane." +25147638,"Dorsilurin F is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3' and prenyl groups at positions 6, 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor." +9548885,"12(R)-HPETE is a HPETE that is (5Z,8Z,10E,12R,14Z)-icosa-5,8,10,14-tetraenoic acid with the hydroperoxy group located at position 12 (the R-enantiomer). It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(R)-HPETE(1-). It is an enantiomer of a 12(S)-HPETE." +24779388,1-(1Z)-hexadecenyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. +21126161,Hydroxypyruvaldehyde phosphate(2-) is dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a hydroxypyruvaldehyde phosphate. +5353758,"Methomyl is a carbamate ester obtained by the formal condensation of methylcarbamic acid with the hydroxy group of 1-(methylsulfanyl)acetaldoxime. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, a nematicide, a xenobiotic, an environmental contaminant, an insecticide and an agrochemical. It is a carbamate ester and an aliphatic sulfide. It derives from a methylcarbamic acid and a 1-(methylsulfanyl)acetaldoxime." +10003607,"Lupan-3beta,20-diol is a pentacyclic triterpenoid that is lupane in which the hydrogens at the 3beta and 20 positions are substituted by hydroxy groups. It is a pentacyclic triterpenoid, a secondary alcohol and a tertiary alcohol." +121232722,Beta-D-glucosyl-(1<->1')-N-hexacosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-hexaacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid. +85479,"4-hydroxy-L-tryptophan is an optically active form of 4-hydroxytryptophan having L-configuration. It is a 4-hydroxytryptophan, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid." +86289215,2-oleoyl-sn-glycero-3-phosphoserine is a 2-acyl-sn-glycero-3-phosphoserine in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphoserine(1-). +122634553,"3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a difluorobenzene, a member of monofluorobenzenes, a member of pyrrolidines, an aromatic ether, a secondary carboxamide and a diether. It is a conjugate base of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+)." +136273289,"Poly[d(GAA)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of one deoxyguanosine residue and two deoxycytosine residues, with all residues connected by 3'->5' phosphodiester linkages." +1000,Phenylethanolamine is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. It has a role as a human metabolite. It is a conjugate base of a phenylethanolaminium. +71296146,"(2S-3S)-versiconal hemiacetal is an optically active form of versiconal hemiacetal having 2S,3S-configuration. It is a conjugate acid of a (2S-3S)-versiconal hemiacetal(1-)." +23863215,"3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[oxo(1-piperidinyl)methyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester is an organonitrogen compound, an organooxygen compound and a tert-butyl ester. It derives from an alpha-amino acid." +53262278,D-glucosylsphingosine is a D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of D-glucose. It derives from a sphingosine. It is a conjugate base of a D-glucosylsphingosine(1+). +7696741,2-methyl-1-pyrrolinium is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 2-methyl-1-pyrroline. +135926587,MoO2-molybdopterin cofactor(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of MoO2-molybdopterin cofactor. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a MoO2-molybdopterin cofactor. +91972226,(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid is a C78 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate. +57339259,EDTA disodium salt dihydrate is a hydrate that is the dihydrate form of EDTA disodium salt. It has a role as a chelator and an anticoagulant. It contains an EDTA disodium salt (anhydrous). +5281335,"Cochalic acid is a pentacyclic triterpenoid that is oleanane which has been substituted by hydroxy groups at the 3beta and 16beta positions, dehydrogenated to introduce a double bond at the 12-13 position, and in which the methyl substituent at position 17 has undergone oxidation to give the corresponding carboxylic acid. Found in the cactus Myrtillocactus cochal. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a secondary alcohol and a hydroxy carboxylic acid. It is a conjugate acid of a cochalate. It derives from a hydride of an oleanane." +86289702,"Ascr#31 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,17R)-17-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,17R)-17-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an ascr#31(1-)." +7817,"Piperazine-2,5-dione is a cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of 2,5-diketopiperazines and a cyclic peptide." +20846113,(1S)-1-amino-2-(1H-indol-3-yl)ethanol is a tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer). +129900401,(S)-3-hydroxytetradecanoate is a (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoic acid. It is an enantiomer of a (R)-3-hydroxytetradecanoate. +56927741,(Z)-2-methylureidoperacrylic acid is the peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from a methacrylic acid. +146014750,"1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine." +53477663,Ethyl-dTTP is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol. +11902893,"Pro-Hyp is a dipeptide composed of L-proline and L-hydroxyproline residues. It is a biomarker for bone collagen degradation. It has a role as a diagnostic agent, a human metabolite and a biomarker. It derives from a L-proline and a trans-4-hydroxy-L-proline. It is a tautomer of a Pro-Hyp zwitterion." +14322,"Metolcarb is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a m-cresol." +121232649,"5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has a role as a plant metabolite. It is an indolyl carbohydrate, an indolyl carboxylic acid, a dicarboxylic acid and a beta-D-glucoside. It derives from an indole-3-carboxylic acid." +91828215,"N-docosanoylglycinate is an N-acylglycinate that is the conjugate base of N-docosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-docosanoylglycine." +126456468,"(4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate." +557600,3-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole. +5459885,"1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol is a derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. It derives from a scyllo-inositol. It is a conjugate base of a 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+)." +25572,"Ancymidol is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines." +91860417,"Beta-D-Galp-(1->6)-alpha-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a glycosylglucose derivative, an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-alpha-D-glucosamine." +637229,"2alpha,19alpha-dihydroxy-3-oxo-12-ursen-28-oic acid is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, alpha-configured hydroxy groups at positions 2 and 19 and an oxo group at position 3. Isolated from the whole plants of Geum japonicum, it exhibits activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is an oxo monocarboxylic acid, a diol, a pentacyclic triterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of an ursane." +91,3-(3-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate. +129900394,"Rubesanolide D is an abietane diterpenoid found in the medicinal plant Isodon rubescens that is 7alpha,8beta-dihydroxyabiet-13-ene in which the 20-methyl group has undergone formal oxidation to the corresponding carboxy group and condensed with the 8-hydroxy group to give the corresponding gamma-lactone. It has shown inhibitory activity against biofilm formation of the dental bacterium Streptococcus mutans. It has a role as an antibacterial agent and a plant metabolite. It is a tetracyclic diterpenoid, a gamma-lactone, a secondary alcohol, an olefinic compound and an abietane diterpenoid." +71447,Talampicillin is a penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin and an o-phthalaldehydic acid. +192731,"Cyclo(L-leucyl-L-leucyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer)." +87532101,5-carboxymethylaminomethyl-2-thiouridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. +60715,"H3HP-DO3A is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane." +7802,Heptan-3-one is a dialkyl ketone with butyl and ethyl as the two alkyl groups. It has a role as a biomarker and a metabolite. +91850151,Beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-beta-D-Galp is a beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-Galp-(1->3)-beta-D-Galp. +53344646,"Mucusisoflavone A is a hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has a role as a plant metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor." +73332,1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride is a hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It contains a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+). +126961227,"(4S)-2,3-dehydroleucopelargonidin is a chromenol that is 2-(4-hydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, an enol, a polyphenol and a secondary allylic alcohol. It is a conjugate acid of a (4S)-2,3-dehydroleucopelargonidin(1-)." +3731047,Bromhexine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of a bromhexine. +16680045,"Bauhinoxepin F is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an antimycobacterial drug, an antimalarial, an antifungal agent, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a dibenzooxepine, an aromatic ether and a polyphenol." +25271755,"(S,S)-formoterol(1+) is an ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-formoterol. It is an enantiomer of an arformoterol(1+)." +72715837,Tetradecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of tetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a tetradecanedioyl-CoA(5-). +10095474,"(2S,3S)-trans-delta-viniferin is a stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3R)-trans-delta-viniferin." +5460795,"L-threoninium is the L-enantiomer of threoninium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-threonine. It is an enantiomer of a D-threoninium." +51351733,"Alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap is a linear amino tetrasaccharide composed of alpha-L-rhamnose, alpha-D-galactose, N-acetyl beta-D-glucosamine and alpha-L-rhamnose units joined by sequential (1->3)-, (1->3)- and (1->4)-linkages." +21896400,Isopentenyl phosphate is a monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. It derives from an isopentenyl alcohol. It is a conjugate acid of an isopentenyl phosphate(2-). +26633,Zinc diethyldithiocarbamate is a dithiocarbamate salt that is the zinc salt of diethyldithiocarbamic acid. It is an accelerator and activator for natural rubber. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a diethyldithiocarbamate and a zinc(2+). It derives from a diethyldithiocarbamic acid. +102144112,"Acetylseneciphylline N-oxide is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a seneciphylline." +65064,"(-)-epigallocatechin 3-gallate is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent and a plant metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epigallocatechin." +1198,Isocitric acid is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-). +86289758,"Icos#3 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-9-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid and an oscr#3." +65,"2,5-dichlorohydroquinone is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite." +21611827,"2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one is a trihydroxyflavanone carrying the hydroxy groups at positions 2,5 and 7. It is a trihydroxyflavanone and a member of 2-hydroxyflavanones." +6932386,"2,3-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 3. It derives from a benzoate. It is a conjugate base of a 2,3-dimethylbenzoic acid." +5319706,Methyl linolenate is a fatty acid methyl ester derived from alpha-linolenic acid. It has a role as a plant metabolite and an insect attractant. It derives from an alpha-linolenic acid. +11102119,"Vibrioferrin is a tricarboxylic acid that is citric acid in which the pro-R carboxy group has been esterified with the primary hydroxy group of 2-hydroxy-1-{(2S)-1-[(2-hydroxyethyl)amino]-1-oxopropan-2-yl}-5-oxoproline. It is a siderophore isolated from bacteria closely associated or symbiotic with toxic, bloom-forming dinoflagellates. It has a role as a siderophore and a marine metabolite. It is a tertiary alcohol, a member of pyrrolidin-2-ones, a tricarboxylic acid, a carboxylic ester and a N-acyl hemiaminal. It derives from a citric acid. It is a conjugate acid of a vibrioferrin(3-)." +8298,"3,3,5-trimethylcyclohexanol is a secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of cyclohexanols and a secondary alcohol." +441234,"(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid is a 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group. It is a 4-oxo monocarboxylic acid and a cyclic ketone. It derives from an acetic acid. It is a conjugate acid of a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate." +6432248,"Ethylammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12℃). It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains an ethylaminium and a nitrate." +53477656,Soyasaponin III(1-) is the monocarboxylic acid anion formed by removal of a proton from the carboxy group of soyasaponin III. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin III. +11717831,"BAY 60-6583 is a member of the class of cyanopyridines that is 6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-sulfanylpyridine in which the hydroxy and sulfanyl hydrogens are replaced by cyclopropylmethyl and carboxamidomethyl groups respectively. It has a role as an adenosine A2B receptor agonist, a cardioprotective agent and an anti-inflammatory agent. It is an aminopyridine, a cyanopyridine, an aryl sulfide, a monocarboxylic acid amide, an aromatic ether and a member of cyclopropanes." +76073169,"SR9243 is a sulfonamide resulting from the formal condensation of the sulfonic acid group of mesitylene-2-sulphonic acid with the amino group of 2-(m-bromophenyl)ethylamine in which the nitrogen is substituted by a 4-[m-(methylsulfonyl)phenyl]benzyl group. It has a role as an antineoplastic agent, an apoptosis inducer and a liver X receptor inverse agonist. It is a sulfonamide, a sulfone and a member of bromobenzenes." +5460194,2-(alpha-D-mannosyl)-D-glyceric acid is a D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-mannose. It is a conjugate acid of a 2-(alpha-D-mannosyl)-D-glycerate. +46906091,"8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid." +49867371,2-deoxystreptamine(1+) is an organic cation obtained by protonation of one of the two free amino groups of 2-deoxystreptamine. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2-deoxystreptamine(2+). It is a conjugate acid of a 2-deoxystreptamine. +23305215,"Versicolactone B is a sesquiterpene lactone with formula C15H22O3 that is isolated from Viola yedoensis and Aristolochia versicolor. It has a role as a plant metabolite. It is a sesquiterpene lactone, a secondary alcohol, an olefinic compound, an oxabicycloalkane and a germacrane sesquiterpenoid." +129626738,"Labda-7,13(16),14-triene is a diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It derives from a hydride of a labdane." +91861247,"Alpha-L-Fucp-(1->3)-beta-D-Galp2Me-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-O-methyl-beta-D-galactopyranosyl and 2-acetamidoD-glucopyranosyl residues linked in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide." +86289126,1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-). +70680279,Beta-D-GlcpNAc-(1->3)-D-Manp is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. +52952435,"17-defurano-17-oxosalannin is a limonoid that is salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent. It is a limonoid, an organic heteropentacyclic compound, an acetate ester, a cyclic terpene ketone, an enone and a methyl ester. It derives from a tiglic acid and a salannin." +71298352,Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-D-Manp is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-Manp-(1->6)-D-Manp. +3856851,Rose bengal(2-) is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid anion. It derives from a fluorescin. It is a conjugate base of a rose bengal free acid. +439358,5-aminopentanamide is a fatty amide consisting of pentanamide having an amino substituent at the 5-position. It is a conjugate base of a 5-ammoniopentanamide. +7533,Cyclohexylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It derives from a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate. +58592334,"N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has S configuration. A cellulose biosynthesis inhibitor, it is the minor component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor." +5289579,"(3R,5R)-5-amino-3-methyl-D-proline is an aminopyrrolidine that is D-proline substituted by a amino group at position 5 and a methyl group at position 3. It is a pyrrolidinemonocarboxylic acid, an aminopyrrolidine, a D-proline derivative and a D-alpha-amino acid." +36647,"2,2',4,4',6,6'-hexachlorobiphenyl is a hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene." +51351746,"Aureobasidin A is a cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has a role as an inositol phosphorylceramide synthase inhibitor. It is a cyclodepsipeptide and a peptide antibiotic." +5487413,"Myricetin 3-O-glucuronide is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone and a monosaccharide derivative." +70697714,"Heliangin is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as an antineoplastic agent and a metabolite. It is a sesquiterpene lactone, an epoxide and an enoate ester. It derives from a tiglic acid." +160497,Cycloartane is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It derives from a hydride of a lanostane. +73416020,(S)-orciprenaline sulfate is an alkylammonium sulfate obtained by combining (S)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline sulfate. +5312915,"(9Z,11Z,13E,15E)-4-oxooctadecatetraenoic acid is a polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has a role as a marine metabolite. It is an oxo fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid." +11733192,"8:2 fluorotelomer unsaturated carboxylic acid is a fluorotelomer that is dec-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 and 10 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is an alpha,beta-unsaturated monocarboxylic acid and a fluorotelomer." +53356217,"Penipanoid B is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is an organic heterotricyclic compound, an alkaloid and a member of phenols." +25061208,"Beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino disaccharide comprising an N-acetyl-beta-D-glucosamine residue linked (1->3) to an N-acetyl-beta-D-galactosamine residue at the reducing end. It has a role as an epitope. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +6928495,N-acetyl-L-leucinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-L-leucine. It is an enantiomer of a N-acetyl-D-leucinate. +42639815,Albizoside B is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid. +16535,"Spirit blue base is an aromatic amime that is the base component of spirit blue dye (the hydrochloride salt). It has a role as a dye. It is a secondary amino compound, an aromatic amine, an imine and an olefinic compound. It is a conjugate base of a spirit blue(1+)." +71464651,"4-acetamido-4,6-dideoxy-D-galactose is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It derives from a D-galactopyranose." +5283112,"Prostaglandin A3 is a member of the class of prostaglandins A that is prosta-5,10,13,17-tetraen-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a mammalian metabolite. It is a prostaglandins A and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin A3(1-)." +23421195,D-fructofuranose 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 6-phosphate. +5496653,N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a N-acyl-L-alanine. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine. +92733,"1-hydroxy-1-phenylpropan-2-one is a secondary alpha-hydroxy ketone that is benzene which is substituted by a 1-hydroxy-2-oxopropyl group at position 1. It is a secondary alpha-hydroxy ketone, a member of benzenes and a methyl ketone." +56927837,"Tunicamycin C2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +439905,5-phospho-beta-D-ribosylamine is the beta-anomer of 5-phospho-D-ribosylamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-phospho-beta-D-ribosylaminium(1-). +11060498,Bistratamide F is a homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. +10427384,"Myrsinoic acid F is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a prenyl group at position 7 and a 6-methylhepta-2,5-dien-2-yl group at position 2. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid." +82227,(+)-alpha-pinene is the (+)-enantiomer of alpha-pinene. It has a role as a plant metabolite and a human metabolite. It is an enantiomer of a (-)-alpha-pinene. +45479680,"Trans,polycis-decaprenyl phosphate is a polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer) It is a conjugate acid of a trans,polycis-decaprenyl phosphate(2-)." +51605,"Fenoxycarb is a carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine. It has a role as a juvenile hormone mimic, an environmental contaminant, a xenobiotic and an insecticide. It is an aromatic ether and a carbamate ester. It derives from a 4-phenoxyphenol." +2781043,D-erythronic acid is an erythronic acid in which the stereocentres at positions 2 and 3 both have R-configuration (the D-enantiomer). It is a conjugate acid of a D-erythronate. It is an enantiomer of a L-erythronic acid. +273,"Cadaverine is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has a role as a plant metabolite, a Daphnia magna metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a cadaverine(2+)." +13943297,"Astragaloside IV is a pentacyclic triterpenoid that is cycloastragenol having beta-D-xylopyranosyl and beta-D-glucopyranosyl residues attached at positions O-3 and O-6 respectively. It is isolated from Astragalus membranaceus var mongholicus. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an anti-inflammatory agent, a neuroprotective agent, an antioxidant, a pro-angiogenic agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from a cycloastragenol." +46174017,"Fortimicin KK1 is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has a role as a bacterial metabolite. It is an amino cyclitol glycoside, an aminoglycoside antibiotic and an aldoheptose derivative." +124079381,Beta-D-glucosyl-(1<->1')-N-(docosanoyl)hexadecasphingosine is a beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a marine metabolite. It derives from a docosanoic acid. +25094769,(S)-(+)-4-(5-carboxypentyl)methamphetamine is a monocarboxylic acid comprised of hexanoic acid substituted on C-6 by a 4-[(2S)-2-(methylamino)propyl]phenyl group. It has a role as a hapten. It is a monocarboxylic acid and a secondary amino compound. It derives from a methamphetamine and a hexanoic acid. +118753212,17-epiestriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 16-O-(beta-D-glucuronide)(1-). +45480639,"Coenzyme alpha-F420-3 is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme alpha-F420-3(5-)." +75713,1-nitrocyclohexene is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a C-nitro compound and a carbocyclic compound. +5475,"Tilorone is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one which is substituted by a 2-(diethylamino)ethoxy group at positions 2 and 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used as an antiviral drug. It has a role as an antiviral agent, an interferon inducer, an antineoplastic agent, an anti-inflammatory agent and a nicotinic acetylcholine receptor agonist. It is a member of fluoren-9-ones, a tertiary amino compound, an aromatic ether and a diether. It is a conjugate base of a tilorone(2+)." +4362,"N-ethylmaleimide is a member of the class of maleimides that is the N-ethyl derivative of maleimide. It has a role as an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, an EC 2.7.1.1 (hexokinase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It derives from a maleimide." +11442945,"16,17-didehydropregnenolone 3-beta-D-glucoside is a sterol 3beta-D-glucoside in which the parent sterol is 16,17-didehydropregnenolone. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a 16,17-didehydropregnenolone." +91850675,"Beta-D-Glcp-(1->3)-alpha-D-Glcp-(1->2)-D-Glcp is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp." +7812,4-chloroaniline is a chloroaniline in which the chloro atom is para to the aniline amino group. It is a chloroaniline and a member of monochlorobenzenes. +49791958,ADP-D-ribose(2-) is a nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ADP-D-ribose. +72193643,4-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 4-hydroxy group of (-)-quinic acid. It is a cinnamate ester and a quinic acid. It derives from a (-)-quinic acid and a trans-sinapic acid. +67069,N-methylanthranilic acid is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has a role as a plant metabolite. It derives from an anthranilic acid. It is a conjugate acid of a N-methylanthranilate. +6918303,Palonosetron hydrochloride is a hydrochloride obtained by combining palonosetron with one molar equivalent of hydrogen chloride; an antiemetic used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It contains a palonosetron(1+). +5281381,"Chanoclavine-I is an organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide. It is an ergot alkaloid, a benzoindole, a secondary amino compound, a primary alcohol and an organic tricyclic compound. It is a conjugate base of a chanoclavine-I(1+)." +5283155,"12(S)-HETE is a HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has a role as an angiogenesis inducing agent and a human metabolite. It is a HETE and a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12(S)-HETE(1-). It is an enantiomer of a 12(R)-HETE." +9255,"1,3-oxazole is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles." +9543238,4-oxobutanoate is the conjugate base of 4-oxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 4-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a succinic semialdehyde. +9547127,"1,2-di-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite. It derives from an elaidic acid." +25200495,Testolate is the conjugate base of testolic acid; major species at pH 7.3. It is a conjugate base of a testolic acid. +441348,"Chloroprocaine hydrochloride is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a chloroprocaine." +24848341,Promethazine(1+) is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of a promethazine. +71464564,"Ala-Gly-His is a tripeptide composed of L-alanine, glycine, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-histidine." +91848441,Alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galp is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from an alpha-D-Galp-(1->3)-beta-D-Galp. +71306377,Cucurbitane is a triterpene that is an isomer of lanostane obtained by migration of the methyl group from 10 to the 9beta position. +3037777,Cys-Pro is a dipeptide composed of L-cysteine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-proline. +70788951,"Auranofin is an S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold. It is administered orally for the treatment of active progressive rheumatoid arthritis. It has a role as an antirheumatic drug, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an immunosuppressive agent. It is a gold coordination entity and a S-glycosyl compound." +129626647,"(E)-1-hydroxy-2-(non-1-en-1-yl)quinolin-4-one is a hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has a role as a bacterial metabolite and an antibacterial agent. It is a member of hydroxylamines, a quinolone, an organic heterobicyclic compound and an olefinic compound." +90659828,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine and a glycosyl-N-hexadecanoylsphinganine. +57383916,Alanine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine. +11873,"3,5-dinitrosalicylic acid is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a C-nitro compound and a monohydroxybenzoic acid. It derives from a salicylic acid." +117704159,"SH-11037 is a homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. It has a role as a pharmaceutical and an angiogenesis inhibitor. It is a homoisoflavonoid, a carbamate ester, a L-phenylalanine derivative, an aromatic ether and a semisynthetic derivative. It derives from a cremastranone." +4584184,"4-methylthio-2-oxobutanoate is the 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a 4-methylthio-2-oxobutanoic acid." +14375390,Agrocinopine A is a member of the class of agrocinopines that consists of sucrose and L-arabinose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a sucrose and a L-arabinopyranose. +78925,2-methylthioethanol is a primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis. It has a role as a xenobiotic metabolite and a plant metabolite. It is an aliphatic sulfide and a primary alcohol. It derives from a mercaptoethanol. +90659783,"3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid is an oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3. It is an oxo seco-steroid, a member of phenols, a 7-oxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate." +46173254,"2-keto-3-deoxy-L-galactonate is a carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. It derives from a galactonic acid. It is a conjugate base of a 2-keto-3-deoxy-L-galactonic acid." +52929653,1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid. It is a conjugate acid of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-). +132282476,Oscr#30-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#30. It derives from an oscr#30. It is a conjugate acid of an oscr#30-CoA(4-). +70678915,"N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)." +9858729,"Pinellic acid is a trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has a role as an adjuvant and an anti-inflammatory agent. It derives from a 13(S)-HPODE." +10986305,"5-formylcytosine is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a formyl group. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone, a nucleobase analogue and a heteroarenecarbaldehyde. It derives from a cytosine." +17765245,"1,4-naphthoquinone-2-carboxylate is a dioxo monocarboxylic acid anion that is the conjugate base of 1,4-naphthoquinone-2-carboxylic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1,4-naphthoquinone-2-carboxylic acid." +119570,"Pramipexole is a member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has a role as an antiparkinson drug, a dopamine agonist, an antidyskinesia agent and a radical scavenger. It is a member of benzothiazoles and a diamine. It is a conjugate base of a pramipexole(2+)." +53359576,"(+)-(8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxylignan is a lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a lignan." +51351809,Beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide. +136032516,"7,8-dihydroneopterin 2'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is a conjugate base of a 7,8-dihydroneopterin 2'-phosphate." +3711576,"Tetradecyl sulfate is an organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group. It is a conjugate acid of a tetradecyl sulfonic acid." +72715834,O-suberoylcarnitine(1-) is a dicarboxylic acid monoanion that is the conjugate base of O-suberoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-suberoylcarnitine. +25181547,"Halauxifen is a pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a synthetic auxin and a metabolite. It is a member of monochlorobenzenes, a member of monofluorobenzenes, a monomethoxybenzene, a chloropyridine, an aminopyridine, a pyridinemonocarboxylic acid and a biaryl." +121232648,8-(methylsulfinyl)octylamine is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a primary amino compound and a sulfoxide. +23636677,"Desferricoprogen is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(2)-acetyl-N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a hydroxamic acid, a carboxylic ester, a primary alcohol, a member of acetamides, a member of 2,5-diketopiperazines and a homoallylic alcohol. It is a conjugate acid of a desferricoprogen(3-)." +11727586,Alpha-D-galactosyl-(1->3)-1D-myo-inositol is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has a role as a plant metabolite and a mouse metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a myo-inositol. +12810,6-pentyloxan-2-one is a delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has a role as a metabolite. It derives from a 5-valerolactone. +7302,Gamma-butyrolactone is a butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has a role as a neurotoxin and a metabolite. +3246941,N-(3-oxododecanoyl)-L-homoserine lactone is an N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It has a role as a bacterial metabolite. It is a N-(3-oxododecanoyl)homoserine lactone and a N-acyl-L-homoserine lactone. It is an enantiomer of a N-(3-oxododecanoyl)-D-homoserine lactone. +68186,"Spiramide is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has a role as a dopaminergic antagonist and a serotonergic antagonist. It is an azaspiro compound, an organofluorine compound, an aromatic ether, a tertiary amino compound and a member of piperidines." +11271640,"Chlorantraniliprole is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has a role as a ryanodine receptor agonist. It is an organobromine compound, a member of pyridines, a member of pyrazoles, a pyrazole insecticide, a member of monochlorobenzenes and a secondary carboxamide." +3769888,"Primuline is an organic sodium salt having 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate as the counterion. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate." +86289842,"(3R,21R)-3,21-dihydroxybehenic acid is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogens at positions 3 and 21 are replaced by hydroxy groups. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid." +24771790,"Ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether and an ethyl ester. It contains a benzyloxy group." +52918379,Eliglustat tartrate is a tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It contains an eliglustat(1+). +248127,"2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is a heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is a heteroarenecarbaldehyde and a benzodioxine." +16730035,Trans-2-carboxybenzylidenepyruvate(2-) is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. It derives from a pyruvate. +44139912,Arterolane maleate is the maleic acid salt of arterolane. It is an antimalarial drug used as a fixed combination with piperaquine. It has a role as an antiplasmodial drug and an antimalarial. It contains an arterolane(1+). +36688085,N(6)-[(indol-3-yl)acetyl]-L-lysine zwitterion is zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(6)-[(indol-3-yl)acetyl]-L-lysine. +108207,11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol. +4780,Phenyl biguanide is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a phenyl group. It has a role as a central nervous system drug. It derives from a biguanide. +17059,"Pontamine sky blue 5B is an organic sodium salt resulting from the formal condensation of Pontamine sky blue 5B (acid form) with four equivalents of sodium hydroxide. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It contains a Pontamine sky blue 5B(4-)." +46926094,"Staphyloferrin A(5-) is the structure is based on pmid:19138128. There is not evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A." +28284259,(S)-imazaquin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazaquin. It is a conjugate base of a (S)-imazaquin. It is an enantiomer of a (R)-imazaquin(1-). +12217,Pentyl propanoate is a propanoate ester of pentan-1-ol. It has a role as a fungal metabolite. It derives from a pentan-1-ol. +135398637,"Guanosine 3',5'-bis(diphosphate) is a guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-) and a guanosine 3',5'-bis(diphosphate)(5-)." +122198219,"Ethyl 4-hydroxybenzoate sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an ethyl 4-hydroxybenzoate sulfate." +25201450,"Emodin(1-) is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin." +5460332,Linoleate is an octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It derives from a 9-HPODE(1-). It is a conjugate base of a linoleic acid. +134692065,"Hapten OTAd is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-carboxybutyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a diastereoisomeric mixture. It derives from an ochratoxin A." +118797937,N-formyl-L-methionyl-L-methionine is a dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has a role as a Mycoplasma genitalium metabolite. It is a dipeptide and a member of formamides. It derives from a Met-Met. +72551430,"Kaempferol 3-O-(5-O-acetyl-alpha-D-apiofuranosyl)-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a 5-O-acetyl-alpha-D-apiofuranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerse I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and a plant metabolite. It is a glycosyloxyflavone, an acetate ester, an alpha-L-rhamnoside and a dihydroxyflavone. It derives from a kaempferol." +5459829,11-cis-retinyl palmitate is the 11-cis-isomer of retinyl palmitate. It has a role as a human metabolite. It derives from an 11-cis-retinol. +53242580,(9Z)-1-O-octadec-9-enyl-sn-glycerol is a 1-O-alkyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group. The S enantiomer of selachyl alcohol. It is a (9Z)-1-O-octadec-9-enyl glycerol and a 1-O-alkyl-sn-glycerol. +5124248,9-aminoacridine(1+) is an acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of a 9-aminoacridine. +11966158,(S)-3-hydroxydecanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a (S)-3-hydroxydecanoic acid. It is a conjugate acid of a (S)-3-hydroxydecanoyl-CoA(4-). +16061041,"(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid is a long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. It is an epoxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a 9,11,15-octadecatrienoic acid. It is a conjugate acid of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate." +644175,D-mannose 1-phosphate is a mannose phosphate that is D-mannose carrying a phosphate group at position 1. It has a role as a fundamental metabolite and a human metabolite. It derives from a D-mannopyranose. +86289314,Pulcherriminate(2-) is an organic anion obtained by deprotonation of the two hydroxy groups of pulcherriminic acid; major species at pH 7.3. It has a role as a metabolite. It is a conjugate base of a pulcherriminic acid. +70698148,Rubiarbonol K is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a diol and a pentacyclic triterpenoid. +6971086,Erythro-4-hydroxy-L-glutamate(1-) is a dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a L-alpha-amino acid anion. It derives from a L-glutamate(1-). It is a conjugate base of an erythro-4-hydroxy-L-glutamic acid. +70686443,"Sesaminol 2-O-beta-D-glucoside is a beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has a role as a plant metabolite. It is a beta-D-glucoside, a furofuran and a member of benzodioxoles. It derives from a sesaminol." +10722982,"Gaudichaudiic acid H is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid." +223,"Ammonium is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia." +5281097,"(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid is a 6-oxo monocarboxylic acid that is (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in whith one of the ortho positions of the phenyl ring is substituted by an amino group. It is a 6-oxo monocarboxylic acid, an amino monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate." +16109790,"2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity It has a role as a metabolite and an antitubercular agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound." +57339294,1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate. +14445623,N-(cyanomethyl)glycine is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate acid of a N-(cyanomethyl)glycinate. +9898273,"(1R,2S,1'R,2'S)-doxacurium is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium." +9852746,"3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate is a fatty acid ester obtained by the formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a fatty acid ester." +5104,"Roxarsone is an organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl. It has a role as a coccidiostat, an antibacterial drug, an agrochemical and an animal growth promotant. It is an organoarsonic acid and a member of 2-nitrophenols. It derives from a phenylarsonic acid." +71464671,"Ala-Asn-Asp-Pro is a tetrapeptide composed of L-alanyl, L-asparagyl, L-aspartyl, and L-proline residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-aspartic acid and a L-proline." +5360460,"Phoxim is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a (hydroxyimino)(phenyl)acetonitrile." +86289463,"N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine." +139065,13-hydroxytridecanoic acid is an omega-hydroxy-long-chain fatty acid that is tridecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a tridecanoic acid. +13735,Azure A is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium. +405202,"Cis-1,2-dithiane-4,5-diol is the cyclic form of dithioerythritol. It is an organic disulfide and a member of dithianes. It derives from a hydride of a 1,2-dithiane." +127448,"Octanoyl-beta-D-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid, an octanoate ester and an O-acyl carbohydrate. It derives from a beta-D-glucuronic acid." +56649344,"Withalongolide B is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A." +442127,"Decursinol is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent, an analgesic and a metabolite. It is an organic heterotricyclic compound, a delta-lactone, a secondary alcohol and a cyclic ether." +442072,Lysergamide is an ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen. It derives from a hydride of an ergoline. +56927991,Erythromycin D(1+) is an erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3. It is a conjugate acid of an erythromycin D. +201899,"Emetine dihydrochloride hydrate is a hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has a role as an antimalarial, an antineoplastic agent, an antiprotozoal drug, an antiviral agent, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It is a hydrate and a hydrochloride. It contains an emetine dihydrochloride." +92253,"Levobupivacaine is the (S)-(-)-enantiomer of bupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a conjugate base of a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine." +1028,"Prephenic acid is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a prephenate(2-) and a (1s,4s)-prephenate(2-)." +16727451,Cevine is a steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents. It has a role as an insecticide. It derives from a hydride of a cevane. +72551535,"(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-)." +7000160,L-propargylglycine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-propargylglycine. The major species at pH 7.3. It has a role as an antimicrobial agent. It is a tautomer of a L-propargylglycine. +125468,Tiglic acid is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It derives from a crotonic acid. +37248,"2,2',5,5'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene." +86289797,"Oscr#37 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-21-hydroxyhenicos-2-enoic acid. It is a conjugate acid of an oscr#37(1-)." +52921675,"Trans,trans-octa-2,4-dienoyl-CoA(4-) is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-octa-2,4-dienoyl-CoA." +16061129,"9-HEPE is a HEPE that is (5Z,7E,11Z,14Z,17Z)-icosapentaenoic acid carrying a hydroxy substituent at position 9. It has a role as a marine metabolite. It is a conjugate acid of a 9-HEPE(1-)." +5281247,All-trans-neoxanthin is a neoxanthin in which all of the double bonds have trans geometry. It has a role as a biological pigment and a plant metabolite. +442478,"(+)-menthofuran is a menthofuran that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6 (the 6R-enantiomer). It is an enantiomer of a (-)-menthofuran." +125600,Procainamide 4-hydroxylamine is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines. +139600837,Beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(18:0/18:0) is a ganglioside derivative that is ganglioside GM1 with a single bond instead of the C4=C5 double bond of sphingosine. It derives from a ganglioside GM1. +768471,"Pisoniamide is a member of the class of cinnamamides that is trans-cinnamamide substituted by a 2-(4-methoxyphenyl)ethyl group at the nitrogen atom. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of cinnamamides, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-cinnamamide." +71298085,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp." +135439316,Tetrahydrofolyl-poly(glutamic acid) macromolecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule. +2856102,"Nemadipine-A is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives." +5311052,"Clocortolone is 16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a primary alpha-hydroxy ketone." +15910,"Chlorothalonil is a dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has a role as an antifungal agrochemical. It is a dinitrile, a tetrachlorobenzene and an aromatic fungicide. It derives from an isophthalonitrile." +86289568,1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from a hexadecan-1-ol and an acetate. It is a conjugate base of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate. +131953106,"All-trans-4,16-dihydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 16. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,16-dihydroxyretinoate." +91826540,ENPVVAFFKNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))]. It has a role as an epitope. +146170775,"Neocasomorphin(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is a conjugate base of a neocasomorphin." +101089582,"22-deacetylyanuthone A is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A." +3084376,"Octacosanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of an octacosane." +6473883,"Dirithromycin is the hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms. It has a role as a prodrug." +102261219,"Caffeic acid 3-sulfate is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a human urinary metabolite. It is a monohydroxycinnamic acid and an aryl sulfate. It derives from a trans-caffeic acid. It is a conjugate acid of a caffeic acid 3-sulfate(2-)." +56927832,"Tunicamycin A1 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +91845077,"Alpha-L-Fucp-(1->6)-beta-D-Galp is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside, an alpha-L-fucoside and a glycosylgalactose. It derives from a beta-D-galactose." +439866,Dehydrodeoxycoformycin is a coformycin that is dehydrocoformycin with the hydroxy group at position 2 replaced with a hydrogen. It derives from a dehydrocoformycin. +5282796,"9E,11E-octadecadienoic acid is an octadeca-9,11-dienoic acid having 9-trans,11-trans-stereochemistry. It has a role as an apoptosis inducer, an antineoplastic agent, an anti-inflammatory agent, an antiatherogenic agent, a bacterial xenobiotic metabolite and a human metabolite." +101691231,"Triptonoterpene is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3 and 14 respectively by oxo and hydroxy groups. It is found in Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid." +131801252,"Ent-3beta-hydroxycassa-12,15-dien-2-one is a diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diterpenoid, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from a hydride of an ent-cassa-12,15-diene." +146014770,"3,6-dichloropyridine-2,5-diol(1-) is a organic anion that is the conjugate base of 3,6-dichloropyridine-2,5-diol, resulting from the deprotonation of the 5-hydroxy group. It is a conjugate base of a 3,6-dichloropyridine-2,5-diol." +11519070,Umeclidinium is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively. It has a role as a muscarinic antagonist. +56927957,Copal-8-ol diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of a copal-8-ol diphosphate. +5281777,"Iridin is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from an irigenin." +91825560,"Trichagmalin A is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a limonoid, a delta-lactone, a bridged compound, a member of furans, an organic heteropentacyclic compound, an acetate ester, a methyl ester and an enoate ester. It derives from a tiglic acid." +159269,Telbivudine is a pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has a role as an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a thymine. It is an enantiomer of a thymidine. +131801250,"Ent-cassa-12,15-dien-2beta,3beta-diol is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has a role as a plant metabolite. It is a diterpenoid, a secondary alcohol and a diol. It derives from a hydride of an ent-cassa-12,15-diene." +90657687,"(-)-DCA-CL is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, an alpha,beta-unsaturated monocarboxylic acid, a lignan, an aldehyde and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CL(1-). It is an enantiomer of a (+)-DCA-CL." +3870744,Methanesulfinate is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid. It is a conjugate base of a methanesulfinic acid. +56927992,"Abieta-7,13-dien-18,18-diol is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It derives from a hydride of an abieta-7,13-diene." +2912,"Cypermethrin is a carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a molluscicide. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid." +9008,EDTA trisodium salt is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It contains an EDTA(3-). +138911098,Vincristine sulfate is an organic sulfate salt containing equimolar amounts of vincristine(2+) and sulfate. Used for the treatment of a variety of cancers. It has a role as an antineoplastic agent. It contains a vincristine(2+). +11370,O-methylsalicylic acid is a methoxybenzoic acid that is the methyl ether of salicylic acid. It has a role as a non-steroidal anti-inflammatory drug and a flavouring agent. It is a conjugate acid of an O-methylsalicylate. +86289456,"12(S)-HPE(8,10,14)TrE is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HPE(8,10,14)TrE(1-)." +3052567,"4',5-dihydroxydiclofenac is a monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac. It has a role as a drug metabolite and a drug allergen. It is a dichlorobenzene, a monocarboxylic acid, a secondary amino compound and a member of phenols. It derives from a diclofenac." +31307,"Triamcinolone is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane." +49852320,1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate. +134716636,"(4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde is a sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-ol." +5284199,"5beta-cholestane-3alpha,7alpha,24,26-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +20831,Tetradecan-2-ol is a fatty alcohol that is tetradecane substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary alcohol and a fatty alcohol. It derives from a hydride of a tetradecane. +129626614,"Asparagoside F is a spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a tetrasaccharide derivative, a spirostanyl glycoside and a cyclic ketal. It derives from a (25S)-5beta-spirostan-3beta-ol." +6441040,Menaquinol-6 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of six isoprenoid units. It has a role as an electron donor. +30914,"2-acetylpyrazine is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines." +6920143,"(R)-adrenaline(1+) is an organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-adrenaline." +446440,"1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +107864,"HC toxin is a homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite, a phytotoxin and an antineoplastic agent. It is a homodetic cyclic peptide and a tetrapeptide." +3052566,"5-hydroxydiclofenac is a monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac." +135398573,5-methyltetrahydropteroyltri-L-glutamate(4-) is a peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydropteroyltri-L-glutamic acid. +71464577,O-behenoylcarnitine is an O-acylcarnitine having behenoyl (docosanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a carnitine. +71464605,"Ala-Val-Pro-Pro is a tetrapeptide composed of L-alanine, L-valine, and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine and a L-proline." +30773,"Cyanazine is a chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a 1,3,5-triazinylamino nitrile and a chloro-1,3,5-triazine." +25244689,"(R)-dihydrolipoate is a dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrolipoic acid." +38988828,4-hydroxytryptamine(1+) is an organic cation resulting from the protonation of the primary amino group of 4-hydroxytryptamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-hydroxytryptamine. +4396761,Alpha-methylhistidine is a non-proteinogenic alpha-amino acid that is histidine in which the methyl group is located at the Calpha-position. It has a role as a human urinary metabolite. It derives from a histidine. +24290,Palladium(II) chloride is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst. +19082473,22-methyltricosan-1-ol is a very long-chain primary fatty alcohol that is tricosan-1-ol substituted by a methyl group at position 22. It derives from a tricosan-1-ol. It derives from a hydride of a tricosane. +4412951,"2-allyl-1-hydroxy-9,10-anthraquinone is a monohydroxyanthraquinone that is 9,10-anthraquinone in which the hydrogens at positions 1 and 2 are replaced by a hydroxy and an allyl group, respectively. It has a role as an EC 1.4.1.3 {glutamate dehydrogenase [NAD(P)(+)]} inhibitor." +18343,"Doxifluridine is a pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has a role as an antimetabolite, an antineoplastic agent and a prodrug. It is an organofluorine compound and a pyrimidine 5'-deoxyribonucleoside." +70678609,"Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)." +70678620,9-deoxy-9-acetamido-N-acetyl-alpha-neuraminic acid is an N-acetylneuraminic acid that is N-acetyl-alpha-neuraminic acid in which the 9-hydroxy group has been replaced by an acetamido group. It has a role as an epitope. It derives from a N-acetylneuraminic acid. +24786700,"(-)-duryne is an enyne that is (4E,15Z,26E)-triaconta-4,15,26-triene-1,29-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is a secondary alcohol, a terminal acetylenic compound, a diol and an enyne." +70679015,"1-deoxy-11beta-hydroxypentalenate is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-deoxy-11beta-hydroxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11beta-hydroxypentalenic acid." +124202344,N-acetyl-L-methionyl-L-tryptophan is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tryptophan. It is an acetamide and a dipeptide. +440189,5-hydroxymethyldeoxycytidylic acid is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 5-hydroxymethyldeoxycytidylate(2-). +68633745,"BAR0329 is a member of the class of quinolines that is 2-methoixyquinoline carrying additional 4-chlorobenzyl and (4-carboxamidinopiperidin-1-yl)methyl substituents at positions 3 and 6 respectively. It has a role as an apoptosis inducer and an antifungal agent. It is a member of guanidines, a member of piperazines, a member of quinolines, an aromatic ether and a member of monochlorobenzenes." +126843473,DTDP-L-rhamnose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-L-rhamnose; major species at pH 7.3. It is a conjugate base of a dTDP-L-rhamnose. +69409,"1,3-diacetoxypropane is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has a role as a metabolite. It is a diester and an acetate ester. It derives from a propane-1,3-diol." +5284215,"5beta-cyprinol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid, a 27-hydroxy steroid and a cyprinol. It derives from a hydride of a 5beta-cholestane." +71296159,11-hydroxy-O-methyldihydrosterigmatocystin is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin. +440370,"2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a dihydroxybenzoic acid and a benzoate ester. It is a conjugate acid of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate." +5460161,(S)-lactate is an optically active form of lactate having (S)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-lactic acid. It is an enantiomer of a (R)-lactate. +107669,"4-hydroxydebrisoquin is an isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively. It has a role as a metabolite. It is a carboxamidine, a member of isoquinolines and a secondary alcohol." +53262318,Alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc3GlcNAc2 branched tetradecasaccharide alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +7081529,"(S)-(1-aminoethyl)phosphonate is an organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate base of a (S)-(1-aminoethyl)phosphonic acid." +2002,N-acetyltryptophan is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acetyl-amino acid and a tryptophan derivative. It is a conjugate acid of a N-acetyltryptophanate. +124449,"4-hydroxymidazolam is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an organic hydroxy compound. It derives from a midazolam." +997,"Keto-phenylpyruvic acid is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a fundamental metabolite, a chromogenic compound and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It derives from a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid." +50909835,"L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid is a tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a conjugate acid of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-)." +10865704,Beta-D-galactosyl-N-[(15Z)-tetracosenoyl]sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid. +10178,"N-methyl-N-picrylnitramine is a nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive." +16760564,"Microcystin LW is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic." +162780,"Pannarin is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by methyl groups at positions 1,6 and 9, chloro group at position 2, hydroxy group at position 3, formyl group at position 4, methoxy group at position 8 and an oxo group at position 11. It is a lichen metabolite isolated from several Psoroma species. It has a role as a lichen metabolite, an apoptosis inducer, an antineoplastic agent and an antimicrobial agent. It is a member of depsidones, an organic heterotricyclic compound, an aldehyde, an organochlorine compound, a member of phenols and an aromatic ether." +6857587,Nonacene is an acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of nonacenes. +136273290,"Poly[d(G)].poly[d(C)] is a double-stranded DNA polynucleotide consisting of a strand of deoxyguanosine residues with a complementary strand of deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxyguanylic acid) and a poly(deoxycytidylic acid)." +5460417,"Phycocyanobilin is a bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has a role as a phytochrome chromophore." +50993827,"(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (S)-isoflavan." +86290108,(S)-eberconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-eberconazole and nitric acid. It contains a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole nitrate. +3826051,Methoxide is an organic anion that is the conjugate base of methanol. It has a role as a human metabolite. It is a conjugate base of a methanol. +25246139,(KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A. +71728339,"Holothurin A3 is an organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A3(1-)." +66265,"(S)-fenfluramine is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as an appetite depressant, a serotonergic agonist and a serotonin uptake inhibitor. It is an enantiomer of a (R)-fenfluramine." +2258306,MP-PYT is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline. +56599662,"Rubiarbonol A 7-acetate is a pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and an acetate ester. It derives from a rubiarbonol A." +92042761,"3-[(2-aminoethyl)sulfanyl]-6-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and methyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is an organic heterobicyclic compound, a beta-lactam, a monocarboxylic acid, an aliphatic sulfide and a primary amino compound." +86289627,"(9Z,12Z)-heptadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-heptadecadienoyl-CoA." +90657344,"DTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose." +135911942,Sarcinapterin is a methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of a sarcinapterin(4-). +70678976,"5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is a conjugate base of a 5-phospho-alpha-D-ribose cyclic-1,2-phosphate." +129039,"Chrysobactin is a catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols, a dipeptide, a monocarboxylic acid, a primary alcohol and a primary amino compound." +4059,1-(2-methylphenyl)glycerol is a glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. It is an aromatic ether and a glycerol ether. It derives from an o-cresol. +14309735,"Xanthogalenol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has a role as a plant metabolite and a bone density conservation agent. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a xanthogalenol(1-)." +160555,"O-(2-aminoethyl)-L-serine is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has a role as an antimetabolite, an antineoplastic agent, a metabolite and an antimicrobial agent. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid." +70678966,Legionaminate(1+) is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a legionaminic acid. +4342039,"4-methylumbelliferone sulfate(1-) is an organosulfate oxoanion that is the conjugate base of 4-methylumbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-methylumbelliferone sulfate." +52926273,1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-). +82163,Calcium acetate monohydrate is the monohydrate of calcium acetate. It has a role as a chelator. It contains a calcium acetate. +21087467,4-hydroxy-L-leucine is the L-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a L-leucine derivative. It is an enantiomer of a 4-hydroxy-D-leucine. +11454351,"Ophioglonin 7-O-beta-D-glucopyranoside is a homoflavonoid glycoside that is ophioglonin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonin." +4236,"2-[(diphenylmethyl)sulfinyl]acetamide is a sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is a sulfoxide and a monocarboxylic acid amide." +581958,"(1,2,3-trimethyl-2-cyclopropen-1-yl)benzene is a member of the class of benzenes that is benzene substituted by a 1,2,3-trimethyl-2-cyclopropen-1-yl group. It has a role as a metabolite. It is a member of cyclopropanes and a member of benzenes." +90658820,CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. +5289010,Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide. +72551567,"(13Z)-3-oxoicosenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z)-3-oxoicosenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxoicosenoyl-CoA." +3276714,"2-chloro-1,4-phenylenediaminium is an organic cation obtained by protonation of the two amino groups of 2-chloro-1,4-phenylenediamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-chloro-1,4-phenylenediamine." +5284270,7alpha-hydroxy-5beta-cholestan-3-one is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing an additional hydroxy substituent at position 7alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane. +443851,3-dimethylallyl-4-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate. +45266741,2-ammonio-2-deoxy-D-glucopyranose is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has a role as a human metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a 2-amino-2-deoxy-D-glucopyranose. +122340,"Ursocholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate." +49852441,"(2R)-3-sulfopropanediol is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group. It is a conjugate acid of a (2R)-3-sulfopropanediol(1-)." +88052,N-formyl-L-aspartic acid is a N-formyl amino acid that is the N-formyl-derivative of L-aspartic acid. It has a role as a mouse metabolite. It is a N-acyl-L-aspartic acid and a N-formyl amino acid. It is a conjugate acid of a N-formyl-L-aspartate(2-). +52951894,"17-epi-17-hydroxyazadiradione is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a 17-epiazadiradione." +71583,Deuterated chloroform is a deuterated compound that is is an isotopologue of chloroform in which the hydrogen atom is replaced with a deuterium. Commonly used as a solvent in proton MNR spectroscopy. It has a role as a non-polar solvent. It is a deuterated compound and a member of chloromethanes. +10975022,"Kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside is a kaempferol O-glucoside that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 and a beta-D-glucopyranosyl moiety at position 7 via glycosidic linkages. Isolated from Ginkgo biloba and Mentha lavandulacea, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cinnamate ester, a kaempferol O-glucoside and a beta-D-glucoside. It derives from a trans-4-coumaric acid." +51351754,"L-Ala-gamma-D-Glu-meso-Dap-D-Ala is a tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence. It is a conjugate acid of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-)." +11636816,2-dimethylaminoethyl chloride hydrochloride is a hydrochloride obtained by combining 2-dimethylaminoethyl chloride with one molar equivalent of hydrochloric acid. It is a hydrochloride and an organoammonium salt. It contains a 2-dimethylammonioethyl chloride. +86308542,Dialurate is a barbiturate anion resulting from deprotonation of the carbon bearing the hydroxy group of dialuric acid. Major microspecies at pH 7.3 It is a conjugate base of a dialuric acid. +5702273,"Clenbuterol hydrochloride is a hydrochloride that is the monohydrochloride salt of clenbuterol. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a clenbuterol(1+)." +70678571,"Heparosan-N-sulfate D-glucuronate is a carbohydrate acid derivative anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion, a carboxylic acid anion and a heparosan D-glucuronic acid zwitterion. It is a conjugate base of a heparosan-N-sulfate D-glucuronic acid." +12767955,"(R)-furalaxyl is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has R configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a D-alanine derivative. It is an enantiomer of a (S)-furalaxyl." +11308672,"(+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside is a lignan that consists of (+)-lyoniresinol attached to two beta-D-glucopyranosyl units at positions 4 and 4' via glycosidic linkages. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a lignan, a beta-D-glucoside, a dimethoxybenzene, a primary alcohol and a member of tetralins. It derives from a (+)-lyoniresinol." +544739,T-butyl hexadecanoate is a hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is a hexadecanoate ester and a tert-butyl ester. +56683117,"Egonol-2-methylpropanoate is a fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from an isobutyric acid and an egonol. It derives from a hydride of a 1-benzofuran." +86289522,"Baicalein(1-) is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a conjugate base of a baicalein." +90284302,"Heptafluthrin is a carboxylic ester resulting from the formal condensation of the carboxy group of 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl alcohol. It is an unspecified mixture of isomers at the cyclopropane ring; the trifluoropropenyl side-chain has Z configuration. It is an insecticide with rapid knock-down activity. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a tetrafluorobenzene and a member of cyclopropanes." +90659206,"2,2-dihydroxyspirilloxanthin is a carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spirilloxanthin." +67532,"3,5-dibromo-L-tyrosine is a bromoamino acid that is L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group. It has a role as an antithyroid drug and a human xenobiotic metabolite. It is a dihalogenated L-tyrosine, a non-proteinogenic L-alpha-amino acid and a bromoamino acid." +1548883,Cis-ferulic acid is a ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as a platelet aggregation inhibitor and a plant metabolite. It derives from a cis-cinnamic acid. +17522,Cyanophos is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 4-cyanophenol. +91860117,?-D-Glcp-(1->2)-[?-D-Glcp-(1->6)]-?-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into the corresponding D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan. +45266895,Alpha-sulfophenylacetate is a monocarboxylic acid anion that is the conjugate base of alpha-sulfophenylacetic acid. It is a monocarboxylic acid anion and an organosulfonic acid. It is a conjugate base of an alpha-sulfophenylacetic acid. +5464096,"Ramiprilat is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid." +12855920,"(20S)-ginsenoside Rh1 is a tetracyclic triterpenoid that is (20S)-protopanaxadiol which is substituted by beta-D-glucoside at the 6alpha position. It has a role as a plant metabolite. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a tetracyclic triterpenoid, a ginsenoside, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +5350,"Sulforaphane is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antineoplastic agent, a plant metabolite, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfoxide and an isothiocyanate." +65536,Cephalosporin C is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has a role as a fungal metabolite. It derives from a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-). +6449488,"Ethyl (8Z,11Z,14Z,17Z)-icosatetraenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid with the hydroxy group of ethanol. It derives from an all-cis-8,11,14,17-icosatetraenoic acid." +6437357,"Myxothiazol is a 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. It has a role as a mitochondrial respiratory-chain inhibitor and a metabolite. It is a member of 1,3-thiazoles and a monocarboxylic acid amide." +132282056,"Acetylerucifoline N-oxide is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline." +5281678,"Patuletin is a trimethoxyflavone that is quercetagetin methylated at position 6. It has a role as a metabolite, an antioxidant, an analgesic, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a lipoxygenase inhibitor. It is a member of flavonols, a pentahydroxyflavone and a monomethoxyflavone. It derives from a quercetagetin." +46173973,"Neocarthamin is a flavanone glycoside that is carthamidin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a carthamidin." +25053149,"Cladoniamide E is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group and an N-methyl carbamyl group at position 6, a methoxy group at position 13, and an oxo group at position 7 (the 6R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide." +132282528,"Aspirin-triggered protectin D1(1-) is a dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aspirin-triggered protectin D1." +71668373,"(8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid that is the (8S,9S)-epoxy-(10R)-hydroxy derivative of icosa-(5Z,11Z,14Z)-trienoic acid. It is a conjugate acid of an (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate." +131708340,N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(12-hydroxyjasmonyl)-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine. +135398603,Dihydrofolate(2-) is dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of dihydrofolates. It is a conjugate base of a dihydrofolic acid. +25201126,L-4-hydroxyglutamate semialdehyde zwitterion is the L-alpha-amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; it is the principal microspecies at pH 7.3. It is a tautomer of a L-4-hydroxyglutamic semialdehyde. +24825675,"Madecassoside is a triterpenoid saponin that is a trisaccharide derivative of madecassic acid. Isolated from Centella asiatica, it exhibits anti-inflammatory, antioxidant and antirheumatic activities. It has a role as an antioxidant, an anti-inflammatory agent, an antirheumatic drug, a vulnerary and a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a carboxylic ester and a triterpenoid saponin. It derives from a madecassic acid. It derives from a hydride of an ursane." +91826526,"(10E,12Z)-hexadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10E,12Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10E,12Z)-hexadecadienoyl-CoA(4-)." +24779293,"1-hexadecyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-34:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid." +656825,2-methoxyhexadecanoic acid is a long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. It derives from a hexadecanoic acid. +72551524,"(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA." +5288666,"Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo is a trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope." +2352168,"4-phenoxy-N-(pyridin-2-ylmethyl)benzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether and a member of pyridines." +53262380,"Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +448799,"Epothilone A is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has a role as an antineoplastic agent, a tubulin modulator, a metabolite and a microtubule-stabilising agent. It is an epoxide and an epothilone." +8794,Phenylacetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It derives from an acetonitrile. +6440613,"Ajugamarin A1 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone and a spiro-epoxide." +56927810,"Beta-seco-amyrin is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes." +656664,"Tropisetron hydrochloride is a hydrochloride obtained by combining equimolar amounts of tropisetron and hydrogen chloride. It has a role as an anti-inflammatory agent, an antiemetic, an apoptosis inhibitor, an immunomodulator, a neuroprotective agent, a nicotinic acetylcholine receptor agonist, a serotonergic antagonist and a trypanocidal drug. It contains a tropisetron(1+)." +53466546,"Ajugaciliatin J is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a carbobicyclic compound, an enoate ester and a triol. It derives from a tiglic acid." +134814691,"Ditrans,polycis-dodecaprenyl phosphate(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate." +139600846,"1-O-[4-O-(cyclopropylmethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(cyclopropylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +53354924,"(-)-duryne E is an enyne that is (4E,15Z,21Z,32E)-hexatriaconta-4,15,21,32-tetraene-1,35-diyne substituted by hydroxy groups at positions 3 and 34 (the 3R,34R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound." +21772319,"(22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 9 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 9-hydroxy steroid, a 6-oxo steroid, an ergostanoid and a tertiary alpha-hydroxy ketone." +91849484,"Alpha-L-Fucp-(1->2)-beta-D-Galp3Me-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc." +3696467,Vanillyl alcohol diacetate is a phenyl acetate that is the diacetate obtained from the formal condensation of the two hydroxy groups of vanillyl alcohol with two molecules of acetic acid. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillyl alcohol. +86289515,"Ambrein is a triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has a role as a hypoglycemic agent and a mammalian metabolite. It is a triterpenoid and a tertiary alcohol." +2973,Desferrioxamine B is an acyclic desferrioxamine. It has a role as an iron chelator and a siderophore. It is a conjugate acid of a desferrioxamine B(3-). +3016472,Methylhexahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. +14132861,"Gamma-thiomethyl glutamate is a glutamic acid derivative with a methylsulfanyl group at position 4. It has a role as a metabolite. It is a glutamic acid derivative, a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide." +52922065,N-oleoyl-L-isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-isoleucine. It is a L-isoleucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-isoleucinate. +91972189,"Glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A is a lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-)." +93078,Asp-Phe is a dipeptide formed from L-alpha-aspartyl and L-phenylalanine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen. It has a role as a human xenobiotic metabolite and a human blood serum metabolite. +10452,"1,4-dithiane is a dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms." +104748,"Hydrogensulfite is a sulfur oxoanion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate base of a sulfurous acid. It is a conjugate acid of a sulfite." +101770,5alpha-cholest-8-en-3beta-ol is a cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholestane. +25243990,N-acetylputrescinium is an ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylputrescine. +5459897,L-erythrulose 1-phosphate is the L-enantiomer of erythrulose 1-phosphate. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 1-phosphate(2-). It is an enantiomer of a D-erythrulose 1-phosphate. +5833,"Spironolactone is a steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has a role as a diuretic, an aldosterone antagonist, an antihypertensive agent, an environmental contaminant and a xenobiotic. It is a steroid lactone, an oxaspiro compound, a thioester and a 3-oxo-Delta(4) steroid." +46906103,"Beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-)." +93017,Podocarpic acid is an abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. It derives from a hydride of a podocarpane. +79723,"2,2'-piperazine-1,4-diylbisethanesulfonic acid is a Good's buffer substance, pKa = 6.8 at 20 ℃. It is a conjugate acid of a 2,2'-piperazine-1,4-diylbisethanesulfonate." +994729,"2-(3-isopropyloxyphenyl)-N-(pyridin-4-yl)quinoline-4-carboxamide is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine. It is a member of quinolines, an aromatic amide, a monocarboxylic acid amide, an aromatic ether and a member of pyridines." +25201999,Deacetylisoipecoside(1+) is the ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside. It is an ammonium ion derivative and an organic anion. It is a conjugate acid of a deacetylisoipecoside. +25229593,To-Pro-3 is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+). +623060,Medicarpin is a member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has a role as a phytoalexin. +545611,"2,3,5,8-tetramethyldecane is an alkane that is decane substituted by methyl groups at positions 2, 3, 5 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a decane." +5282145,"3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid." +42608427,"(4-hydroxy-3-nitrophenyl)acetate is a monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetic acid. It is a conjugate acid of a (3-nitro-4-oxidophenyl)acetate." +86289240,"2-iminopropanoate is a monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-iminopropionic acid and a 2-iminiopropionate." +136041703,Alpha-cyclopiazonate is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is a conjugate base of an alpha-cyclopiazonic acid. +44237208,N-(3-acetamidopropyl)-4-ammoniobutanal is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of a N-(3-acetamidopropyl)-4-aminobutanal. +10298,"Auramine O free base is a member of the class of imines that is benzophenone imine carrying two dimethylamino substituents at positions 4 and 4'. The hydrochloride salt is the biological stain 'auramine O' It has a role as a fluorochrome and a histological dye. It is an imine, a tertiary amino compound and a substituted aniline. It is a conjugate base of an auramine O(1+)." +92446778,4-hydroxy-D-leucine is the D-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a D-leucine derivative. It is an enantiomer of a 4-hydroxy-L-leucine. +119058166,S-octanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-octanoyl-4'-phosphopantetheine. +16134417,"Complestatin A is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a member of indoles, a heterodetic cyclic peptide, a cyclic ether and a polyphenol." +131708367,(R)-3-hydroxypentanoyl-CoA(4-) is a short-chain (3R)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-3-hydroxypentanoyl-CoA. +12443127,Sugiresinol is a norlignan that is an isomer of agatharesinol in which the dihydroxypentene side chain is cyclised. It derives from an agatharesinol. +174541,"Phytochelatin 3 is a phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide." +101937091,"Triptocallic acid C is a hexacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a hydroxy monocarboxylic acid and an epoxy monocarboxylic acid." +86289803,"2,2',3-trihydroxydiphenyl ether(2-) is a phenolate anion obtained by selective deprotonation of the 2- and 2'-hydroxy groups of 2,2',3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,2',3-trihydroxydiphenyl ether." +11881,4-hydroxyphthalic acid is a benzenedicarboxylic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. It is a benzenedicarboxylic acid and a member of phenols. It derives from a phthalic acid. +4678093,"Decanoate is a fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 10:0. It is a conjugate base of a decanoic acid." +118797929,"(5S,15S)-5-hydroperoxy-15-HETE(1-) is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is a 5-hydroperoxy-15-HETE(1-), a hydroperoxy fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a (5S,15S)-5-hydroperoxy-15-HETE." +23672301,Sodium gluconate is an organic sodium salt having D-gluconate as the counterion. It has a role as a chelator. It contains a D-gluconate. +65727,"Solanidine is a steroid alkaloid fundamental parent, an alkaloid, an organic heterohexacyclic compound and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a plant metabolite." +909781,"(R)-imazaquin is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has R-configuration. It is the more active enantiomer of imazaquin. It has a role as a herbicide. It is a conjugate acid of a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin." +126456463,"(9Z,12Z)-11-hydroxyoctadecadienoate is a HODE(1-) that is the conjugate base of (9Z,12Z)-11-hydroxyoctadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a (9Z,12Z)-11-hydroxyoctadecadienoic acid." +161274,"5alpha-androstane-3beta,7alpha,17beta-triol is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has a role as a mammalian metabolite. It is a triol, a 7alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane." +117325,4-methyltridecane is a branched alkane consisting of tridecane bearing a single methyl substituent at position 4. It has a role as a plant metabolite. +12377,Dipropyl disulfide is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite. +836,"Dopa is a hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has a role as a human metabolite. It is a hydroxyphenylalanine, a tyrosine derivative and a non-proteinogenic alpha-amino acid." +57345621,"4''-deoxyterphenyllin is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols. It derives from a terphenyllin." +24755350,"Eucalyptal C is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol." +443118,"Acetylleucyl-leucyl-norleucinal is a tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has a role as a cysteine protease inhibitor. It is a tripeptide and an aldehyde." +138756169,"(9Z)-17-hydroxyoctadec-9-enoate 17-O-diacetylsophoroside is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466." +54707775,"4,7-dihydroxy-5-methylcoumarin is a hydroxycoumarin that is 2H-chromen-2-one substituted by a hydroxy group at positions 4 and 7, and a methyl group at position 5. It has a role as an Aspergillus metabolite and a plant metabolite. It is a conjugate acid of a 4,7-dihydroxy-5-methylcoumarin(1-)." +53355575,"Ajubractin A is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +5283586,N-[(15Z)-tetracosenoyl]sphingosine 1-phosphate is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid. +20740,3-phenyldecane is a member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has a role as a metabolite. +93439,"2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate) is a diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite." +53478151,"1-alpha-linolenoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from a (5Z,8Z,11Z)-icosatrienoic acid and an alpha-linolenic acid." +2723816,Sodium propionate is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has a role as an antifungal drug and a food preservative. It contains a propionate. +71772577,Cobimetinib(1+) is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib. +11072436,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide." +86289222,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched oligosaccharide phosphate comprising a D-galactose residue, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtB mutant of the core oligosaccharide of Neisseria meningitidis." +19188,"Phenoxyacetic acid is a monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has a role as a human xenobiotic metabolite, an Aspergillus metabolite, a plant growth retardant and an allergen. It is a monocarboxylic acid and an aromatic ether. It derives from a glycolic acid. It is a conjugate acid of a phenoxyacetate." +72281,"Hesperetin is a trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It is a conjugate acid of a hesperetin(1-)." +135869618,"3-demethylubiquinone-10 is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-decaprenyl group at position 6. It has a role as a human metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones." +46878459,5-deoxy-D-glucuronate is conjugate base of 5-deoxy-D-glucuronic acid. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-deoxy-D-glucuronic acid. +71581135,1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as stearoyl. It has a role as a human metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-). +25195448,Biotin-valyl-alanyl-aspartyl-fluoromethyl ketone is a cell permeable inhibitor for caspase proteases. It has a role as a protease inhibitor. It contains a biotinyl group. +57765038,"C20 sphingosine(1+) is a cationic sphingoid that is the conjugate acid of C20 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 sphingosine." +5477212,"Solanesol is a nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer). It has a role as a plant metabolite. It is a nonaprenol and a primary alcohol." +124079399,"Glandicoline B is an indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has a role as a mycotoxin and an antibacterial agent. It is an enol, an indole alkaloid, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an olefinic compound." +5145950,"RS 39604 is an aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It is a member of piperidines, an aromatic ether, a sulfonamide, an aromatic ketone and a member of monochlorobenzenes." +50895,"2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group. It is a member of pyridines, an aromatic ether, a monocarboxylic acid, an organofluorine compound and an organochlorine compound." +2804318,"Tiadinil is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-methyl-1,2,3-thiadiazole-5-carboxylic acid with the amino group of 3-chloro-4-methylaniline. It is a fungicide used particularly for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a member of monochlorobenzenes, a member of thiadiazoles, an organosulfur compound and an anilide fungicide." +14753671,"7-hydroxy-5-methoxy-6,8-dimethylflavone is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone." +40467346,Nelfinavir(1+) is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir. +70697812,"Isoscutellarein glycoside is a C-glycosyl compound that is isoscutellarein attached to a beta-D-glucopyranosyl moiety at position 6 via a C-glycosidic linkage. Isolated from the rhizomes of Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from an isoscutellarein." +9548635,Gluconapoleiferin(1-) is a glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. It derives from a glucobrassicanapin(1-). It is a conjugate base of a gluconapoleiferin. +21584628,"Propylene 1,2-bis(dithiocarbamate) is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of propylene 1,2-bis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of a propylene 1,2-bis(dithiocarbamic acid)." +8060,"Pentan-1-amine is a primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104℃, it is a strong irritant." +5281621,"Gossypin is a glycosyloxyflavone that is gossypetin attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has a role as a neuroprotective agent and a plant metabolite. It is a 7-hydroxyflavonol, a pentahydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from a gossypetin." +53480378,"1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as palmitoyl. It derives from a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-)." +10628815,"Ys-II is a spirostanyl glycoside that is smilagenin attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, an organic heterohexacyclic compound and an oxaspiro compound. It derives from a (25R)-5beta-spirostan-3beta-ol." +71627263,2-methylthio-N(6)-dimethylallyladenine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl sulfide. It derives from an adenosine 5'-monophosphate. +126456477,"(R)-2-(phosphonomethyl)malic acid is a dicarboxylic acid that is succinic acid in which the methylene hydrogens at position 2 have been replaced by phosphonomethyl and hydroxy groups (the R-enantiomer). It is a dicarboxylic acid, a hydroxy carboxylic acid, a tertiary alcohol and a member of phosphonic acids. It derives from a succinic acid. It is a conjugate acid of a (R)-2-(phosphonomethyl)malate(3-)." +73281,"Nicosulfuron is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines." +11406885,2-hydroxypentacosanoic acid is a 2-hydroxy fatty acid that is pentacosanoic acid substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid and a very long-chain fatty acid anion. It derives from a pentacosanoic acid. It is a conjugate acid of a 2-hydroxypentacosanoate. +332427,"(+)-lariciresinol is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). It has a role as an antifungal agent and a plant metabolite. It is a member of oxolanes, a member of phenols, a lignan, a primary alcohol and an aromatic ether. It is an enantiomer of a (-)-lariciresinol." +56927764,"N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of 1,3-thiazoles, an amino acid amide and a L-alanine derivative." +3681305,Hydrogenphosphate is a phosphate ion that is the conjugate base of dihydrogenphosphate. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a divalent inorganic anion and a phosphate ion. It is a conjugate base of a dihydrogenphosphate. It is a conjugate acid of a phosphate(3-). +68412,"Dihydroxymalonic acid is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is a dicarboxylic acid and a 1,1-diol." +45479424,"3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It derives from a myo-inositol. It is a conjugate acid of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-)." +17886,Disperse Red 1 is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has a role as a dye and an allergen. It is a monoazo compound and a member of azobenzenes. It derives from an azobenzene. +20849007,"D-erythronate is an erythronate that is the conjugate base of D-erythronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-erythronic acid." +44176407,Alexa Fluor 488 meta-isomer(2-) is the dianion of Alexa Fluor 488 meta-isomer. It has a role as a fluorochrome. It is a xanthene dye and an organosulfonate oxoanion. +49792046,"Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0)." +71627247,"1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate." +26295,(3-phenoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has a role as a marine xenobiotic metabolite. It is a member of benzyl alcohols and an aromatic ether. +11966223,2-methylacetoacetate is a 3-oxo monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2-methylacetoacetic acid. +6992099,Gamma-aminobutyric acid zwitterion is zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a gamma-aminobutyric acid. +7964,"Chlorobenzene is the simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine. It has a role as a solvent." +44224042,Nonadecaprenyl diphosphate is a polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +57422611,"L-dopa(1-) is a L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a L-dopa." +91861991,Beta-D-Galp-(1->3)-D-GlcpN is a glycosylglucose derivative consisting of beta-D-galactopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a glycosylglucose derivative and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and a beta-D-galactose. +440879,Benzenamine sulfate(1-) is an organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate. It is a conjugate base of a benzenamine sulfate. +134160270,"(13R)-13-dihydrocarminomycin(1+) is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a (13R)-13-dihydrocarminomycin." +126843474,"Cholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of cholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a cholic acid 24-O-(beta-D-glucuronide)." +86289353,"3',5-dihydroxy-3,4',7-trimethoxyflavone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',5-dihydroxy-3,4',7-trimethoxyflavone." +74600207,S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion is an alpha-amino acid zwitterion that is S-(5-acetamido-2-hydroxyphenyl)cysteine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine. +24778868,"1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid." +4299,"N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide is a sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group. It is a sulfonamide, an organochlorine compound, a member of naphthalenes and a primary amino compound. It is a conjugate base of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+)." +121232645,7-(methylsulfinyl)heptylamine is a primary amino compound that is heptylamine in which one of the methyl hydrogens at position 7 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a primary amino compound. +440892,D-erythro-3-methylmalic acid is an erythro-3-methylmalic acid. It is a conjugate acid of a D-erythro-3-methylmalate(2-). It is an enantiomer of a L-erythro-3-methylmalic acid. +4098,"Methapyrilene is a member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent." +4893,"Prazosin is a member of the class of piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of piperazines, a member of quinazolines, a member of furans, a monocarboxylic acid amide and an aromatic ether." +18232,"2-(piperidin-1-yl)ethanol is a member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group. It is a member of piperidines, a tertiary amino compound, a primary alcohol and a member of ethanolamines." +124202355,Glucose 6-monomycolate (C80) (Mycobacterium phlei) is a mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is a monosaccharide derivative and a mycolate ester. +23615439,Pyrroloquinoline quinone(3-) is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has a role as a cofactor. It is a conjugate base of a pyrroloquinoline quinone. +91819754,(14E)-hexadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14E)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14E)-hexadecenoyl-CoA. +70680365,N-(2-hydroxyicosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +24778922,"1,2-di-[(6Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is (6Z)-octadecenoyl. It has a role as a human metabolite. It derives from a petroselinic acid." +86289784,Oscr#24 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 14-hydroxytetradecanoic acid (14-hydroxymyristic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 14-hydroxymyristic acid. It is a conjugate acid of an oscr#24(1-). +1884,7-chlorokynurenic acid is a quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid. It has a role as a neuroprotective agent and a NMDA receptor antagonist. It is an organochlorine compound and a quinolinemonocarboxylic acid. +5320835,"Quercetin 3,4'-di-O-beta-D-glucoside is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'. It has a role as a plant metabolite, a radical scavenger and a cardioprotective agent. It is a beta-D-glucoside, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone." +71581127,4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. +2723872,"D-fructopyranose is a fructopyranose having D-configuration. It has a role as a sweetening agent. It is a fructopyranose, a D-fructose and a cyclic hemiketal." +45266509,Glycan G00008 is a dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite. +9855505,"Ascopyrone M is a 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6. It is a deoxyketohexose, an anhydrohexose and a member of 3-pyrones. It is a conjugate acid of an ascopyrone M(1-)." +11959770,"Alpha-D-glucose-1,2-((13)C2) is a D-glucose that is alpha-D-glucose-in which the carbon atoms at positions 1 and 2 have been replaced by the (13)C isotope. It has a role as a human metabolite. It is a D-glucose and a (13)C-modified compound." +443484,"Taxa-4,11-diene is a diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It derives from a hydride of a taxane." +5281675,"Orientin is a C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has a role as an antioxidant and a metabolite. It is a C-glycosyl compound, a tetrahydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin." +3397,Flutamide is a monocarboxylic acid amide and a member of (trifluoromethyl)benzenes. It has a role as an androgen antagonist and an antineoplastic agent. +97041708,"5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid is a steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17. It is a steroid glucosiduronic acid and a 3alpha-hydroxy steroid. It derives from a 5alpha-androstane-3alpha,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate." +18064,S-methyl methanethiosulfonate is a sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has a role as a metabolite. It derives from a methanesulfonic acid and a methanethiol. +16684437,Lead tetraacetate is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has a role as an oxidising agent. It is an acetate salt and a lead molecular entity. It contains a lead(4+) and an acetate. +21729595,"7-epi-zingiberene is a sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R configuration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. It has a role as an insect repellent and a semiochemical. It is a sesquiterpene and a cycloalkene." +46931171,6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)(1-) is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It derives from a lumazine and a ribitol. It is a conjugate base of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer). It is a tautomer of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-). +5487,"Tizanidine is 2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a muscle relaxant. It is a benzothiadiazole and a member of imidazoles." +8594,"Naptalam is a dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has a role as a herbicide. It is a dicarboxylic acid monoamide, a carboxylic acid and a N-(1-naphthyl)carboxamide. It is a conjugate acid of a naptalamate." +23583984,(25S)-Delta(7)-dafachronic acid is a Delta(7)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(7)-dafachronate. +440312,3-mercapto-2-mercaptomethylpropanoic acid is a sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons. It is a dithiol and a sulfur-containing carboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-mercapto-2-mercaptomethylpropanoate(1-). +65063,"DUMP is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(2-)." +5283204,"11,12-EET is an EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite and a xenobiotic metabolite. It is a conjugate acid of an 11,12-EET(1-)." +91848470,Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc. +3973230,Homoserinium lactone is the conjugate acid of homoserine lactone; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a homoserine lactone. +12748,"4-methylthiazole is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product." +10911805,"2,3,5,6-tetrachlorobenzene-1,4-bis(olate) is dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3. It is a conjugate base of a tetrachlorohydroquinone." +5281813,"Wedelolactone is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is a member of coumestans, a delta-lactone, an aromatic ether and a polyphenol. It derives from a coumestan." +9548903,"Arsphenamine is an organoarsenic compound, a hydrochloride and a member of diarsenes. It has a role as an antisyphilitic drug. It contains a 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium)." +121225502,"3-hydroxyphloretin 2'-O-xylosylglucoside is an aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group. It is an aryl beta-D-glucoside, a member of dihydrochalcones, a disaccharide derivative and a polyphenol. It derives from a phloretin." +439352,"Dithioerythritol is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has a role as a reducing agent." +14756407,1-deoxytetradecasphinganine is a sphingoid that is tetradecasphinganine in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a tetradecasphinganine. +25245473,Streptomycin 6-phosphate(1+) is conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a streptomycin 6-phosphate. +52925994,"1-stearoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (8Z,11Z,14Z)-eicosatrienoyl group respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid and an octadecanoic acid." +91849727,Alpha-L-Fucp-(1->2)-alpha-D-Glcp is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-glucose and an alpha-L-fucose. +131129,2-phenylethyl beta-primeveroside is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has a role as a Camellia sinensis metabolite. It derives from a 2-phenylethanol. +3388,"Fluphenazine decanoate is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has a role as a phenothiazine antipsychotic drug, a prodrug and a dopaminergic antagonist. It is a member of phenothiazines, a decanoate ester, an organofluorine compound and a N-alkylpiperazine. It derives from a fluphenazine." +439712,(2S)-flavan-4-ol is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 4. It derives from a hydride of a (2S)-flavan. +5458461,"Artocarpin is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monomethoxyflavone and a trihydroxyflavone." +161166,"L-kynurenine is a kynurenine that has L configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a non-proteinogenic L-alpha-amino acid and a kynurenine. It is a conjugate acid of a L-kynureninate. It is an enantiomer of a D-kynurenine. It is a tautomer of a L-kynurenine zwitterion." +11988259,UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine is a UDP-amino sugar that is UDP-N-acetyl-D-glucosamine having an beta-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-). +442911,"Humulone is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has a role as an antibacterial drug, an antioxidant, a cyclooxygenase 2 inhibitor and a metabolite. It is a diketone, a triol, a cyclic ketone, an aromatic ketone and a tertiary alpha-hydroxy ketone." +440269,"3-hydroxy-3-methyl-2-oxopentanoic acid is a 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, an oxo fatty acid, a hydroxy fatty acid and a tertiary alpha-hydroxy ketone. It derives from a valeric acid. It is a conjugate acid of a 3-hydroxy-3-methyl-2-oxopentanoate." +9954185,"Fluacrypyrim is a member of pyrimidines, an organofluorine acaricide, a methyl ester, an enoate ester and an enol ether. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor." +6992131,(R)-camphorsulfonate is the R enantiomer of camphorsulfonate. It is a conjugate base of a (R)-camphorsulfonic acid. It is an enantiomer of a (S)-camphorsulfonate. +456255,Cefamandole is a cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative. It is a conjugate acid of a cefamandole(1-). +12138593,[(S)-1-acetamidoethyl]phosphonic acid is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (S)-(1-aminoethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from a (S)-(1-aminoethyl)phosphonic acid. It is a conjugate acid of a [(S)-1-acetamidoethyl]phosphonate(1-). +56955921,(2-diazoniophenyl)arsonate is the aromatic diazonium ion that is diazotised 2-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-). +57339314,Paromamine(3+) is an ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3. It is a conjugate acid of a paromamine. +4048638,Serotonin(1+) is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin. +16069985,"DTDP-4-acetamido-4,6-dideoxy-D-glucose is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-)." +11699609,All-trans-retinyl oleate is a fatty acid ester formed between oleic acid and all-trans-retinol. It derives from an all-trans-retinol and an oleic acid. +10747814,"1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 36:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an arachidonic acid and a hexadecanoic acid." +33887,"Almitrine is a triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has a role as a central nervous system stimulant. It is a triamino-1,3,5-triazine and a member of piperazines." +86289218,"Methymycin(1+) is an organic cation that is the conjugate acid of methymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methymycin." +52929749,2-oleoyl-sn-glycero-3-phosphate is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphate(2-). +25245908,"Sphingosine-1-phosphocholine(1+) is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is an ammonium ion derivative and a sphingoid-1-phosphocholine(1+). It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosylphosphocholine acid." +119618,"3,4-methylenedioxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzodioxoles. It derives from a mandelic acid." +101193641,"Tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a glycosyloxyflavone, a monohydroxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol." +25231270,"Maackiapterocarpan A is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a member of pterocarpans, an organic heterohexacyclic compound and a member of phenols." +16070001,"Asparagusate is a monocarboxylic acid anion and a member of dithiolanes. It is a conjugate base of an asparagusic acid. It derives from a hydride of a 1,2-dithiolane." +177730,"4,5,6-trimethyl-3-pentadecylcatechol is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen." +59,2-phosphoglyceric acid is a monophosphoglyceric acid having the phospho group at the 2-position. It is a monophosphoglyceric acid and a tetronic acid derivative. It derives from a glyceric acid. It is a conjugate acid of a 2-phosphoglycerate(3-). +86289130,"1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate." +25202075,"5-ammoniopentanamide is an organic cation and conjugate acid of 5-aminopentanamide, arising from protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminopentanamide." +2882,Cromoglycic acid is a dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer. It has a role as a calcium channel blocker and an anti-asthmatic drug. It is a dicarboxylic acid and a member of chromones. It is a conjugate acid of a cromoglycate(1-). +70789034,Ins-1-P-Cer(d18:0/22:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-). It derives from a N-docosanoylsphinganine. +222778,"Fumagillol is a sesquiterpenoid with antimicrobial properties. It has a role as an antimicrobial agent. It is a spiro-epoxide, a secondary alcohol and a sesquiterpenoid." +135511888,5'-S-methyl-5'-thioinosine is a 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine. +135398679,"2-amino-7-methyl-7H-purin-6-ol is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one." +197873,"3,6-diaminoacridine monohydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diaminoacridine and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, an intercalator and a carcinogenic agent. It contains a 3,6-diaminoacridine(1+)." +25244394,"Palmitoleoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of palmitoleic acid. It is an 11,12-saturated fatty acyl-CoA and a hexadecenoyl-CoA. It derives from a palmitoleic acid. It is a conjugate acid of a palmitoleoyl-CoA(4-)." +143036,Hex-5-ynoic acid is a hexynoic acid in which the triple bond is between the carbons at positions 5 and 6. It is a hexynoic acid and a terminal acetylenic compound. +46878546,1-propyl-2-hydroxyacetylpyrrole is a pyrrole carrying propyl and hydroxyacetyl groups at the 1- and 2-positions respectively. It is a member of pyrroles and a primary alpha-hydroxy ketone. +91825603,O-acryloyl-L-carnitine is an O-acyl-L-carnitine having acryloyl as the acyl group. It has a role as a metabolite. It derives from an acrylic acid. +53934168,3-hydroxy-L-tryptophan is a hydroxy-L-tryptophan which carries a hydroxy group at position 3. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-tryptophan. +267250,"23,24-dihydrocucurbitacin B is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin B." +91770,"5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid is a pyridinemonocarboxylic acid that is 5-methylpyridine-3-carboxylic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, methyl, and oxo groups, respectively. It is a pyridinemonocarboxylic acid, an imidazolone, a member of imidazolines and a member of methylpyridines." +6857576,Diphosphonate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in diphosphoniic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a diphosphonic acid. It is a conjugate acid of a diphosphonate(2-). +9543220,"(5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has a role as a mouse metabolite. It is an organosulfonic acid and a 5-oxo-2-furylacetic acid." +91972236,(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate. +160907,(S)-carnitinium is a carnitinium that is the conjugate acid of (S)-carnitine. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a (S)-carnitine. It is an enantiomer of a (R)-carnitinium. +56927729,Alpha-D-GalNpAc-(1->3)-alpha-D-GalpNAc-OMe is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative. +5281610,Datiscetin is a tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is a tetrahydroxyflavone and a 7-hydroxyflavonol. +6033664,"Flumethrin is an organochlorine acaricide, an organofluorine acaricide and a member of monochlorobenzenes. It has a role as a pyrethroid ester acaricide and a pyrethroid ester insecticide." +24771786,"4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene is a cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is a cycloalkene and a polyene. It derives from a hydride of a buta-1,3-diene and a cyclopentene." +56927816,4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+) is a singly-charged organic cation obtained by protonation of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. +71297768,"Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino octasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the disaccharide alpha-D-Man-(1->3)-alpha-D-Man attached at position 6. It is an amino octasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2." +65110,"AICA ribonucleotide is a 1-(phosphoribosyl)imidazolecarboxamide that is acadesine in which the hydroxy group at the 5' position has been converted to its monophosphate derivative. It has a role as a cardiovascular drug, a plant metabolite, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 1-(phosphoribosyl)imidazolecarboxamide and an aminoimidazole. It derives from an acadesine. It is a conjugate acid of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)." +5460861,L-argininate is an L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group. It is an argininate and a L-alpha-amino acid anion. It is a conjugate base of a L-arginine. It is an enantiomer of a D-argininate. +638153,"D-2,4-diaminobutyric acid is a 2,4-diaminobutyric acid that has R-configuration. It has a role as a bacterial metabolite. It derives from a butyric acid. It is an enantiomer of a L-2,4-diaminobutyric acid." +5459827,"5alpha-cholesta-7,24-dien-3beta-ol is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane." +5956805,Geranyl acetoacetate is a monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid. It has a role as a human blood serum metabolite. It is a monoterpenoid and a carboxylic ester. It derives from a geraniol and an acetoacetic acid. +53262699,"Ananolignan L is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a neuroprotective agent and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an enoate ester, an organic heterotetracyclic compound and an oxacycle. It derives from a tiglic acid." +11811850,(beta-D-glucopyranosyloxymethyl)deoxyuridine is a pyrimidine 2'-deoxyribonucleoside having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil. +44189714,"(20S,23)-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 23. It has a role as a rat metabolite and a human metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol." +91858855,Beta-D-Galp-(1->3)-[beta-D-Galp-(1->6)]-alpha-D-GalpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc. +96338,"N-(2,6-diethylphenyl)-2-chloroacetamide is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite, a rat metabolite, a fungal xenobiotic metabolite, a genotoxin and a carcinogenic agent. It is an organochlorine compound and an aromatic amide. It derives from a chloroacetic acid." +9543520,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-)." +10130020,Microthecin is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite. +86289546,"Neopikromycin is a macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, an enone, a monosaccharide derivative and a polyketide. It derives from a narbonolide. It is a conjugate base of a neopikromycin(1+)." +21635001,"Methyl lansiolate is a triterpenoid that is the methyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a secondary alcohol, a triterpenoid and a methyl ester. It derives from a lansiolic acid." +16069590,"Ambiguine H is an ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicrobial agent isolated from the cyanobacterium strain, Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and an ambiguine." +53356690,"Iron methylchlorin is a metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18. It is a ferroheme, a metallochlorin and a dicarboxylic acid. It is a conjugate acid of an iron methylchlorin(2-)." +165620,"Phenylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a phenylacetic acid and an acetyl-CoA. It is a conjugate acid of a phenylacetyl-CoA(4-)." +5281599,"Agathisflavone is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings. It has a role as an antineoplastic agent, an antiviral agent, a hepatoprotective agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a biaryl." +53239698,"[6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3 is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues." +119058183,"20-HETrE(1-) is an omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 20-HETrE." +182424,"Benz[a]anthracene 5,6-oxide is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has a role as a mutagen. It is an arene epoxide and an organic heteropentacyclic compound. It derives from a hydride of a tetraphene." +46878374,"(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid." +132472318,"16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-)." +14157882,"(+)-(7S,8R,8'R)-5,5'-dimethoxylariciresinol is a lignan that is (+)-lariciresinol substituted by additional methoxy groups at positions 5 and 5'. It has been isolated from them stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a (+)-lariciresinol." +132282535,"(7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid." +57339188,Beta-endorphin is a polypeptide consisting of 31 amino acid residues in the sequence Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu. It is an endogenous opioid peptide neurotransmitter found in the neurons of both the central and peripheral nervous system and results from processing of the precursor protein proopiomelanocortin (POMC). It has a role as a neurotransmitter. +21722036,"Quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Brassica nigra. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a disaccharide derivative." +193025,"Phenazine-1,6-dicarboxylic acid is a member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. It has a role as a bacterial metabolite. It is a member of phenazines and a dicarboxylic acid. It is a conjugate acid of a phenazine-1,6-dicarboxylate." +5271805,"Ginkgetin is a biflavonoid that is the 7,4'-dimethyl ether derivative of amentoflavone. Isolated from Ginkgo biloba and Dioon, it exhibits anti-HSV-1, antineoplastic and inhibitory activities towards arachidonate 5-lipoxygenase and cyclooxygenase 2. It has a role as an anti-HSV-1 agent, a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a metabolite. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from an amentoflavone." +12004205,"Rubrorotiorin is an azaphilone that is 6,6a-dihydro-8H-furo[2,3-h]isochromen-6,8(6aH)-dione substituted by an acetyl group at position 9, a chloro group a position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3 and a methyl group at position 6a. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, a methyl ketone, an organic heterotricyclic compound and an organochlorine compound." +135440063,"C-di-GMP is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of MP. It has a role as an immunomodulator and a signalling molecule. It is a guanyl ribonucleotide and a cyclic purine dinucleotide. It is a conjugate acid of a c-di-GMP(2-)." +14889704,"Ala-Gln-Pro is a tripeptide composed of L-alanine, L-glutamine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamine and a L-proline." +119411,TCEP is a tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has a role as a reducing agent. It is a tricarboxylic acid and a phosphine derivative. +25246411,"S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate and a dipeptide. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion." +6454982,N-carbamoyl-D-phenylglycine is a member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. It is a member of ureas and a monocarboxylic acid. It derives from a D-alpha-phenylglycine and a N-carbamoylglycine. It is a conjugate acid of a N-carbamoyl-D-phenylglycine(1-). +1926906,"N,N-dibutyl-2-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is a member of quinazolines, a tertiary amino compound and a member of pyridines." +70698340,"Alpha-D-Glc-(1->3)-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is an amino octasaccharide made up from one alpha-D-glucose residue, two monophosphorylated L-alpha-D-Hep residues, two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate." +11699925,"(+)-catechin-(4alpha->8)-(-)-epigallocatechin is a proanthocyanidin consisting of (+)-catechin and (-)-epigallocatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (-)-epigallocatechin." +22873461,Ethyl-XTP is an organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol. It derives from an ethanol and a XTP. +448875,3-thiaoctanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. It derives from an octanoyl-CoA and a 2-(pentylsulfanyl)acetic acid. +9087,"6-diazo-5-oxo-L-norleucine is a non-proteinogenic L-alpha-amino acid that is L-norleucine which is substituted at position 5 by an oxo group and at position 6 by a diazo group. It is as inhibitor of various glutamine-utilising enzymes. It has a role as a bacterial metabolite, an analgesic, an antibacterial agent, an antiviral agent, an antineoplastic agent, an EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor, an EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor, an EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor, an EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor, an antimetabolite, a glutamine antagonist, an apoptosis inducer, an EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor, an EC 3.5.1.2 (glutaminase) inhibitor, an EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor and an EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor. It is a non-proteinogenic L-alpha-amino acid, a diazo compound and a ketone." +50909839,Alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-). +114829,"Liquiritigenin is a dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has a role as a hormone agonist and a plant metabolite." +138911126,Montbretin A(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is a conjugate base of a montbretin A. +10001150,"Graminone B is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is a lignan, a gamma-lactone, a member of methoxybenzenes and a member of phenols." +5378924,1-erucoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of erucic acid. It has a role as a food emulsifier. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and an erucic acid. +86583425,"12-methyloctadecanoate is a methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a 12-methyloctadecanoic acid." +24373,Zirconyl chloride is a zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines. +25201133,(R)-2-amino-4-oxopentanoic acid zwitterion is a 2-amino-4-oxopentanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (R)-2-amino-4-oxopentanoic acid; major microspecies at pH 7.3. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid. +71728356,"Phe-Trp-Ala is a tripeptide composed of L-phenylalanine, L-tryptophan, and L-alanine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-tryptophan and a L-alanine." +123139,Methanimine is an aldimine and a one-carbon compound. It derives from a formaldehyde. It derives from a hydride of a methane. +129626794,"2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine." +11966134,7-methyl-3-oxooctanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. It is a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from an octanoyl-CoA and a 7-methyl-3-oxooctanoic acid. +11966222,3-hydroxyhexanoate is a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxyhexanoic acid. +15546,"Chloridazon is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes." +445650,4-(4-styrylphenylcarbamoyl)butyric acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxyl groups of glutaric acid with the amino group of 4-aminostilbene. It has a role as an epitope. It is a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a glutaric acid. It derives from a hydride of a stilbene. +91826535,Butamben(1+) is an ammonium ion resulting from the protonation of the amino group of butamben. It is a conjugate acid of a butamben. +131142768,"(2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanoic acid is a monocarboxylic acid that is propionic acid which is substituted at position 2 by a 4-methylcyclohex-3-en-1-yl group (the R,R stereoisomer). A secondary metabolite with antifungal activity obtained from the endophytic fungus Pestalotiopsis foedan, obtained from the branch of the upriver orange mangrove, Bruguiera sexangula. It has a role as an antifungal agent and a fungal metabolite. It is a monocarboxylic acid and a monoterpenoid." +86289812,Glas#1 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#1 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1. +16019997,Carbidoselanidonitrogen is a hydracid and a one-carbon compound. It is a conjugate acid of a carbidoselenidonitrate(1-). It is a tautomer of a (methylidyneammoniumyl)selanide. +86290187,"1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-) is a cardiolipin 70:6(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin." +135563652,"CholEsteryl BODIPY 542/563 C11 is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is an organic molecular entity, a cholesteryl ester and a BODIPY dye." +99531,"Bruceolide is a quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a tetrol, an enol and a methyl ester." +132274119,Piperacilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. It contains a piperacilloyl group. It derives from a piperacillin. +86289618,N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion is an N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylphytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine. +135618618,"Profoxydim is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an oxime O-ether, a member of monochlorobenzenes, an aromatic ether, an enol, an organosulfur heterocyclic compound and a cyclic ketone." +119058199,"(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid." +6857658,"Dioxidosulfate(.1-) is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidooxidosulfur(.)." +50909850,"Trans-dec-2-enoyl-CoA(4-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acyl-CoA(4-) and a 4,5-saturated-trans-2-enoyl-CoA(4-). It derives from a (2E)-decenoate. It is a conjugate base of a trans-dec-2-enoyl-CoA." +914268,"CHIC-35 is an organic heterotricyclic compound resulting from the formal fusion of the 2-3 bond of 5-chloroindole with the 2-3 bond of cycloheptanecarboxamide (the S enantiomer). It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is an aromatic compound, an organic heterotricyclic compound, an organochlorine compound and a primary carboxamide." +54679016,"Equisetin is a member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has a role as an antibacterial agent, a quorum sensing inhibitor, a HIV-1 integrase inhibitor and a fungal metabolite. It is an enol, a member of octahydronaphthalenes, a primary alcohol and a member of tetramic acids. It derives from a trichosetin. It is a conjugate acid of an equisetin(1-)." +10133081,Phe-Pro-Pro is a tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-proline. +6451814,1-methyl-5-imidazoleacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has a role as a metabolite. +129626695,"Nickel-sirohydrochlorin a,c-diamide is a metalloporphyrin that is sirohydrochlorin a,c-diamide in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin a,c-diamide(6-)." +10345604,"Indanomycin is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has a role as a bacterial metabolite, an antibacterial agent, an antineoplastic agent, an animal growth promotant, an ionophore, an antihypertensive agent and an insecticide. It is a member of oxanes, an indene, an aromatic ketone and a monocarboxylic acid." +11953920,"Senegin II is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of an oleanane." +46878522,"3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate is the conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid." +126456536,"15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,11Z,13E)-15-HETE. It is a conjugate acid of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-)." +91826522,(R)-eberconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-eberconazole and nitric acid. It contains a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole nitrate. +59027833,"1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-) is a phosphatidylglycerol(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate hydroxy group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol." +122198247,"(4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid." +21576541,"Protobassic acid is a pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has a role as an antifungal agent and a metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from an oleanolic acid. It derives from a hydride of an oleanane." +86367,"Cyprodinil is a member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, a member of cyclopropanes and an anilinopyrimidine fungicide." +5460215,"7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid." +419865,"3-hydroxylysine is a hydroxy-amino acid that is lysine substituted by a hydroxy group at position 3. It is a hydroxy-amino acid, a lysine derivative and a non-proteinogenic alpha-amino acid." +10250876,"Ochrocarpin E is a furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol." +7903,1-nitropropane is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane. +72715770,"5-O-beta-D-mycaminosyl-20-oxotylonolide(1+) is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyl-20-oxotylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyl-20-oxotylonolide." +52947178,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid. +4161539,5-hydroxyfuran-2-carboxylic acid is a hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of furans and a hydroxy monocarboxylic acid. +16315,"Diallyl trisulfide is an organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity It has a role as an apoptosis inducer, an estrogen receptor antagonist, an antineoplastic agent, a vasodilator agent, an antioxidant, an anti-inflammatory agent, an insecticide, an antiprotozoal drug, a platelet aggregation inhibitor and an antilipemic drug." +91855260,Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-alpha-D-Galp is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-glucopyranosides. It is a trisaccharide and a beta-D-glucoside. +11638999,"Liphagal is a meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has a role as a metabolite and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a meroterpenoid, an organic heterotetracyclic compound, a polyphenol, an aldehyde and a cyclic ether." +3130,"N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol. It is a fatty amide, a secondary alcohol, a tertiary amino compound, a member of morpholines and a member of benzyl alcohols." +122198270,"Azanigerone B is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol." +25058083,"Jerantinine B is an indole alkaloid that is tabersonine substituted by a hydroxy group at potition 10, a methoxy group at position 11 and an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, an epoxide, a methyl ester and an organic heterohexacyclic compound. It derives from a tabersonine." +472,"4-(2-aminophenyl)-2,4-dioxobutanoic acid is a dioxo monocarboxylic acid, a beta-diketone, a substituted aniline, a 2-oxo monocarboxylic acid, a 4-oxo monocarboxylic acid and an aromatic ketone. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-(2-aminophenyl)-2,4-dioxobutanoate." +62662,"Iron(2+) sulfate heptahydrate is a hydrate that is the heptahydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous)." +65076,Cholesterol sulfate is a steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has a role as a human metabolite. It derives from a cholesterol. It is a conjugate acid of a cholesterol sulfate(1-). +139600835,"(2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid. The major species at pH 7.3. It is a conjugate base of a (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid." +135885206,"DY-776(1-) is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome." +771910,"1-(2,4-dichlorobenzoyl)-1H-1,2,3-benzotriazole is a member of the class of benzamides that is obtained by the formal condensation of 2,4-dichlorobenzoic acid and benzotriazole. It acts as an inhibitor for tubulin acetylation mediated by trichostatin A. It has a role as an inhibitor. It is a member of benzotriazoles, a member of benzamides and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid and a benzotriazole." +33937,"4-ethenyl-1,2-dimethylbenzene is a member of the class of styrenes that is 1,2-dimethylbenzene substituted by a vinyl group at position 4. It has a role as a plant metabolite and a volatile oil component." +53262329,"Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +15509893,"2,4-dibromophenyl 3,4-dibromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines." +136227919,"5'-AGIm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of adenosine, guanosine, inosine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.." +91666453,"(9S,10R)-dihydroxyoctadecanoate is a hydroxy fatty acid anion that is the conjugate base of (9S,10R)-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (9S,10R)-dihydroxyoctadecanoic acid." +8904,Decyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of decanol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a decan-1-ol. It is a conjugate acid of a decyl sulfate. +6430995,"Cis-11,14-eicosadienoic acid methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol. It has a role as an animal metabolite. It is a fatty acid methyl ester and a polyunsaturated fatty ester. It derives from an (11Z,14Z)-icosadienoic acid." +161229,"HMBOA beta-D-glucoside is a beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has a role as a mouse metabolite and a rat metabolite. It is a beta-D-glucoside, a benzoxazine, an aromatic ether and a monosaccharide derivative. It derives from a HBOA." +79362,Monooctyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of octanol. It has a role as a human xenobiotic metabolite. It derives from an octan-1-ol. +11954208,"2,4',7-trihydroxyisoflavanone is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a lactol." +160853,"N(2)-methylharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, an aromatic ether and a semisynthetic derivative. It derives from a harmine." +50899863,"(-)-sanguinolignan B is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles." +51221,"Versiconol acetate is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has a role as an Aspergillus metabolite. It is a polyphenol, an acetate ester and a tetrahydroxyanthraquinone. It is a conjugate acid of a versiconol acetate(1-)." +3086441,"1,2-tetracosanediol is a glycol that is tetracosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetracosane." +1038,"Hydron is the general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is a member of atomic nucleus, a monoatomic hydrogen, a monoatomic monocation and a monovalent inorganic cation." +134692079,S-methylglutathione zwitterion is a zwitterion resulting from the transfer of a proton for the carboxy group to the amino group of the L-gamma-glutamyl residue of S-methylglutathione. It is a conjugate acid of a S-methyl glutathione(1-). It is a tautomer of a S-methylglutathione. +118716598,Palmarumycin C8 is an organic molecular entity and a member of naphthalenes. It has a role as an antifungal agent and a fungal metabolite. +445375,Phosphonoacetohydroxamic acid is the hydroxamate of phosphonoacetic acid. It is a hydroxamic acid and an organic phosphonate. It derives from an acetic acid. +23615240,Aldehydo-D-arabinose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of an aldehydo-D-arabinose 5-phosphate. +44322431,"15-HETrE is a hydroxyeicosatrienoic acid that consists of 8Z,11Z,13E-icosatrienoic acid bearing an additional 15-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid." +4060,"Mephenytoin is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant." +132472376,"Gypsogenin(1-) is a monocarboxylic acid anion that is the conjugate base of gypsogenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a gypsogenin." +4189,"1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene." +92221,"(+)-camphene is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and S configuration at position 4. It is an enantiomer of a (-)-camphene." +5440,"Thiethylperazine is a member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines and a N-methylpiperazine. It derives from a perazine." +255271,"2,2-dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene." +90659843,Ethyl (11Z)-docosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-docosenoic acid with the hydroxy group of ethanol. It derives from a cetoleic acid. +160957,"Iron(3+) sulfide is a member of the class of iron(3+) sulfides that has formula Fe2S3. A black powder, it decomposes at room temperature to give iron(2+) chloride, hydrogen sulfide, and sulfur." +46179749,"Methyl spongoate is a steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester and a 3-oxo-Delta(1) steroid. It derives from a hydride of a 5alpha-cholestane." +5288743,"Alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc is an amino trisaccharide consisting of two D-mannose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. An intermediate glycan structure of glycosylated proteins It is a glucosamine oligosaccharide and an amino trisaccharide." +439591,Xanthoaphin is the product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73). It is an organic polycyclic compound and a hemiketal. It is a conjugate acid of a xanthoaphin(1-). +46931140,(KDO)4-lipid IVA(8-) is (KDO)4-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)4-lipid IVA. +5280682,"3',5-dihydroxy-3,4',7-trimethoxyflavone is a trimethoxyflavone that is quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has a role as a plant metabolite. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-)." +16755648,DTMP(-) is a thymidine 5'-monophosphate. It is a conjugate base of a dTMP. It is a conjugate acid of a dTMP(2-). +10061772,"Hydramacrophyllol B is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an isobenzofuranone, a gamma-lactone, a member of phenols and a secondary alcohol." +5283101,Prostaglandin F2alpha dimethylamine is a member of the class of prostaglandins Falpha that is the dimethylamine derivative of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a tertiary amine. It derives from a prostaglandin F2alpha and a dimethylamine. +123131565,L-pentahomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-pentahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a pentahomomethionine zwitterion. It is a tautomer of a L-pentahomomethionine. +23724710,"(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre. It is a conjugate acid of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid." +5280501,"3-nitroacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. It derives from an acrylic acid. It is a conjugate acid of a 3-nitroacrylate." +70678690,"Corticotropin-releasing hormone (ovine) is a corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has a role as a diagnostic agent. It is a corticotropin-releasing hormone and a peptidyl amide." +44560893,"(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3S- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol." +52924055,"1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:3/0:0 in which the acyl group at position 1 is specified as (8Z,11Z,14Z)-icosatrienoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:3/0:0. It derives from an all-cis-icosa-8,11,14-trienoic acid." +71464488,O-glutarylcarnitine is an O-acylcarnitine having glutaryl as the acyl substituent. It has a role as a metabolite. It derives from a glutaric acid. +71306333,"2-ethylacryloylcarnitine is an O-acylcarnitine compound having 2-ethylacryloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a tautomer of an O-tiglylcarnitine." +28806286,4-methoxy-3-indolylmethylamine(1+) is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has a role as an Arabidopsis thaliana metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-methoxy-3-indolylmethylamine. +11519741,"Aclidinium bromide is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium." +4828,"Pindolol is a member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has a role as a serotonergic antagonist, a beta-adrenergic antagonist, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of indoles and a secondary amine." +91828235,"Mauveine C is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional 4-methylphenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation." +151104,D-ribitol 5-phosphate is the 5-phospho derivative of D-ribitol. It derives from a ribitol. It is a conjugate acid of a D-ribitol 5-phosphate(2-). +51574,"Ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate is the ethyl ester of 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylic acid. It is a dichlorobenzene, an oxazolidinone, a dicarboximide and an ethyl ester." +25200454,"Deacetylipecoside(1+) is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a deacetylipecoside." +5352481,"Beta-ionone 5,6-epoxide is an apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6. It has a role as a metabolite. It is an apo carotenoid monoterpenoid and an epoxide. It derives from a beta-ionone." +24771796,"[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene." +11060947,"Bilirubin IIIalpha is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of exovinyl type only. It is a dicarboxylic acid and a member of biladienes." +15991545,(2S)-2-methyltetradecanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-). +85904019,26-methyloctacosan-1-ol is a very long-chain primary fatty alcohol that is octacosan-1-ol substituted by a methyl group at position 26. It derives from an octacosan-1-ol. +10106330,2-O-(alpha-D-glucopyranosyl)glycerol is a glucosylglycerol consisting of an alpha-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an osmolyte and a bacterial metabolite. It is a glucosylglycerol and an alpha-D-glucoside. +91826600,"8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid is an amino monosaccharide obtained by replacement of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid by an amino group. It is a carbohydrate acid derivative and an amino monosaccharide. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion." +53356307,"1-O-3,4-dimethoxy-5-hydroxyphenyl-(6-O-vanilloyl)-beta-D-glucopyranoside is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a dimethoxybenzene, a monosaccharide derivative and a member of phenols." +7016094,Ser-His is a dipeptide formed from L-serine and L-histidine residues. It has a role as a metabolite. It derives from a L-serine and a L-histidine. +11664897,"Kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a glycosyloxyflavone that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 via a glycosdic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a disaccharide derivative, a cinnamate ester and a glycosyloxyflavone. It derives from a trans-4-coumaric acid." +9549211,S-decanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid. It has a role as a mouse metabolite. It derives from a decanoic acid. It is a conjugate acid of a S-decanoyl-4'-phosphopantetheine(2-). +56677063,Dysolenticin F is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and an epoxide. +92136199,"L-cystine mono-2-naphthylamide is an L-cysteine derivative that is the amide obtained by formal condensation of one of the carboxy groups of L-cystine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, a dicarboxylic acid monoamide and an organic disulfide. It derives from a L-cystine." +53355341,"Ananolignan D is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a secondary alcohol, an acetate ester, a lignan, an organic heterotetracyclic compound and an oxacycle." +2520,"2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile." +5281988,"Gibberellin A5 is a C19-gibberellin initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the absence of the OH at C-2 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid." +52922066,N-arachidonoyl-L-leucine is an L-leucine derivative resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-leucinate. +122391270,"Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpAOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl and beta-D-glucuronosyl residues linked sequentially (1->4) and (1->3). It is a beta-D-glucoside and a trisaccharide derivative." +5460770,"Prolinate is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is a conjugate base of a proline." +10143739,Perfluorodecyl phosphate is a monoalkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. +25171488,"2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S)-2,4,6-trimethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +45266578,"3-oxoadipyl-CoA(5-) is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxoadipyl-CoA." +70698339,"Alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide." +118987346,S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-). +5275520,"Geranic acid is a polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has a role as a pheromone, an EC 1.14.18.1 (tyrosinase) inhibitor, a plant metabolite, an antifungal agent and a melanin synthesis inhibitor. It is a polyunsaturated fatty acid, a methyl-branched fatty acid, a monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a geranate." +542686,"1,3-oxathiane is an organosulfur heterocyclic compound and an oxacycle that is a cyclohexane in which the carbon atoms at position 1 and 3 are replaced by an oxygen and sulfur atom respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle." +91828228,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->3)-beta-DGlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-DGlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (2->6), (1->3), (1->3) and (1->4), to the galactose residue nearest to the reducing end is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is an amino heptasaccharide and a glucosamine oligosaccharide." +439960,"(R)-2-hydroxy-4-methylpentanoic acid is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid." +5470400,"Austocystin D is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an organic heteropentacyclic compound, an oxacycle, a cyclic ketone and a polyphenol." +5281026,(11S)-11-hydroperoxylinoleic acid is the 11-hydroperoxy derivative of linoleic acid having (S)-configuration. It derives from a linoleic acid. It is a conjugate acid of an (11S)-11-hydroperoxylinoleate. It is an enantiomer of an (11R)-11-hydroperoxylinoleic acid. +69,"2-hydroxy-6-oxo-2,4-heptadienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate." +1548953,Clomiphene is a tertiary amine. It has a role as an estrogen antagonist and an estrogen receptor modulator. It derives from a hydride of a stilbene. +12623,Trimethyltin is an organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups. It has a role as a neurotoxin. It derives from a hydride of a stannane. +86289651,1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine. +6951336,(R)-nipecotamide(1+) is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of a (R)-nipecotamide. +13878,"Deisopropylatrazine is a diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine." +71464481,O-succinylcarnitine is an O-acylcarnitine having succinyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hemisuccinate. It derives from a carnitine. +11957703,"N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide is a hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)." +19523,"5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid is a naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy and acetamido substituents at position 3, 4, and 5 respectively. The disodium salt is the biological stain 'azophloxine'. It is a member of azobenzenes, a naphthalenesulfonic acid, a member of naphthols and a member of acetamides. It is a conjugate acid of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate." +71486,"Dipivefrin hydrochloride is the hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as an adrenergic agonist, a sympathomimetic agent and an antiglaucoma drug. It contains a dipivefrin(1+)." +72193707,Trans-2-dodecenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid. It derives from a traumatic acid. It is a conjugate acid of a trans-2-dodecenedioyl-CoA(5-). +11990828,Bosutinib hydrate is a hydrate that is the monohydrate form of anhydrous bosutinib. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a bosutinib. +122391301,"N-oleoyl-L-glutaminate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-glutamine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-glutamine(1-). It is a conjugate base of a N-oleoyl-L-glutamine." +50993751,"Eutypoid D is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol." +25200383,"2,3-bisphosphonato-D-glycerate(5-) is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2,3-bisphospho-D-glyceric acid." +16743994,"1,5,6-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,4)-2-(3-methylbut-2-enyl)xanthone is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by hydroxy groups at positions 6, 10 and 11, geminal methyl groups at position 3 and a prenyl group at position 5. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol." +104745,Propionate is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid. +91846826,Alpha-L-Fucp-(1->3)-alpha-D-Galp is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose. +49787019,"8-demethyltetracenomycin C is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacterial metabolite. It is an enol ether, an enone, a triol, a polyphenol, a methyl ester, a tetracenomycin and a tertiary alpha-hydroxy ketone." +57758603,Rolapitant(1+) is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant. +12315316,"(R)-sarin is the (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an enantiomer of a (S)-sarin." +56850977,"2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid is a glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It has a role as a bacterial metabolite and a marine metabolite. It is a glycoside, a disaccharide derivative and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate." +31099,"Formetanate is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine." +1547926,(R)-imazapyr(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is a conjugate base of a (R)-imazapyr. It is an enantiomer of a (S)-imazapyr(1-). +56676699,"Chaetoviridin C is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol." +46173794,"Demethyllactenocin is a macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and beta-D-mycaminosyl residues attached to two of its hydroxy groups.. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a demethyllactenocin(1+)." +5282054,"Cerulenin is an epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. It has a role as an antifungal agent, an antiinfective agent, an antilipemic drug, an antimetabolite, a fatty acid synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid amide and an epoxide." +486623,"N-ethylharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine." +23256985,"(3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide is an epoxycarotenol that beta-cryptoxanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It derives from a beta-cryptoxanthin." +5283499,{1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}serine is a 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position. It derives from a glycerol. +10391691,"TMC-1A is a polyene antibiotic that is 2-amino-4,5-dihydroxycyclohex-2-en-1-one in which the hydrogen at position 4 is replaced by a by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E)-2,4-dimethyloct-2-enoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. TMC-1A is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a secondary alcohol, a tertiary alcohol, an enol, a cyclic ketone, a polyene antibiotic, an enone, an enamide and a secondary carboxamide." +54840,Atomoxetine hydrochloride is the hydrochloride salt of atomoxetine. It has a role as an antidepressant and an adrenergic uptake inhibitor. It contains an atomoxetine. +72193796,"(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA(4-)." +86289147,1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as oleoyl. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol. +72812,"4,7-diphenyl-1,10-phenanthroline is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a member of benzenes." +10887707,"Cyclosporin A metabolite M13 is a cyclosporin A derivative that is cyclosporin A in which the residue-9 N-methylleucine moiety has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups, while the residue-4 N-methylleucine moiety has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M21." +76123,Janus Green B chloride is an organic chloride salt. It has a role as a dye. It contains a Janus Green B cation. +5283587,N-tetracosanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is N-tetracosanoyl derivative of sphingosine. It derives from a sphingosine and a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylsphingosine 1-phosphate(2-). +5288529,Ferroheme a is a heme a and a ferroheme. It has a role as a mouse metabolite. It is a conjugate acid of a ferroheme a(2-). +71581126,Novobiocic acid(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is a conjugate base of a novobiocic acid. +86290085,N-hexanoyl-beta-D-galactosylsphinganine is a galactosylceramide that is beta-D-galactosylsphinganine in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. +5460372,"Gibberellin A44 is a C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has a role as a plant metabolite. It is a C20-gibberellin, a lactone and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A44(1-)." +25203066,"CDP-3,6-dideoxy-alpha-D-mannose(2-) is a CDP-3,6-dideoxy-D-mannose(2-) in which the anomeric centre of the sugar component has alpha-configuration; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-mannose." +5315477,Bis-(4-hydroxybenzyl)ether is an ether in which the oxygen atom is linked to two 4-hydroxybenzyl groups. It is isolated from the tubers of Gastrodia elata and acts as a platelet aggregation inhibitor. It has a role as a metabolite and a platelet aggregation inhibitor. It is an ether and a polyphenol. +16220188,"Pamapimod is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol." +11948925,4-phosphonato-L-aspartic acid(2-) is dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen. It is a conjugate base of a 4-phospho-L-aspartic acid. +25244665,DCTP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate (dCTP); major species at pH 7.3. It is a conjugate base of a dCTP(3-). +638793,"Gonadorelin is a ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It has a role as a gonadotropin releasing hormone agonist. It is an oligopeptide and a peptide hormone." +91972254,Ketomycolate type-2 (XII) is the conjugate base of ketomycolic acid type-2 (XII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. +10439877,"Dabigatran etexilate methanesulfonate is a methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an EC 3.4.21.5 (thrombin) inhibitor, an anticoagulant and a prodrug. It contains a dabigatran etexilate(1+)." +5167892,Tetraphenylstibonium is a polyatomic cation consisting of four phenyl groups attached to stibonium. It derives from a hydride of a stibonium. +13263,"Ametryn is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has a role as a herbicide and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine." +25102846,"Cabozantinib malate is a malate salt that is the mono-(S)-malate salt of cabozantinib. A multi-tyrosine kinase inhibitor, used for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and a prodrug. It contains a cabozantinib." +56833961,"Bruceolline N is an indole alkaloid that is 2,3-dihydro-1H-indole substituted by hydroxy group at position 3, a 2,3-dihydroxy-3-methylbutyl group at position 3, an oxo group at position 2 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a cyclic ketone, a tertiary alcohol and a secondary alcohol." +23674889,Phenobarbital sodium is a barbiturate that is the sodium salt of phenobarbital (barbituric acid substituted at C-5 by ethyl and phenyl groups). It is an organic sodium salt and a member of barbiturates. It contains a phenobarbital. +119207,"Testosterone sulfate is a steroid sulfate that is testosterone substituted by a sulfoxy group at position 17. It has a role as a human urinary metabolite. It is an androstanoid, a steroid sulfate and a 3-oxo-Delta(4) steroid." +7410,"Acetophenone is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic." +91826551,TDP-beta-L-rhamnose is a TDP-sugar having beta-L-rhamnose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a TDP-beta-L-rhamnose(2-). +46931141,Alpha-Kdo-(2->8)-alpha-7-O-Me-Kdo is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage. It has a role as an antigen. +77844,"3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes." +5748612,Glucoberteroin is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoberteroin(1-). +11667655,"(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). A natural isomer of protectin D1, one of the specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol." +7028,"Pseudoephedrine is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a pseudoephedrine(1+)." +349497,2-hydroxylaminobenzoic acid is an aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. It has a role as a bacterial metabolite. It is an aminobenzoic acid and a member of hydroxylamines. +70697814,"8,8a-epoxymorellic acid is an epoxide that is the 8,8a-epoxy derivative of morellic acid. Isolated from Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity.. It has a role as a metabolite, an anti-HIV-1 agent and an antineoplastic agent. It is a cyclic ketone, a dioxo monocarboxylic acid, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage, an epoxide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a morellic acid." +5327067,"Ro 320-1195 is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has a role as a protein kinase inhibitor. It is a benzoylpyrazole, an organofluorine compound, a primary amino compound and a member of propane-1,2-diols. It derives from a monofluorobenzene and a 4-benzoylpyrazole." +56927919,"Exendin-4 is a bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide. It has a role as a hypoglycemic agent, an incretin mimetic and a glucagon-like peptide-1 receptor agonist." +11574449,"(-)-rotiorin is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, an oxo group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and an enone." +136666725,"2,5-anhydro-3-O-(2-O-sulfo-alpha-L-idopyranuronosyl)-D-glucitol is a disaccharide derivative that is 2,5-anhydro-D-glucitol in which the hydroxy group at position 3 has been glycosylated by a 2-O-sulfo-alpha-L-idopyranosyl group. It is a disaccharide derivative, a carbohydrate acid derivative and an oligosaccharide sulfate. It derives from a 2-O-sulfo-alpha-L-idopyranuronic acid." +72715760,"16-hydroxyisopimar-7-en-19-oic acid is a diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an isopimarane." +23726765,1-O-(alpha-D-galactopyranosyl)-N-dodecanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a dodecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a dodecanoic acid. +21594136,"Mesembryanthemoidigenic acid is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane." +49787014,"Acalyphin is a member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a beta-D-glucoside, a tetrahydropyridine, an enol ether, a delta-lactam and an aliphatic nitrile." +440639,(R)-4-hydroxymandelic acid is a 4-hydroxymandelic acid that has R-configuration. It is a conjugate acid of a (R)-4-hydroxymandelate. It is an enantiomer of a (S)-4-hydroxymandelic acid. +439704,UDP-L-iduronic acid is a UDP-sugar in which the sugar component is L-iduronic acid. It is a member of iduronates and an UDP-sugar. It derives from a L-idopyranuronic acid. It is a conjugate acid of an UDP-L-iduronate(3-). +21582598,"Cardivin A is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a diol, a secondary alcohol, a cyclic ketone, a tertiary alcohol, an enoate ester and a germacranolide." +25244367,"5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is a conjugate base of a 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate." +12446853,2-(3-hydroxyphenyl)propionic acid is a 2-arylpropionic acid that is 2-phenylpropionic acid carrying a hydroxy substituent at position 3 on the benzene ring. It is a member of phenols and a 2-arylpropionic acid. It derives from a hydratropic acid. +752,Glyceric acid is a trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate acid of a glycerate. +5281401,"Geissospermine is a indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an indole alkaloid, an organic heterotetracyclic compound, an organic heteropentacyclic compound and a methyl ester. It derives from a hydride of a corynan." +3024829,"1,2-octacosanediol is a glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octacosane." +56927757,"3-oxo-5,6-dehydrosuberyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of a 3-oxo-5,6-dehydrosuberyl-CoA(5-)." +11978790,"BGT226 free base is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-arylpiperazine, a member of pyridines, an organofluorine compound and an aromatic ether. It is a conjugate base of a BGT226(1+)." +9543208,2-hydroxycyclohexane-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxycyclohexane-1-carboxylic acid. It derives from a cyclohexane-1-carbonyl-CoA and a 2-hydroxycyclohexanecarboxylic acid. +43834305,"Ketamine hydrochloride is the hydrochloride salt of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It contains a ketamine." +70789012,Halistanol sulfate F(3-) is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid F. It is a conjugate base of a halistanol sulfonic acid F. +91828257,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide." +14535566,"19-hydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a straight-chain saturated fatty acid, a secondary alcohol and a long-chain fatty acid. It is a conjugate acid of a 19-hydroxyicosanoate." +10090485,"LY-2157299 is a pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrrolopyrazole, a member of methylpyridines, an aromatic amide and a monocarboxylic acid amide." +20966,"Ochratoxin B is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as an Aspergillus metabolite, a Penicillium metabolite, a mycotoxin and a calcium channel blocker. It is a phenylalanine derivative, a N-acyl-L-phenylalanine and a member of isochromanes." +3036505,"Ospemifene is an organochlorine compound that is a selective estrogen receptor modulator; used for treatment of dyspareunia. It has a role as an estrogen receptor modulator, an antineoplastic agent and an anti-inflammatory agent. It is an organochlorine compound, an aromatic ether and a primary alcohol. It derives from a hydride of a stilbene." +71141,"Cefminox is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-groups located respectively at positions 3 and 7beta of the cephem nucleus. A broad-spectrum bactericide, it is especially effective against Gram-negative and anaerobic bacteria. It is a cephamycin and a member of tetrazoles." +439452,"6-O-phosphono-D-glucono-1,5-lactone is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucono-1,5-lactone. It is a conjugate acid of a 6-O-phosphonato-D-glucono-1,5-lactone(2-)." +44140551,Bepridil hydrochloride monohydrate is the hydrochloride monohydrate of bepridril. It is a hydrochloride and a hydrate. It derives from a bepridil. +11372525,"Clionastatin A is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 12 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is an androstanoid, a 7-oxo steroid, a 15-oxo steroid and a chlorinated steroid." +60164,"Adapalene is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It derives from a CD437." +9548723,(R)-3-[(R)-3-hydroxybutanoyloxy]butanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid It derives from a butyrate. It is a conjugate base of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid. +4254851,"Pyranine(3-) is a pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions. It has a role as a fluorochrome. It derives from a hydride of a pyrene." +72193750,"3-oxododecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxododecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxododecanedioyl-CoA." +439918,N-amidino-L-aspartic acid is an aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent. It is a L-aspartic acid derivative and a N-amidinoaspartic acid. It is a conjugate acid of a N-amidino-L-aspartate(1-) and a N-amidino-L-aspartate(2-). +45479690,6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide where 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-). +164974,"2-heptyl-4-quinolone is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2. It has a role as an antibacterial agent, an iron chelator, a signalling molecule and a metabolite. It is a tautomer of a 2-heptyl-4-hydroxyquinoline." +53262325,Methacrylyl-CoA(4-) is tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a methacrylyl-CoA. +86289498,3-deoxy-D-threo-hex-2-ulosarate(2-) is a hexaric acid anion obtained by deprotonation of the two carboxy groups of 3-deoxy-D-threo-hex-2-ulosaric acid; major species at pH 7.3. It is a conjugate base of a 3-deoxy-D-threo-hex-2-ulosaric acid. +6437066,"Salannin is a limonoid with insecticidal activity isolated from Azadirachta indica. It has a role as an insect growth regulator, an antifeedant and a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid." +101124564,"2beta-methylhopan-22-ol is a hopanoid that consists of hopan-22-ol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid, a tertiary alcohol and a pentacyclic triterpenoid. It derives from a hopan-22-ol." +467786,"12-methyl-5-dehydrohorminone is an abietane diterpenoid that is 5-dehydrohorminone in which the hydroxy group at position 12 is replaced by a methoxy group. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, a secondary alcohol and a member of p-quinones. It derives from a horminone." +161616,"Acetyl aleuritolic acid is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an acetate ester and a monocarboxylic acid. It derives from a friedelin." +11535143,Alpha-glucuronosylceramide is a glycosylceramide in which alpha-D-glucuronic acid is linked glycosidically to a 3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl moiety. Present in the cell walls of Sphingomonas bacteria. +5288382,"Geldanamycin is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has a role as an antiviral agent, an antineoplastic agent, an antimicrobial agent, a cysteine protease inhibitor and a Hsp90 inhibitor. It is an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones." +5460041,"3alpha,7alpha-dihydroxy-5beta-cholestan-26-al is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane." +3033690,"Zofenopril calcium is an organic calcium salt that is the hemicalcium salt of zofenopril. A prodrug for zofenoprilat. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and a vasodilator agent. It contains a zofenopril(1-)." +1774,"5,5-dimethyl-1-pyrroline N-oxide is a member of the class of 1-pyrroline nitrones (1-pyrroline N-oxides) resulting from the formal N-oxidation of 5,5-dimethyl-1-pyrroline. Used as a spin trap for the study of radicals formed by enzymatic acetaldehyde oxidation. It has a role as a neuroprotective agent and a spin trapping reagent." +16061259,"4,4'-diapolycopene is an acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule." +5641,Urethane is a carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has a role as a fungal metabolite and a mutagen. +6989,Thymol is a phenol that is a natural monoterpene derivative of cymene. It has a role as a volatile oil component. It is a member of phenols and a monoterpenoid. It derives from a hydride of a p-cymene. +6337619,"Silicon-31 atom is the radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2." +38103,"Cephradine is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen." +145864729,"Ustilaginoidin A(2-) is a phenolate anion that is the conjugate base of ustilaginoidin A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an ustilaginoidin A." +56927888,Lauramidopropyl betaine is an ammonium betaine in which the the ammonium nitrogen is substituted by two amino groups and a lauramidopropyl group. It is the major (>50%) component of cocamidopropyl betaine. It has a role as a surfactant. +135398616,DITP is a deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyinosine phosphate. It is a conjugate acid of a dITP(4-). +102571788,"12-HETE(1-) is an icosanoid anion that is the conjugate base of 12-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid." +46173324,5-guanidino-3-methyl-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. It contains a guanidino group. It derives from a valeric acid. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion. +53262382,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages. It is an amino hexasaccharide and a glucosamine oligosaccharide. +126843478,"Lithocholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a lithocholic acid 24-O-(beta-D-glucuronide)." +71581164,"(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA." +56927945,"9beta-pimara-7,15-dien-19-oate is a monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3 It is a conjugate base of a 9beta-pimara-7,15-dien-19-oic acid." +5281932,(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid is the 2-(methoxycarbonylmethyl) derivative of fumaric acid. It is a dicarboxylic acid and a methyl ester. It derives from a fumaric acid. It is a conjugate acid of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-). +131801238,"(S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-) is an anionic phospholipid that is the conjugate base of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-)." +46878526,D-glycero-D-manno-heptose 7-phosphate(2-) is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is an organophosphate oxoanion and an aldoheptose phosphate. It is a conjugate base of a D-glycero-D-manno-heptose 7-phosphate. +129011045,"Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of four N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a tetrasaccharide derivative and a methyl ester. It derives from an alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo." +5463350,Pinacyanol iodide is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a pinacyanol cation. +25202248,"2,3,6-trichloro-4-hydroxyphenolate is a phenolate anion that is 2,3,5-trichlorobenzene-1,4-diol in which the hydroxy group that is ortho- to two chlorines has undergone deprotonation. The major species at pH 7.3. It is a conjugate base of a 2,3,5-trichlorobenzene-1,4-diol." +11520518,"Beta-D-mannosyl C32-phosphomycoketide is a mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is a mannose phosphate and a beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate. It is a conjugate acid of a beta-D-mannosyl C32-phosphomycoketide(1-)." +92305,"(S)-verapamil is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is a conjugate base of a (S)-verapamil(1+). It is an enantiomer of a dexverapamil." +31645,"Pirimicarb is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It derives from a dimethylcarbamic acid." +5280442,"5,7-dihydroxy-4'-methoxyflavone is a monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has a role as an anticonvulsant and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin. It is a conjugate acid of a 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate." +70697757,"Rediocide F is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a benzoate ester, a diterpenoid, an epoxide, an ortho ester and a terpene lactone." +136131,"Tellurophene is a five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of tellurophenes." +71448924,"(11Z)-eicosenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-eicosenoic acid. It is a long-chain fatty acyl-CoA, a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-eicosenoyl-CoA(4-)." +4386,Fenamic acid is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is a secondary amino compound and an aminobenzoic acid. It derives from an anthranilic acid. +444679,"Ergosterol is a phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a fungal metabolite and a Saccharomyces cerevisiae metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols." +46906033,Coformycin(1+) is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of a coformycin. +25201123,"Isonocardicin C is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-homoserine. It is a tautomer of an isonocardicin C dizwitterion." +105113,Fumitremorgin B is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid. +5281810,"Tectoridin is a glycosyloxyisoflavone that is tectorigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a tectorigenin." +12619317,Ethyl 1-allylcyclopropanecarboxylate is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes. +119058143,"17-oxoresolvin D1(1-) is a polyunsaturated fatty acid that is the conjugate base of 17-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 17-oxoresolvin D1." +137333722,"Phaseolotoxin is a tripeptide resulting from the formal condensation of the carboxy group of N(5)-[amino(sulfoamino)phosphoryl]-L-ornithine with the N-terminal amino group of L-alanyl-L-arginine. A toxin produced by cultured Pseudomonas syringae, the causal agent of halo blight disease in bean plants. It has a role as a bacterial metabolite, an antineoplastic agent and an EC 2.1.3.3 (ornithine carbamoyltransferase) inhibitor. It is a tripeptide and a member of guanidines. It derives from a sulfamic acid." +53477675,"1-diphospho-1D-myo-inositol 3,4,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. It derives from a myo-inositol." +138911169,N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-) is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is a conjugate base of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. +91862364,Alpha-L-Fucp-(1->4)-[beta-D-Glcp-(1->3)]-D-Galp is a trisaccharide consisting of alpha-L-fucopyranose and beta-D-galactose residues joined by a (1->4) glycosidic bond in which the hydroxy group at position 3 of the galactopyranose ring has been converted into the corresponding beta-D-glucopyranosyl derivative. +5460776,L-prolinate is an optically active form of prolinate having L-configuration. It has a role as a human metabolite. It is a prolinate and a L-alpha-amino acid anion. It is a conjugate base of a L-proline. It is an enantiomer of a D-prolinate. +54671999,Cordysinin D is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a beta-carboline. +441143,"Actinorhodin is a member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has a role as a bacterial metabolite and an antimicrobial agent. It is a benzoisochromanequinone, a polyketide, a dicarboxylic acid, a polyphenol, a ring assembly and a member of p-quinones. It is a conjugate acid of an actinorhodin(3-)." +5320852,"Quercetin 3-O-beta-L-fucopyranoside is a quercetin O-glycoside that is quercetin attached to a beta-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-L-fucose." +46878591,"Melamine cyanurate is a crystalline complex formed from a 1:1 mixture of melamine and cyanuric (isocyanuric) acid, held together by an extensive two-dimensional network of hydrogen bonds between the two compounds. It contains a melamine and an isocyanuric acid." +5879763,"4-hydroxycordoin is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a member of chalcones, a polyphenol and an aromatic ether. It derives from a hydride of a trans-chalcone." +24766620,"Aspergillide C is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol." +66841,Beta-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source. +72551513,"(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-)." +135942119,7-methyl-GTP(3-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. It derives from a GTP(3-). It is a conjugate base of a 7-methyl-GTP. +119387,"Nitroflurbiprofen is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a vasodilator agent. It is an organofluorine compound, a member of biphenyls, a carboxylic ester and a nitrate ester. It derives from a flurbiprofen." +87435065,"(6E,8Z,11Z)-5-oxoicosatrienoic acid is a trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 5-oxo-ETrE(1-)." +83975,"Tetramethrin is a phthalimide insecticide, a member of maleimides and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid." +134160264,5-(methylthio)pentyldesulfoglucosinolate is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 5-(methylsulfanyl)pentyl. It has a role as an Arabidopsis thaliana metabolite. +86289409,Mutalomycin sodium salt is an organic sodium salt that is the monosodium salt of mutalomycin. It has a role as an antimicrobial agent and an ionophore. It contains a mutalomycin(1-). +40466882,"Zofenoprilat(1-) is a monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenoprilat." +19872,"2-ethyloctanedioic acid is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It derives from a suberic acid." +21122975,"6alpha-hydroxyestrone is a 6alpha-hydroxy steroid that is estrone substituted by an alpha-hydroxy group at position 6. It has a role as a human urinary metabolite. It is a 6alpha-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid and a secondary alcohol. It derives from an estrone." +90657952,(11Z)-hexadec-11-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-hexadec-11-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-hexadec-11-enoyl-CoA. +46931105,(R)-4-dehydropantoate is conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-4-dehydropantoic acid. +13489094,Alpha-maltopentaose is a maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. +5282419,"Bupivacaine hydrochloride hydrate is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a bupivacaine hydrochloride (anhydrous), a levobupivacaine hydrochloride hydrate and a dextrobupivacaine hydrochloride hydrate." +68374,"7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine." +440805,2-amino-5-oxohexanoic acid is a 5-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-amino-5-oxohexanoate. +122391236,"1,2-bis-[(9Z,11Z)-octadecadienoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as (9Z,11Z)-octadecadienoyl. It has a role as a mouse metabolite. It derives from an octadeca-9,11-dienoic acid." +54680304,"Ikarugamycin is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is isolated from Streptomyces as an antibiotic with antiprotozoal and cytotoxic activities. It has a role as an antimicrobial agent, an antiprotozoal drug, an antineoplastic agent, an apoptosis inducer and a bacterial metabolite. It is a lactam, an azamacrocycle, an enone, a polyketide and an organic heteropentacyclic compound." +26052,Sodium tungstate is an inorganic sodium salt having tungstate as the counterion. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has a role as a reagent. It contains a tungstate. +160270,Dracorubin is a proanthocyanidin isolated from Dracaena draco. It has a role as a plant metabolite. It is a proanthocyanidin and an aromatic ether. +71581048,"2-hydroxybehenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybehenoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxybehenoyl-CoA." +91860928,"Alpha-D-GlcpNS-(1->4)-alpha-L-IdopA2S-(1->4)-alpha-D-GlcpNS6S-(1->4)-L-IdopA 2S is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is an oligosaccharide sulfate and a member of sulfamic acids." +545,Arsenous acid is an arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom. It is a conjugate acid of an arsenite(1-). +71581100,(11Z)-3-oxoicosa-11-enoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxoicosa-11-enoyl-CoA. +5312483,"(6Z,9Z)-octadecadienoic acid is an octadecadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 6 and 9. It is a conjugate acid of a (6Z,9Z)-octadecadienoate." +129626613,Beta-D-galactosyl-(1->4)-beta-D-galactosyl-N-(pentacosanoyl)sphingosine is a digalactosylceramide consisting of an beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It derives from a beta-lactose and a pentacosanoic acid. +101402396,(R)-3-hydroxypentanoyl-CoA is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. It is a short-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (R)-3-hydroxypentanoic acid. It is a conjugate acid of a (R)-3-hydroxypentanoyl-CoA(4-). +6995175,Glycylsarcosine zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is a tautomer of a glycylsarcosine. +72193653,"Peonidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a peonidin." +122738,"Procyanidin B2 is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin." +135398575,GDP-alpha-D-mannuronate is a GDP-D-mannuronate in which the anomeric centre of the mannuronate fragment has alpha-configuration. It is a conjugate base of a GDP-alpha-D-mannuronic acid. +71768116,1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine. +160620,"Victoria blue 4R is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4R(1+)." +45266636,"Ditrans,polycis-decaprenyl diphosphate(3-) is an orpanophosphate oxoanion that is the trianion of ditrans,polycis-decaprenyl diphosphate. It is a conjugate base of a ditrans,polycis-decaprenyl diphosphate." +121232662,(2R)-23-oxotetracosan-2-yl alpha-L-ascaroside is a hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy ketone ascaroside and a methyl ketone. +91972224,(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid is a C76 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate. +101259434,"Bacteriohopanetetrol cyclitol ether is a hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has a role as a bacterial metabolite. It is a hopanoid and an amino cyclitol. It derives from a bacteriohopane-32,33,34,35-tetrol." +50909827,"Solavetivol is a spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer). It is a sesquiterpenoid, a secondary alcohol and a spiro compound." +22328018,3-hydroxy-3-phenylpropionate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid. It is a monocarboxylic acid anion and a member of benzyl alcohols. It is a conjugate base of a 3-hydroxy-3-phenylpropionic acid. +9548769,"Strychnidine is an indole alkaloid fundamental parent, a quinoline alkaloid fundamental parent, a quinoline alkaloid, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound." +12961637,Eosin b is an organic sodium salt which is the disodium salt of eosin b diphenol. It has a role as a fluorescent dye and a histological dye. It contains an eosin b(2-). +6101,Toluene-4-sulfonic acid is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a member of toluenes and an arenesulfonic acid. It is a conjugate acid of a toluene-4-sulfonate. +129626769,1-octadecanoyl-2-nonanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 27:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively. It derives from an octadecanoic acid and a nonanoic acid. +5360350,Barium chloride is the inorganic dichloride salt of barium. It has a role as a potassium channel blocker. It is an inorganic chloride and a barium salt. +9811513,"YM-47142 is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle." +11966197,"3-oxotetradecanoyl-CoA is a 3-oxo-fatty acyl-CoA. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a 3-oxotetradecanoic acid. It is a conjugate acid of a 3-oxotetradecanoyl-CoA(4-)." +90659785,Vibrioferrin(3-) is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of vibrioferrin. The major species at pH 7.3. It has a role as a marine metabolite and a siderophore. It is a conjugate base of a vibrioferrin. +91825663,(R)-3-hydroxytetradecanoate is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3R)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxytetradecanoic acid. It is an enantiomer of a (S)-3-hydroxytetradecanoate. +5960,"L-aspartic acid is the L-enantiomer of aspartic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is an aspartate family amino acid, a proteinogenic amino acid, an aspartic acid and a L-alpha-amino acid. It is a conjugate acid of a L-aspartate(1-). It is an enantiomer of a D-aspartic acid." +71581238,"(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-)." +56927815,"2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine is the arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety. It is an arenesulfonate oxoanion and a diamino-1,3,5-triazine. It is a conjugate base of a 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine." +45039657,"1-linoleoyl-2-oleoylglycerol is a 1,2-diglyceride where linoleoyl and oleoyl are the two acyl groups. It derives from a linoleic acid and an oleic acid." +40467697,Methyl nogalonate(1-) is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group at position 5 of methyl nogalonate. The major species at pH 7.3. It is a conjugate base of a methyl nogalonate. +6441476,"2-hexacosenoic acid is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid." +54758622,"3-hydroxy-2,4-dioxopentyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-hydroxy-2,4-pentanedione 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-2,4-dioxopentyl phosphate." +86289638,"UDP-alpha-D-glucosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-alpha-D-glucosamine." +5281117,"Laetisaric acid is a C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a linoleic acid." +25245410,D-tagatofuranose 6-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-tagatofuranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 6-phosphate. +3037136,"Dihydroergotamine tartrate is the L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine." +25053152,"Cladoniamide D is an organic heteropentacyclic compound that is cladoniamide E in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide." +25203594,"(2R*,6S*)-2,6-diamino-3xi-hydroxyheptanedioic acid is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. It is an amino dicarboxylic acid, a 3-hydroxy carboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a meso-2,6-diaminopimelic acid." +168365,"Hydrazinide is a nitrogen hydride. It is a conjugate base of a hydrazine. It is a conjugate acid of a hydrazine-1,2-diide and a hydrazine-1,1-diide." +5735,"Zopiclone is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a monochloropyridine." +4707,"PD158780 is a pyridopyrimidine that is pyrido[3,4-d]pyrimidine-4,6-diamine in which the amino groups at positions 4 and 6 are substituted by a m-bromophenyl group and a methyl group, respectively. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a secondary amino compound, a member of bromobenzenes, a diamine and an aromatic amine." +177605,Hydrogenphosphite is a divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. It is a phosphite ion and a divalent inorganic anion. It is a conjugate base of a dihydrogenphosphite. It is a conjugate acid of a phosphite(3-). +45480627,Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap is a branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown. +25203620,Gibberellin A53(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A53. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A53. +4021,"Edaravone is a pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant." +53297342,Gamma-glutamyl-beta-cyanoalanine is a dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has a role as a plant metabolite and a mouse metabolite. It derives from a L-glutamine and a 3-cyano-L-alanine. +181296,"(4R)-ipsdienol is a meroterpenoid that is (4R)-octa-2,7-dien-4-ol substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as an animal metabolite. It is a meroterpenoid, a secondary alcohol and an olefinic compound." +439353,Beta-D-galactose is a D-galactopyranose having beta-configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-galactose. +102004064,8-amino-8-demethylriboflavin 5'-phosphate is a flavin mononucleotide that is 8-amino-8-demethylriboflavin in which the hydroxy hydrogen at position 5' of the ribitol fragment has been replaced by a phosphono group. It is a flavin mononucleotide and a ribitol phosphate. It derives from an 8-amino-8-demethylriboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin 5'-phosphate(3-). +51351792,Cis-tetradec-3-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a cis-3-enoyl-CoA(4-). It is a conjugate base of a cis-tetradec-3-enoyl-CoA. +86583489,"2-carboxylauroyl-CoA(5-) is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxylauroyl-CoA." +659763,"2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)quinazoline is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is a member of quinazolines, a member of pyrrolidines and a member of pyridines." +11252069,4-methylpent-3-en-1-yl acetate is an acetate ester resulting from the formal condensation of the hydroxy group of 4-methylpent-3-en-1-ol with acetic acid. It is an acetate ester and an olefinic compound. It derives from a 4-methylpent-3-en-1-ol. +3016215,N-dodecanoyltaurine is a fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-). +9940583,QSY7 succinimidyl ester(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion. +70678598,"Man-beta1-2-Ins-1-P-Cer(d18:0/24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(1-)." +6971285,"N(alpha),N(alpha)-dimethyl-L-histidine zwitterion is an amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine." +11876106,N-acetyl-alpha-neuraminate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-alpha-neuraminic acid. +5560,"Trichlormethiazide is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide antibiotic." +260552,"Impatienol is a hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an antipruritic drug, a metabolite and a cyclooxygenase 2 inhibitor. It is a conjugate acid of an impatienol(2-)." +71296186,Kunzeaol is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol. +4201,"Minoxidil is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrimidine N-oxide, a member of piperidines and an aminopyrimidine." +5281659,Norswertianolin is a beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite. It is a member of xanthones and a beta-D-glucoside. It derives from a bellidin. +6723,"4-pyridoxic acid is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a human metabolite and a mouse metabolite. It is a member of methylpyridines, a hydroxymethylpyridine, a monohydroxypyridine and a vitamin B6. It derives from an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate." +119058193,"(12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid." +44229096,UDP-D-galactose(2-) is a nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-galactose. +24823,"Ozone is an elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112℃) that has a characteristic, pleasant odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. It has a role as a member of greenhouse gas, a disinfectant, a tracer, an electrophilic reagent, a mutagen, an oxidising agent and an antiseptic drug. It is a member of reactive oxygen species, an elemental molecule, a triatomic oxygen and a gas molecular entity." +5280608,"3-chloro-cis,cis-muconic acid is a 3-chloromuconic acid that is cis,cis-muconic acid substituted by a chloro substituent at position 3. It derives from a cis,cis-muconic acid. It is a conjugate acid of a 3-chloro-cis,cis-muconate(2-)." +101939321,13(S)-HETE is a 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HETE(1-). +552083,"2-(6-heptynyl)-1,3-dioxolane is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane." +11248518,"Methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group the primary amino group and by a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester and a non-proteinogenic amino acid derivative. It contains a tert-butoxycarbonyl group." +54740358,4-hydroxy-3-all-trans-hexaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-hexaprenyl-4-hydroxybenzoic acid. +6398764,"Tenofovir disoproxil fumarate is a fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It contains a tenofovir disoproxil." +56927920,"(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+) is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol." +5281220,"Aureusidin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively. It has a role as a plant metabolite. It derives from an aurone. It is a conjugate acid of an aureusidin-6-olate." +53262821,"Pterolinus D is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol." +443148,"SN-38 carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of SN-38 carboxylic acid, obtained from the deprotonation of the carboxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a SN-38 carboxylic acid." +86289108,"(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA." +19255,Dotriacontanoic acid is a straight-chain saturated fatty acid that is dotriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dotriacontanoate. +49852407,2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is an amino disaccharide and an oligosaccharide sulfate. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose. +49791946,Kanamycin A 3'-phosphate(2+) is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of a kanamycin A 3'-phosphate. +82400,"Alpha-D-glucose 1,6-bisphosphate is a D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1,6-bisphosphate(4-)." +91972301,(2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid. +31161,"Pedalitin is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone." +91825605,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)." +86289788,Oscr#28 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of an oscr#28(1-). +2227,"1,4-diguanidinobutane is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane." +10291003,"Euchrenone-a7 is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones." +5287651,ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-) is a organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It derives from an ADP(3-). It is a conjugate base of an ADP-5-ethyl-4-methylthiazole-2-carboxylic acid. +9543032,Anthraniloyl-CoA is a member of the class of benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and an anthranilic acid. It is a conjugate acid of an anthraniloyl-CoA(4-). +51351736,Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino hexasaccharide and a glucosamine oligosaccharide. +9858135,"Leu-Val-Ser is a tripeptide composed of L-leucine, L-valine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-serine." +24820763,Deoxycholoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. It derives from a coenzyme A and a deoxycholic acid. It is a conjugate acid of a deoxycholoyl-CoA(4-). +137553772,"(S)-norreticuline(1+) is a secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of a (S)-norreticuline." +445063,N-acetyl-beta-neuraminic acid is n-Acetylneuraminic acid with beta configuration at the anomeric centre. It has a role as an epitope. It derives from a beta-neuraminic acid. It is a conjugate acid of a N-acetyl-beta-neuraminate. +10373012,"1-heptadecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and a heptadecanoic acid." +88703,"2-hydroxy-2-methylpropanal is a hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a member of propanals, a hydroxyaldehyde and a tertiary alcohol. It derives from an isobutyraldehyde. It derives from a hydride of an isobutane." +45266616,Vinylacetyl-CoA(4-) is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a vinylacetyl-CoA. +10905721,"(2S)-5,7-dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, a member of benzodioxoles, a dimethoxyflavanone and a secondary alcohol." +17553,"(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as an antigen. It is an organoiodine compound, a member of 2-nitrophenols and a member of phenylacetic acids. It is a conjugate acid of a (4-hydroxy-5-iodo-3-nitrophenyl)acetate." +150901,"Pregn-5-ene-3,20-dione is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(5)-steroid. It derives from a hydride of a pregnane." +5460615,Peroxyphosphate is a trivalent inorganic anion obtained by removal of all three protons from peroxyphosphoric acid. It is a phosphorus oxoanion and a trivalent inorganic anion. +16082055,"Bidenlignaside B is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a beta-D-glucoside, an aromatic ether, a neolignan, a polyphenol, a diol and a secondary alcohol." +25203035,1D-myo-inositol 6-phosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 6-phosphate. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 6-phosphate. +11466145,"Chaetoglobosin T is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +3111,"Metamizole is a pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an amino sulfonic acid. It derives from an antipyrine. It is a conjugate acid of a metamizole(1-)." +467498,"Sandwicensin is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 3, a methoxy group at position 9 and a prenyl group at position 10. Isolated from Erythrina glauca and Erythrina stricta, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of pterocarpans, a member of phenols and an aromatic ether." +22169183,Isooctyl laurate is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. It derives from a 6-methylheptan-1-ol. +52952429,"2alpha,3beta-dihydroxyolean-13(18)-en-28-oic acid is a pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane." +11988272,"Dihydrophaseic acid is an apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. It has a role as a metabolite. It is a 6-hydroxy monocarboxylic acid, a cyclic ether, a tertiary alcohol, a secondary alcohol, an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid." +5312377,5-dodecenoic acid is a dodecenoic acid having its double bond in the 5-position. It has a role as a human metabolite. It is a conjugate acid of a 5-dodecenoate. +7098632,L-serine O-sulfate(1-) is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is a conjugate base of a L-serine O-sulfate. +440847,N(2)-succinyl-L-glutamic acid is a N-acyl-L-glutamic acid and a tricarboxylic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N-(3-carboxylatopropanoyl)-L-glutamate(3-). +132430,(+)-halomon is halomon is a polyhalogenated monoterpene first isolated from the marine red algae Portieria hornemannii. It is an organochlorine compound and an organobromine compound. +52921613,"Beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has a role as an epitope. It is a galactosamine oligosaccharide, an amino tetrasaccharide, a glucosamine oligosaccharide and a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc." +6013,"Testosterone is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid and a 3-oxo-Delta(4) steroid." +70678770,"Decatromicin B is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is an organochlorine compound, a gamma-lactone, an amide, a carbohydrate-containing antibiotic, a macrocycle, a monocarboxylic acid, an oxaspiro compound, an enol, a trideoxyhexose derivative and a member of pyrroles." +23831,"2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is a HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 ℃. It is a HEPES and an organosulfonic acid. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate." +75502,"Icosanedioic acid is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has a role as a metabolite. It is a conjugate acid of an icosanedioic acid anion. It derives from a hydride of an icosane." +126843442,"2-trans-abscisic acid D-glucosyl ester is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is an enoate ester, an O-acyl carbohydrate and a glucoside. It derives from a 2-trans-abscisic acid and a D-glucopyranose." +9548606,5-dehydro-4-deoxy-D-glucuronate is the anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate base of a 5-dehydro-4-deoxy-D-glucuronic acid. +70679128,"(S)-dihydrocamalexate is a monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-dihydrocamalexic acid. It is an enantiomer of a (R)-dihydrocamalexate." +50900598,"(-)-(5R,10S)-12-hydroxy-7-oxo-20-norabieta-8,11,13-triene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid." +23615358,Keto-D-tagatose 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-D-tagatose 6-phosphate. It is an enantiomer of a keto-L-tagatose 6-phosphate(2-). +42631473,"Pisonin E is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an organic heterotricyclic compound and a member of phenols." +16219477,Sodium 4-hydroxybenzoate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion. It has a role as an algal metabolite and a plant metabolite. It contains a 4-hydroxybenzoate. +5460790,"L-serinium is a serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. It is a conjugate acid of a L-serine. It is an enantiomer of a D-serinium." +46931139,(KDO)4-lipid IVA is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)4-lipid IVA(8-). +6995172,D-homoserine zwitterion is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3. It is a tautomer of a D-homoserine. +11953895,Sodium nitroprusside dihydrate is a hydrate that is the dihydrate form of sodium nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a sodium nitroprusside. +24211,"Usnic acid is a member of the class of dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b. It has a role as an antifungal agent, a lichen metabolite and an acaricide. It is a member of dibenzofurans, a methyl ketone and a polyphenol." +86289153,"1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)." +33558,Azide anion is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a hydrogen azide. +20849076,"Citrullinate is an alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group. It is a conjugate base of a citrulline." +12310831,"Cis-5-caffeoyl-quinic acid is this compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. It is a quinic acid, a cinnamate ester, a member of styrenes, a member of catechols, a member of cyclohexanols, a tertiary alcohol and a polyol." +146170814,Fluorocyclopentenylcytosine 5'-monophosphate(2-) is a fluorocyclopentenylcytosine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. +71668296,1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is a conjugate acid of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). +91825638,O-3-methylglutaryl-L-carnitine is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent It is an O-3-methylglutarylcarnitine and an O-acyl-L-carnitine. +16681402,"Ardimerin digallate is a C-glycosyl compound isolated from the whole plants of Ardisia japonica. It is a dimeric lactone that exhibits inhibitory activity against HIV-1 RNAse H. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a C-glycosyl compound, a lactone, an aromatic ether and a gallate ester." +145944414,"Julichrome Q6-6 is a member of the class of bianthracenes resulting from the 7,7'-oxidative dimerisation of julichrome Q6. The major species at pH 7.3 It is a member of bianthracenes, an acetate ester, a cyclic ketone, a polyketide and a tertiary alcohol. It derives from a julichrome Q6. It is a conjugate acid of a julichrome Q6-6(1-)." +78435478,Hydroxychloroquine(2+) is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a hydroxychloroquine. +72429,"Leupeptin is a tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequence. It has a role as a serine protease inhibitor, a bacterial metabolite, a cathepsin B inhibitor, a calpain inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a tripeptide and an aldehyde." +46863938,(S)-3-hydroxypentanoate is a 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a (S)-3-hydroxypentanoic acid. It is an enantiomer of a (R)-3-hydroxypentanoate. +91530202,"6,7-dichloro-L-tryptophan is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogens at positions 6 and 7 on the indole ring have been replaced by chlorines. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an organochlorine compound. It is a tautomer of a 6,7-dichloro-L-tryptophan zwitterion." +86289363,2'-hydroxydaidzein(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein. +51041528,"Combretic acid B is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane." +72551499,"(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-)." +135269,"Valerylsalicylic acid is a valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has a role as a cyclooxygenase 1 inhibitor. It is a member of benzoic acids, a valerate ester and a member of salicylates. It derives from a salicylic acid." +86290010,"1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate." +5280760,"3-hexaprenyl-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4,5-dihydroxybenzoate." +439401,4-methylene-L-glutamine is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is a tautomer of a 4-methylene-L-glutamine zwitterion. +90657999,1-methylthio-D-xylulose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of 1-methylthio-D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major microspecies at pH 7.3 It is an organophosphate oxoanion and a methyl sulfide. It derives from a D-xylulose 5-phosphate(2-). +6125,Sodium oxalate is an organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio. It has a role as a poison and a reducing agent. It is an oxalate salt and an organic sodium salt. It contains an oxalate(2-). +6957965,"Diltiazem(1+) is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3. It has a role as a histamine agonist, a calcium channel blocker and a vasodilator agent. It is a conjugate acid of a diltiazem. It is an enantiomer of an ent-diltiazem(1+)." +66679288,Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol. +10677768,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +25789733,Dihomolinoleate is an octadecadienoate that is the conjugate base of dihomolinoleic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a dihomolinoleic acid. +124202361,"Alpha-bradyrhizose is a heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7. It is a heptol, an organic heterobicyclic compound and a lactol." +164550,Oxaloacetate(2-) is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of an oxaloacetic acid. +92136161,"4-nitrophenyl 6-O-phosphono-beta-D-galactoside is a galactose phosphate that is 4-nitrophenyl beta-D-galactoside substituted at position 6 by a monophosphate group. It has a role as a chromogenic compound. It is a beta-D-galactoside, a galactose phosphate and a C-nitro compound. It derives from a 4-nitrophenol and a beta-D-galactose 6-phosphate." +115358,"N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine is an aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group. It is a member of (trifluoromethyl)benzenes, an aminoquinoline, an aromatic ether, a primary amino compound and a secondary amino compound." +38350906,"12-hydroxyjasmonate is a 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a jasmonate(1-). It is a conjugate base of a 12-hydroxyjasmonic acid." +3014565,"10-methyldodecanoic acid is a methyl-branched fatty acid that is dodecanoic acid (lauric acid) substituted by a methyl group at position 10. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid." +78168,5-hydroxymethyluracil is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It derives from a uracil. +5280929,"Precorrin-3B is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of a precorrin-3B(7-) and a precorrin-3B(6-)." +11962742,"N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has R configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor." +54683265,"Pyridoxatin is a member of the class of dihydroxypyridines that is 1,4-dihydroxypyridin-2-one carrying an additional 6-ethenyl-2,4-dimethylcyclohexyl substituent at position 3. Pyridoxatin is a MMP-2 (Gelatinase A) inhibitor with antibiotic and anticancer properties. Also indicated to be a lipid peroxidation and DNA synthesis inhibitor as well as a free radical scavenger. It has a role as a fungal metabolite, an antimicrobial agent, an antineoplastic agent, a DNA synthesis inhibitor, a radical scavenger and an EC 3.4.24.24 (gelatinase A) inhibitor. It is a pyridone, a dihydroxypyridine and an olefinic compound." +441441,"L-alpha-amino-gamma-oxalylaminobutyric acid is a monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid. It has a role as a metabolite. It is an alpha,omega-dicarboxylic acid and a monocarboxylic acid amide. It derives from a L-2,4-diaminobutyric acid and an oxalic acid." +52952011,"20,21,22,23-tetrahydro-23-oxoazadirone is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It derives from an azadirone." +6175,"Cytidine is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine." +663,"Dihydrolipoamide is a dithiol and a monocarboxylic acid amide. It has a role as a human metabolite, a cofactor, a Saccharomyces cerevisiae metabolite and a mouse metabolite." +6306,"L-isoleucine is the L-enantiomer of isoleucine. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an isoleucine and a L-alpha-amino acid. It is a conjugate base of a L-isoleucinium. It is a conjugate acid of a L-isoleucinate. It is an enantiomer of a D-isoleucine. It is a tautomer of a L-isoleucine zwitterion." +5282105,"Arachidonoyl dopamine is a fatty amide, a member of catechols and a secondary carboxamide. It derives from a dopamine and an arachidonic acid." +957,Octan-1-ol is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol. +91972229,(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid. +122391322,"N(5)-anhydromevalonyl-N(5)-hydroxy-L-ornithine is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is a homoallylic alcohol, a L-ornithine derivative, a non-proteinogenic alpha-amino acid and a hydroxamic acid." +10171321,"Acibenzolar is a benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its S-methyl thioester) as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical." +12313091,"(S)-nandinine is a berberine alkaloid that is 5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline carrying hydroxy and methoxy substituents at positions 9 and 10 respectively. It has a role as an anti-obesity agent and a plant metabolite. It is an organic heteropentacyclic compound, a berberine alkaloid, an aromatic ether, a member of phenols and a tertiary amino compound." +6971012,D-proline zwitterion is a D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-proline. +14566,Methyl hippurate is a glycine derivative that is the methyl ester of hippuric acid. It has a role as a metabolite. It is a glycine derivative and a methyl ester. It derives from a N-benzoylglycine. +3401,"Flutrimazole is an imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes and an imidazole antifungal drug." +5281118,"Alpha-licanic acid is a trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. It is a 4-oxo monocarboxylic acid, an oxo fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It derives from a (9Z,11E,13E)-octadeca-9,11,13-trienoic acid." +11626560,"Crizotinib is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an enantiomer of an ent-crizotinib." +7020346,"Gly-Gly-Ile is a tripeptide composed of glycine, glycine and L-isoleucine residues joined in sequence. It has a role as a metabolite. It is a tautomer of a Gly-Gly-Ile zwitterion." +105020,"Benzo[a]pyrene-7,8-dione is an o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has a role as a xenobiotic metabolite and a genotoxin. It is a member of pyrenes and a member of orthoquinones. It derives from a benzo[a]pyrene-cis-7,8-dihydrodiol. It derives from a hydride of a benzo[a]pyrene." +4369556,3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate is a ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-). +511,Thiamine(1+) triphosphate is a thiamine phosphate having an O-triphosphate moiety. It has a role as a mouse metabolite. It is a conjugate acid of a thiamine(1+) triphosphate(1-) and a thiamine(1+) triphosphate(4-). +124079386,"Beta-D-galactosyl-(1<->1')-N-docosanoyl-(4E,14Z)-sphingadienine is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine." +83697,"(S)-2-hydroxy-4-methylpentanoic acid is the (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites. It is a 2-hydroxy-4-methylvaleric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxy-4-methylpentanoic acid." +9806019,"Arasertaconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole nitrate." +467497,"3-O-methylcalopocarpin is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, a methoxy group at position 3 and a prenyl group at position 2. Isolated from Erythrina glauca and Erythrina burttii, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan." +16222096,"Cobimetinib is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene and an organoiodine compound. It is a conjugate base of a cobimetinib(1+)." +50907655,"Fumimycin is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an EC 3.5.1.88 (peptide deformylase) inhibitor and an Aspergillus metabolite. It is a member of 1-benzofurans, a gamma-lactone, a polyphenol, a monocarboxylic acid and a dicarboxylic acid monoamide." +135409471,"Sapropterin dihydrochloride is the dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase. It has a role as a diagnostic agent and a coenzyme. It contains a sapropterin." +476859,"(-)-(8R,8'S)-3,3',4-trimethoxy-4'-hydroxylignan is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols." +53355682,"Ajubractin E is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +70697834,"Yuccalan is a spirostanyl glycoside that is (3beta,5alpha,6alpha,25S)-spirostan-3,6,27-triol attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from Yucca smalliana, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, a 6alpha-hydroxy steroid, a 27-hydroxy steroid, an oxaspiro compound and an organic heterohexacyclic compound. It derives from a hydride of a (25S)-5alpha-spirostan." +91666403,N-octadecanoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as octadecanoyl (stearoyl). It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-). +53262296,Metoclopramide(2+) is an ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide. It is a conjugate acid of a metoclopramide(1+). +44629461,Tetrasulfocyanine(3-) is an organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid. It is a conjugate base of a tetrasulfocyanine acid. +72199465,Validoxylamine A 7'-phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. It is a conjugate base of a validoxylamine A 7'-phosphate. +6927055,(R)-nefopam(1+) is an organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+). +13059873,"Thiocyclam hydrochloride is a hydrochloride salt resulting from the formal reaction of equimolar amounts of thiocyclam and hydrogen chloride. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It contains a thiocyclam(1+)." +25201116,"(1'S,5'R)-5'-hydroxyaverantin is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has a role as a fungal metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone." +165114,5'-deoxy-5'-(methylsulfinyl)adenosine is a member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has a role as a Camellia sinensis metabolite and a human urinary metabolite. It is a member of adenosines and a sulfoxide. +91972276,"Methoxymycolate type-1 (VII) is the conjugate base of methoxymycolic acid type-1 (VII). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain." +25200892,Sophoraflavanone B(1-) is conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a sophoraflavanone B. +181811,"Volkenin is a cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is a beta-D-glucoside, a cyanogenic glycoside, a monosaccharide derivative and an aliphatic nitrile." +52921893,"18(S)-HEPE is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has a role as an anti-inflammatory agent, a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 18(S)-HEPE(1-). It is an enantiomer of a 18(R)-HEPE." +94199,"3beta-hydroxy-16alpha,17alpha-epoxypregnenolone is an epoxy steroid that is pregnenolone which has an epoxy group whose oxygen is attached to the 16alpha and 17alpha-positions. It is a sterol, a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and an epoxy steroid." +52937173,"Inumakal is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a formyl group at position 16. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and an aldehyde." +132282537,"(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid." +442663,"Velloquercetin is an extended flavonoid that consists of quercetin substituted by a 2-isopropenyldihydrofuran ring across positions 6 and 7. It has a role as a plant metabolite and a metabolite. It is a tetrahydroxyflavone, a member of flavonols, an extended flavonoid and a furochromene. It derives from a quercetin." +46173319,(R)-3-hydroxyoctanoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyoctanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctanoyl-CoA. +129626684,"11(S)-HETE(1-) is an 11-HETE(1-) that is the conjugate base of 11(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(S)-HETE. It is an enantiomer of an 11(R)-HETE(1-)." +86583427,"12-methyloctadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 12-methyloctadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoyl-CoA(4-)." +71627174,"N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has a role as a neoglycolipid probe. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine." +2724054,"Oil red O is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol." +91825713,Panobinostat(1+) is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a panobinostat. +14159819,"5-hydroxy-2-(1'-hydroxyethyl)naphtho[2,3-b]furan-4,9-dione is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5 and a 1-hydroxyethyl group at position 2 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Tabebuia avellanedae, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones." +70678779,"Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide comprising 4 fucose, 2 galactose, 4 N-acetyl glucosamine and 3 mannose residues arranged as two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man brached chains linked (1->3) and (1->6)to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc trisaccaride chain. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide." +25203805,"3-hydroxy-16-methoxy-2,3-dihydrotabersoninium is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-16-methoxy-2,3-dihydrotabersonine." +3776755,Adamantan-1-aminium is an ammonium ion derivative and a member of adamantanes. It is a conjugate acid of an amantadine. It derives from a hydride of an adamantane. +185465,"Barringtogenol C is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a pentol and a sapogenin. It derives from a hydride of an oleanane." +440920,"Gamma-glutamyl-beta-aminopropiononitrile is a nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group. It has a role as a mouse metabolite. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative, an aliphatic nitrile and a secondary carboxamide. It derives from a beta-aminopropionitrile." +5282818,"(8E,10E,12Z)-octadecatrienoic acid is a conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8E,10E,12Z-geoisomer) It has a role as a plant metabolite. It is an omega-6 fatty acid and a conjugated linolenic acid." +25243996,"3-oxooctadecanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooctadecanoyl-CoA." +11966143,2-furoyl-CoA is an acyl-CoA having 2-furoyl as the S-acyl group. It derives from a coenzyme A and a 2-furoic acid. It is a conjugate acid of a 2-furoyl-CoA(4-). +86289526,"Scutellarein(1-) is a flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a scutellarein." +71581083,8-desmethylnovobiocic acid(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of 8-desmethylnovobiocic acid. It is a conjugate base of an 8-desmethylnovobiocic acid. +15942881,2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-). +86289826,"Bhas#34 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#34 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#34 and a (3R,18R)-3,18-dihydroxynonadecanoic acid. It is a conjugate acid of a bhas#34(1-)." +20849399,"7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid." +56600473,"7-demethoxyegonol oleate is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran." +5284271,"7alpha,12alpha-dihydroxy-5beta-cholestan-3-one is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane." +11954130,"3-hydroxy-2,8-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by chloro groups at positions 2 and 8 and a hydroxy group at position 3. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran." +6971306,(2R)-glufosinate zwitterion is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of a (2R)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2R)-glufosinate. +133534,"Castasterone is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator." +46878523,2-imino-3-(7-chloroindol-3-yl)propionate(1-) is the conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propionate arising from deprotonation of the iminio function. It is a conjugate base of a 2-iminio-3-(7-chloroindol-3-yl)propionate. +29574,"4-amino-2,6-dinitrotoluene is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has a role as an explosive, a fungal xenobiotic metabolite and a marine metabolite." +115012,"Soyasapogenol B is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It derives from a hydride of an oleanane." +71668283,"1-palmitoyl-2-arachidonoyl-sn-glycero3-phosphoserine(1-) is a phosphatidylserine 36:4 that is the conjugate base of 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic." +53239753,Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-D-glucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. +91826597,(7R)-6-deoxy-D-manno-oct-7-ulosuronate is a carbohydrate acid anion obtained by deprotonation of the carboxy group of (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid. +10037656,"(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a xenobiotic metabolite, a human metabolite and a drug metabolite. It is a monocarboxylic acid and a member of cyclopentanols. It derives from a propionic acid and a loxoprofen." +185958,Vicenin-3 is a C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has a role as a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an isovitexin. +4523333,Phenoxyacetate is a monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenoxyacetic acid. +31275,"1,4-dioxane is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane." +126456540,"(5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid." +23662273,"Sodium glyoxylate is an organic sodium salt that is the monosodium salt of glyoxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It contains a glyoxylate." +50993749,Eutypoid B is a butenolide that is furan-2(5H)-one substituted by a 4-hydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a polyphenol and a butenolide. +165511,"3beta-hydroxycholest-5-en-26-oic acid is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate." +5289580,NiFe4S4 cluster is a nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:4. It has a role as a cofactor. +118796931,Mersacidin zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3. It is a tautomer of a mersacidin. +23421171,"2',3'-cyclic UMP(1-) is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group. It has a role as a human metabolite. It is a conjugate base of a 2',3'-cyclic UMP." +4369359,"Sitagliptin is a triazolopyrazine that exhibits hypoglycemic activity. It has a role as a serine proteinase inhibitor, a hypoglycemic agent, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an environmental contaminant and a xenobiotic. It is a triazolopyrazine and a trifluorobenzene." +53448504,Propafenone(1+) is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of a propafenone. +24778825,1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+). +92959,3-hydroxy-3-phenylpropionic acid is a 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group. It is a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-hydroxy-3-phenylpropionate. +11966175,"Trans-oct-2-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-oct-2-enoyl-CoA(4-)." +6946681,Tricarballylate is a tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is a conjugate base of a tricarballylic acid. +203,Allantoic acid is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate. +86289713,"(2E,13R)-13-hydroxytetradec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is trans-2-tetradecenoic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group. It is a long-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid." +53477501,"(4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17R. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +471426,"Euscaphic acid is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a triol. It derives from a hydride of an ursane." +25244486,"15(S)-HETE(1-) is a polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 15(S)-HETE." +3692,"Imetit is an imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H3-receptor agonist and a H4-receptor agonist. It is a member of imidazoles and an imidothiocarbamic ester. It is a conjugate base of an imetit(2+)." +190433,"Stemphyperylenol is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has a role as an antifungal agent and a fungal metabolite. It is an organic polycyclic compound, an aromatic ketone, a secondary alcohol and a member of phenols." +135823789,"Guanosine 3',5'-bis(diphosphate)(6-) is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3. It is a conjugate base of a guanosine 3',5'-bis(diphosphate) and a guanosine 3',5'-bis(diphosphate)(5-)." +7840,1-bromopropane is a bromoalkane that is propane carrying a bromo substituent at position 1. It has a role as a neurotoxin and a solvent. It is a bromoalkane and a bromohydrocarbon. +10793199,"Glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside is a glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has a role as a plant metabolite. It is an acetate ester, a hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone and a monosaccharide derivative. It derives from a glycitin." +5240,Iodoacetic acid is a haloacetic acid that is acetic acid in which one of the hydrogens of the methyl group is replaced by an iodine atom. It has a role as an alkylating agent. It is an organoiodine compound and a haloacetic acid. +24415,"Monoethylglycinexylidide is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite." +6440940,"Valerenic acid is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate." +5200225,"3-aminopiperidine-2-one is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group. It has a role as a human metabolite. It is a member of piperidones, a primary amino compound and a delta-lactam." +54724815,"Asperrubrol is a methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a methyl ester, an enoate ester and an enol." +24802254,"5-dehydro-D-gluconate is a carbohydrate acid anion that is the conjugate base of 5-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-D-gluconic acid." +23666112,Levothyroxine sodium anhydrous is the sodium salt of L-thyroxine. It is used as replacement therapy in the treatment of hypothyroidism. It contains a L-thyroxine(1-). +46926222,Diacetylchitobiose-6'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of diacetylchitobiose-6-phosphate; major species at pH 7.3. It is a conjugate base of a diacetylchitobiose-6'-phosphate. +71464655,2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxy-3-(dimethylamino)propyl group. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a 2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion. +53477604,"Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-6-deoxy-D-GlcNAc is a three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide." +16219891,"N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-)." +44123524,MgADP(1-) is an organophosphate oxoanion that is MgADP which has lost the proton attached to the diphosphate moiety. It contains a magnesium(2+). It is a conjugate base of a MgADP. +124202381,"Resolvin T2 is a docosanoid that is (8Z,10E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 12 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T2(1-)." +4369589,N-acetyl-alpha-D-galactosamine 1-phosphate is the alpha-anomer of N-acetyl-D-galactosamine 1-phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-acetyl-alpha-D-galactosamine 1-phosphate(2-). +10371537,"5,6,7,4'-tetrahydroxyflavonol-3-O-rutinoside is a glycosyloxyflavone that is 3,5,6,7,4'-pentahydroxyflavonol substituted by a rutinosyl group at position 3 via a glycosidic linkage. Isolated from Daphniphyllum calycinum, it exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a rutinoside, a tetrahydroxyflavone, a glycosyloxyflavone and a disaccharide derivative." +9546753,"1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid. It is a tautomer of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion." +14370582,Ganglioside GM2 (24:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracosanoyl. A synthetic modification of the natural ganglioside GM2. +8406,"2-formylbenzoic acid is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a mouse metabolite, a bacterial xenobiotic metabolite and a drug metabolite. It is an aldehydic acid and a member of benzaldehydes. It is a conjugate acid of a 2-formylbenzoate." +9967861,"Beta-D-Galp-(1->3)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a galactooligosaccharide, a beta-D-galactoside and a glycosylgalactose." +44241698,"3,4-secoisopimara-4(18),7,15-triene-3-oic acid is a diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has a role as a metabolite, an antispasmodic drug and an antibacterial agent. It is a diterpenoid, a carbobicyclic compound and a monocarboxylic acid." +53355584,"(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-5,6-epoxylathyr-12-en-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, an acetate ester and a tertiary alpha-hydroxy ketone." +24830990,"Sulfanegen is a member of the class of dithianes that is 1,4-dithiane-2,5-dicarboxylic acid in which the hydrogens at positions 2 and 5 have been replaced by hydroxy groups. Sulfanegen is a prodrug for 3-mercaptopyruvic acid and is an experimental antidote for cyanide poisoning. It has a role as a prodrug and an antidote to cyanide poisoning. It is a monothiohemiketal, a dicarboxylic acid and a member of dithianes." +18335849,1L-1-O-(indol-3-yl)acetyl-myo-inositol is a cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles and a cyclitol ester. It derives from a myo-inositol. +118796927,"(20S,24R)-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins." +132274129,3-nitroacetaminophen-TMS is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsilyl groups It contains a trimethylsilyl group. It derives from a paracetamol. +52921601,"6-O-(trans-feruloyl)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose is a disaccharide derivative consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end." +5198,"Semustine is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas." +11212932,S-adenosyl-S-carboxymethyl-L-homocysteine is a sulfonium compound that is S-adenosyl-L-methionine in which one of the methyl hydrogens has been replaced by a carboxy group. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a S-adenosyl-L-methionine. It is a conjugate acid of a S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion. +129626723,6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside. +11966192,4-hydroxybutyryl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid. It derives from a 4-hydroxybutyric acid. It is a conjugate acid of a 4-hydroxybutyryl-CoA(4-). +474521,"5alpha-epoxyalantolactone is a sesquiterpene lactone that is the 5alpha-epoxy derivative of alantolactone. Isolated from the root extracts of Inula helenium, it exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a naphthofuran, a sesquiterpene lactone and an epoxide. It derives from an alantolactone." +5459864,2-aminomuconic acid is the 2-amino derivative of muconic acid. It has a role as a mouse metabolite. It derives from a muconic acid. It is a conjugate acid of a 2-aminomuconate(2-) and a 2-ammoniomuconate(1-). +70697783,"Beta-sitosterol glucoside-3'-O-hexacosanoicate is a steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has a role as a plant metabolite. It is a steroid saponin, a monosaccharide derivative and a beta-D-glucoside. It derives from a sitosterol and a hexacosanoic acid. It derives from a hydride of a stigmastane." +134160271,"3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dilauroyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both lauroyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae." +16061265,"3,4-dihydrospheroidene is a carotenoid ether that is the 3,4-dihydro derivative of the tetraterpenoid spheroidene. It has a role as a bacterial metabolite." +45480587,Acetyl-GPL-2 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen. +92136182,"2,3-di-O-dodecanoyl-1-O-beta-D-galactopyranosyl-sn-glycerol is a beta-D-galactopyranosyl diglyceride that consists of 2,3-diacyl-sn-glycerol having dodecanoyl as the acyl groups and the beta-D-galactopyranosyl residue attached at position 1." +1318,"1,10-phenanthroline is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor." +24779550,"1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid." +9909587,"Trachyspic acid is an oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has a role as a fungal metabolite and an EC 3.2.1.166 (heparanase) inhibitor. It is an oxaspiro compound and a tricarboxylic acid." +9838453,Ala-Ala-Asp is a tripeptide composed of two L-alanyl and an L-aspartic acid residue joined in sequence. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid. +5281651,"Mesuaxanthone A is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at bpositions 1 and 5 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether." +89254632,"Bassianolide is a cyclodepsipeptide consisting of a cyclic tetramer of the depsipeptide D-Hiv-N-methyl-L-leucine (where D-Hiv = D-alpha-hydroxyisovaleric acid). Found in the fungal species Beauveria bassiana and Verticillium lecanii, it has insecticidal properties and is used as a commercial biopesticide to control of insects of agricultural, veterinary and medical significance. For elucidation of the structure, see Suzuki et al., Tetrahedron Lett. 1977 v25, 2167-2170. It has a role as an antineoplastic agent, an insecticide and a fungal metabolite." +23693301,Bromfenac sodium salt is the sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a bromfenac(1-). +126456530,(2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid is a ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of a (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate. +101298717,"(9Z)-17-hydroxyoctadec-9-enoate 17-O-diacetylsophoroside 1,4''-lactone is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is a sophorolipid and a lactone." +118372,"6-chloro-1,3,5-triazine-2,4-diol is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a chloro group at position 6. It is a chloro-1,3,5-triazine and a dihydroxy-1,3,5-triazine." +9875424,"BMS-453 is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, a member of benzoic acids and a stilbenoid." +122097,"Soyasaponin I is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-)." +86289316,Primary fluorescent chlorophyll catabolite(1-) is a monocarboxylic acid anion that is the major microspecies of primary fluorescent chlorophyll catabolite at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a primary fluorescent chlorophyll catabolite. +9548829,Daphnane is a tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is a diterpene alkaloid and a terpene alkaloid fundamental parent. +70678618,Acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA is an adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from an acetyl-CoA. It is a conjugate acid of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-). +9548793,Taurodeoxycholate is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a taurodeoxycholic acid. +72715811,1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate. +22693263,"2-chloro-N,N-dipropylquinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a chloro group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, an organochlorine compound and a tertiary amino compound." +92136172,"Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc is a linear amino tetrasaccharide consisting of two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide units linked (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +65309,"2-deoxy-2,3-dehydro-N-acetylneuraminic acid is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria." +45266544,3-oxopristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-oxopristanoyl-CoA. +24820754,"10-deoxysarpagine is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. It is an indole alkaloid, a primary alcohol and a tertiary amino compound. It derives from a sarpagan." +21126309,1-aminocyclopropylphosphonate(2-) is an organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(2-). It is a conjugate base of a 1-aminocyclopropylphosphonate(1-). +20173,"4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying two additional hydroxy substituents at positions 4 and 5 as well as a phenyldiazenyl substituent at position 3. The disodium salt is the biological stain 'acid red 29'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthalenediols. It is a conjugate acid of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate." +44421648,"Cabraleahydroxylactone is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a gamma-lactone and a secondary alcohol." +992,"Pentachlorophenol is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It derives from a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate." +53481791,N-[(15Z)-3-hydroxytetracos-15-enoyl]sphingosine-1-phosphocholine is an N-hydroxytetracosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (15Z)-3-hydroxytetracos-15-enoyl. It has a role as a human urinary metabolite. +7565,4-bromophenyl phenyl ether is an aromatic ether that is diphenyl ether substituted at position 4 by a bromo group. It is an aromatic ether and an organobromine compound. It derives from a diphenyl ether. +16752772,"Flupyradifurone is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops. It has a role as a nicotinic acetylcholine receptor agonist and an insecticide. It is a butenolide, a monochloropyridine, an organofluorine insecticide, an enamine and a tertiary amino compound." +71581078,"3-oxotetracosanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotetracosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotetracosanoyl-CoA." +24883451,Tuberculosinyl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. It derives from a tuberculosinol. It is a conjugate acid of a tuberculosinyl diphosphate(3-). +71627158,"(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)." +119058154,"(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid." +9543755,"1-[(9Z,12Z)-octadecadienoyl]-2-icosanoyl-sn-glycerol is a diacylglycerol 38:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and icosanoyl respectively. It is a diacylglycerol 38:2 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and a linoleic acid." +151729,4-sulfanylbutanoate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is a conjugate base of a 4-sulfanylbutanoic acid. +5459771,D-threo-isocitrate(3-) is the D-threo-form of isocitrate(3-). It has a role as a fundamental metabolite. It is a conjugate base of a D-threo-isocitric acid. It is an enantiomer of a L-threo-isocitrate(3-). +91857678,"Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-Glc-ol is a glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. It is a galactoside and a glycosyl alditol. It derives from a D-glucitol." +5460946,L-histidinate(2-) is the L-enantiomer of histidinate(2-). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinate(1-). It is an enantiomer of a D-histidinate(2-). +71627240,"Beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-Manp is a tetrasaccharide comprising three alpha-D-mannose residues, all linked (1->2), with a beta-D-galactose residue also linked (1->4) to the reducing-end mannose residue. A Leishmania lipophosphoglycan capping tetrasaccharide." +252682,"S3I-201 is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has a role as a STAT3 inhibitor. It is a monohydroxybenzoic acid, a tosylate ester and an amidobenzoic acid." +648,"Dihydroorotic acid is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. It is a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. It derives from an orotic acid. It is a conjugate acid of a dihydroorotate." +91972268,"Methoxymycolate type-3 (IX'') is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain." +44146693,"Indaziflam is a diastereoisomeric mixture of the two fluoroethyl diastereoisomers of N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration. A cellulose biosynthesis inhibitor, it is used as a pre-emergence herbicide for the control of annual grasses and broad-leaved weeds in citrus, grapes, fruit trees, Christmas tree farms, lawns and sports fields. The two diastereoisomers have very similar biological activity; commercial material is a 95:5 mixture of the (1R,2S,fluoroethyl-R) and (1R,2S,fluoroethyl-S) diastereoisomers. It has a role as a herbicide and a cellulose synthesis inhibitor. It contains a N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine and a N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine." +90657686,"(-)-DCA-CL(1-) is a monocarboxylic acid anion that is the conjugate base of (-)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CL. It is an enantiomer of a (+)-DCA-CL(1-)." +20058,"Uridine triacetate is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria and for management of fluorouracil toxicity. It has a role as a prodrug, a neuroprotective agent and an orphan drug. It is a member of uridines and an acetate ester." +54758623,"3-hydroxy-2,4-dioxopentyl phosphate is a phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1. It has a role as a bacterial metabolite. It is a beta-diketone, a secondary alcohol, a phosphate monoester, a methyl ketone and a secondary alpha-hydroxy ketone. It is a conjugate acid of a 3-hydroxy-2,4-dioxopentyl phosphate(2-)." +129900408,"(3E,5Z)-dodecadienoic acid is a medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a medium-chain fatty acid, a polyunsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a (3E,5Z)-dodecadienoate." +439922,N-malonylanthranilic acid is a dicarboxylic acid monoamide. It derives from an anthranilic acid. It is a conjugate acid of a N-malonylanthranilate. +25244664,9-ribosyl-trans-zeatin 5'-diphosphate(3-) is a organophosphate oxoanion that is ADP(3-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major structure at pH 7.3. It derives from an ADP(3-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-diphosphate. +5280969,"(2Z,4E)-4-hydroxymuconic semialdehyde is a muconic semialdehyde, an alpha,beta-unsaturated monocarboxylic acid and a 3-oxo aldehyde. It is a conjugate acid of a (2Z,4E)-4-hydroxymuconic semialdehyde(1-)." +467784,"Multiorthoquinone is a diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an aromatic ether, a diterpenoid, a member of phenanthrenes and a member of orthoquinones." +70678538,"Heparosan-N-sulfate D-glucuronic acid is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate." +25245391,"Germacra-1(10),4,11(13)-trien-12-al is a sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A." +656631,"Eletriptan hydrobromide is a hydrobromide. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It contains an eletriptan(1+)." +11966121,Phytanoyl-CoA is the S-phytanoyl derivative of coenzyme A. It derives from a coenzyme A and a phytanic acid. It is a conjugate acid of a phytanoyl-CoA(4-). +86289636,S. flexneri serotype Y O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen. +86289834,"(3R,13R)-3,13-dihydroxymyristic acid is an (omega-1)-hydroxy fatty acid that is (13R)-13-hydroxymyristic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (13R)-13-hydroxymyristic acid." +5280940,"Prostaglandin F3alpha is a prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha and 15. It is a conjugate acid of a prostaglandin F3alpha(1-)." +136086707,"Chaetochromin D is a biaryl that is 2,3-dihydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3'. It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols." +70697842,"Sapinmusaponin R is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trisaccharide derivative, a member of oxolanes, a triterpenoid saponin and a tirucallane triterpenoid." +13870433,"6-deoxocastasterone is a 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6. It is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a castasterone. It derives from a hydride of a 5alpha-campestane." +11966213,1-pyrroline-5-carboxylate is a 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-5-carboxylic acid. +5460382,"L-2,4-diaminobutyrate is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. It derives from a butyrate. It is a conjugate base of a L-2,4-diaminobutyric acid." +5283731,"Calcidiol is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol." +16247,"Aminocarb is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of toluenes. It derives from a methylcarbamic acid." +179957,Metolachlor morpholinone is a member of the class of morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a delta-lactam. +92874,"(S)-(-)-verbenone is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone." +440584,(S)-N-methylcoclaurine is the (S)-enantiomer of N-methylcoclaurine. It has a role as a mouse metabolite. It is a conjugate base of a (S)-N-methylcoclaurinium(1+). It is an enantiomer of a (R)-N-methylcoclaurine. +16061249,"(3E)-3,4-didehydrorhodopin is a carotenol having the structure of rhodopin with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a rhodopin." +447272,O-(N-acetyl-alpha-D-galactosaminyl)-L-serine is a non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid. +6951109,"N-(gamma-L-glutamyl)-2-naphthylamine is an L-glutamine derivative that is the amide obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamine derivative. It is a conjugate acid of a N-(gamma-L-glutamyl)-2-naphthylamine(1-)." +70678820,Fumigaclavine B(1+) is an ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine B. +70697848,"Glioperazine B is a member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has a role as a metabolite. It is a member of indoles, a member of 2,5-diketopiperazines, an organic sulfide and an ether." +25201528,Serine phosphoethanolamine dizwitterion is dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated. It is a tautomer of a serine phosphoethanolamine. +79035,"Tricyclene is a monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7)." +148192,Atazanavir is a heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has a role as an antiviral drug and a HIV protease inhibitor. +442154,"Afzelechin is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4' respectively. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan." +6971042,L-xylonate is a xylonate. It has a role as a human metabolite. It is a conjugate base of a L-xylonic acid. It is an enantiomer of a D-xylonate. +13291627,"9(R)-HPODE is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration). It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(R)-HPODE(1-). It is an enantiomer of a 9(S)-HPODE." +126843513,Glycolaldehyde triphosphate(4-) is an organophosphate oxoanion obtained by removal of four protons from the triphosphate function of glycolaldehyde triphosphate; major species at pH 7.3. It is a conjugate base of a glycolaldehyde triphosphate. +71768106,"26-desglucoavenacoside B is a steroid saponin that is avenacoside B lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a steroid saponin, a tetrasaccharide derivative, a spiroketal and a hexacyclic triterpenoid. It derives from a nuatigenin and an avenacoside B." +62436,"Rolicyclidine is pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a tertiary amine and a member of pyrrolidines." +42604345,"Conferol B is a member of the class of isoflavans that is isoflavan with a hydroxy group at position 4, a methyl group at position 7 and a methoxy group at position 2' (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene, a member of hydroxyisoflavans and a methoxyisoflavan." +16213419,"Alanine-2,3,3,3-d4 is a deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is an alanine and a deuterated compound." +121225528,4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate. +19987803,Decylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a decyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a decylsulfamate. +10830664,Adenosine-5'-(N-butyl)carboxamide is a monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide. +135398649,"(6S)-5,6,7,8-tetrahydrofolate(2-) is dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6S)-5,6,7,8-tetrahydrofolic acid." +122391249,11a-hydroxytetracycline is a member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline. It has a role as a bacterial xenobiotic metabolite. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It derives from a tetracycline. It is a tautomer of an 11a-hydroxytetracycline zwitterion. +46873822,Alanyl poly(glycerol phosphate)s is a poly(glycerol phosphate) having an alanyl group attached to the hydroxy function of the repeating unit. It is a poly(glycerol phosphate) macromolecule and an aminoacyl phosphate. It is a conjugate acid of an alanyl poly(glycerol phosphate)(1-). +22234706,"3-aminobutyrate is a branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-aminobutanoic acid and a 3-aminobutanoic acid zwitterion." +942,"3-(1-methylpyrrolidin-2-yl)pyridine is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid." +14211812,2alpha-methyl-gibberellin A1 is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering). +91825581,"1,2-dilauroyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilauroyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphate." +149784,"(2R,3S)-EHNA is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a conjugate base of a (2R,3S)-EHNA(1+). It is an enantiomer of a (2S,3R)-EHNA." +52951053,"Nigrasin I is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4', a prenyl group at position 3 and a 3-methylbut-1-en-3-yl group at position 8. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a metabolite and a plant metabolite." +9877337,"Yttrium-89 atom is the stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2." +173651,"Compactin diol lactone is a carbobicyclic compound that is ML-236C substituted by a hydroxy group at position 8S. It is a fungal metabolite isolated from Penicillium citrinum and exhibits anticholesteremic activity. It has a role as a fungal metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, an antilipemic drug, an antiatherosclerotic agent, an anticholesteremic drug and an antimicrobial agent. It is a carbobicyclic compound, a member of 2-pyranones, a member of hexahydronaphthalenes, a secondary alcohol and a polyketide. It derives from a ML-236C." +122198255,"5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid." +69492,Myristamide is a fatty amide of myristic acid. It has a role as a human metabolite. It is a primary carboxamide and a primary fatty amide. It derives from a tetradecanoic acid. +51351730,"2-acetamido-4-amino-2,4,6-trideoxy-D-galactose is a trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position. It is an amino sugar and a trideoxyhexose derivative." +7140381,L-cysteate(1-) is a L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-cysteic acid. +21572994,"N,N-diacetyllegionaminic acid is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an acetamido group and hydrogen respectively. It is an amino sugar and a ketoaldonic acid derivative. It derives from a beta-neuraminic acid. It is a conjugate acid of a N,N-diacetyllegionaminate." +51351649,"N-acetyl-LL-2,6-diaminopimelate(2-) is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. It derives from a pimelate(2-). It is a conjugate base of a N-acetyl-LL-2,6-diaminopimelic acid." +72551564,"ADP-D-ribose 1'',2''-cyclic phosphate(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of ADP-D-ribose 1'',2''-cyclic phosphate; major species at pH 7.3. It is a conjugate base of an ADP-D-ribose 1'',2''-cyclic phosphate." +91552,L-homocysteine is a homocysteine that has L configuration. It has a role as a mouse metabolite. It is a homocysteine and a serine family amino acid. It is a conjugate acid of a L-homocysteinate. It is a tautomer of a L-homocysteine zwitterion. +2549745,"N-{3-[(2-phenylquinazolin-4-yl)amino]phenyl}acetamide is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide and a substituted aniline." +65116,"5-bromo-4-chloro-3-indolyl acetate is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and an acetate ester. It derives from an indoxyl." +70678955,"Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +23278058,5-hydroxylysinium is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of a 5-hydroxylysine. +71296133,Nicotianoside II is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV. +10765720,"12-O-acetyl-16-O-deacetyl-16-epi-scalarobutenolide is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid." +403,4-aminophenol is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has a role as a metabolite and an allergen. +14804,"Sodium sulfide (anhydrous) is a sulfide salt with formula Na2S. The pentahydrate and (particularly) the nonahydrate are also known. In gel form, sodium sulfide is used to soften toenails to assist in trimming (and so relive pain) of ingrowing toenails. It is a sulfide salt and an inorganic sodium salt." +21777925,"Caminoside A is a glycolipid with an unusual non-glycerol aglycone, 10-hydroxynonadecan-2-one that is glycosylated at the C10 hydroxy group by a branched tetrasaccharide residue. It is isolated from the marine sponge Caminus sphaeroconia and exhibits potent activity as an inhibitor of a type III bacterial secretory system. It has a role as a metabolite and an antibacterial agent. It is a glycolipid, a butyrate ester, an acetate ester, a beta-D-glucoside, a tetrasaccharide derivative and a methyl ketone." +2268,"Azinphos-methyl is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine." +91580,Trimethylselenonium is an organic cation consisting of three methyl groups covalently bound to a central selenium atom. It has a role as a human xenobiotic metabolite. It derives from a dimethylselenide. +44584754,"Hypoglaunine C is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a benzoate ester." +10189,"Eugenin is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It derives from a chromone." +12310688,Hydroxysugiresinol is a norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. It derives from a sugiresinol. +15880,4-chlorophenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate. +178518,"2'-chlorobiphenyl-2,3-diol is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a member of monochlorobenzenes. It derives from a biphenyl-2,3-diol." +21125992,D-erythritol 4-phosphate(2-) is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-erythritol 4-phosphate. +449468,L-ornithinium(2+) is the L-enantiomer of ornithinium(2+). It has a role as a human metabolite. It is a conjugate acid of a L-ornithinium(1+). +151004,Pro-Arg is a dipeptide formed from L-proline and L-arginine residues. It has a role as a metabolite. It derives from a L-proline and a L-asparagine. +11759555,"(5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid." +11782733,"(5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid." +57331037,Kaempferol 7-O-glucuronide is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone. +72551555,"(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA." +107994,"Quinaprilat is a dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a dicarboxylic acid, a member of isoquinolines and a tertiary carboxamide." +11158091,"Cyclic di-AMP is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a cyclic purine dinucleotide and an adenyl ribonucleotide. It is a conjugate acid of a cyclic di-AMP(2-)." +20849243,"M-hydroxyhippurate is a monocarboxylic acid anion that is the conjugate base of m-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a m-hydroxyhippuric acid." +21330,"Oxycarboxin is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a sulfone, an anilide, an oxacycle, an organosulfur heterocyclic compound and an anilide fungicide." +135403798,"Theaflavin is a biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has a role as an antioxidant, a chelator, a plant metabolite, a radiation protective agent and an antibacterial agent. It is a polyphenol and a biflavonoid." +9034,"Methohexital is a barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups. It has a role as an intravenous anaesthetic and a drug allergen. It is a member of barbiturates and an acetylenic compound. It is a conjugate acid of a methohexital(1-)." +46173390,N-formylmaleamate is the conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group. It derives from a maleamate. It is a conjugate base of a N-formylmaleamic acid. +72715797,A41030A(1-) is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A. +124202347,(4R)-limonene 2-hydroperoxide is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 2 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen. +643160,1-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole. +69194,2-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of isocyanates and a member of toluenes. +53239773,"Gly-Aic-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +53356743,"Ins-1-P-Cer(t20:0/26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid." +3496,"Glyphosate is a phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has a role as an agrochemical, an EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor and a herbicide. It is a phosphonic acid and a glycine derivative. It is a conjugate acid of a glyphosate(2-) and a glyphosate(1-)." +7355,"Ethylene glycol dimethacrylate is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has a role as a cross-linking reagent, a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid." +72551456,"(2R,3R)-cis-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a L-tartaric acid and a cis-ferulic acid. It is an enantiomer of a (2S,3S)-cis-fertaric acid." +440917,(4R)-limonene is an optically active form of limonene having (4R)-configuration. It has a role as a plant metabolite. It is an enantiomer of a (4S)-limonene. +5486728,"3,3'-dipentyloxacarbocyanine is the cationic form of a C3 cyanine dye having 3-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has a role as a fluorochrome. It is a benzoxazolium ion and a cyanine dye." +11334308,"Onosmin B is a benzoate ester obtained by the fromal condensation of the carboxy group of onosmin A with methanol. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a secondary amino compound and a benzoate ester. It derives from an onosmin A." +10939153,"Allobetulinol is a triterpenoid that is (18alpha)-19,28-epoxyoleanane substituted by a hydroxy group at position 3. It is a triterpenoid, a cyclic ether and a secondary alcohol. It derives from a hydride of an oleanane." +1986,"Acetazolamide is a sulfonamide, a member of thiadiazoles and a monocarboxylic acid amide. It has a role as a diuretic, an anticonvulsant and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a conjugate acid of an acetazolamide(1-). It derives from a hydride of a 1,3,4-thiadiazole." +11024313,Beta-D-Galf-(1->3)-D-Manp is a glycosylmannose that is D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a D-mannopyranose. +72193773,"(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA." +121475,"Cantharidic acid is a monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a hepatotoxic agent and an apoptosis inducer. It is a monoterpenoid, a dicarboxylic acid, a bridged compound and an oxabicycloalkane. It derives from a cantharidin." +70697734,"Desacetylpyramidaglain D is a flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity. It has a role as a metabolite, an antitubercular agent and an antiviral agent. It is a member of methoxybenzenes, a member of benzamides, a bridged compound, a flavagline, a tertiary alcohol and a secondary alcohol." +131708309,"HP_dp16_0001 is a heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]7-GlcNS6S It is a heparin hexadecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate." +126843489,3-oxodeoxycholoyl-CoA is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. It derives from a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxodeoxycholoyl-CoA(4-). +70678684,"Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)." +122198220,"Propyl 4-hydroxybenzoate sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a propyl 4-hydroxybenzoate sulfate." +71464667,"Ile-Leu-Trp-Trp is a tetrapeptide composed of L-isoleucine, L-leucine and two L-tryptophan units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine and a L-tryptophan." +86289362,(S)-tetrindole hydrochloride is a hydrochloride obtained by combining equimolar amounts of (S)-tetrindole and hydrochloric acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole hydrochloride. +19082472,16-methyloctadecan-1-ol is a long-chain primary fatty alcohol that is octadecan-1-ol (stearyl alcohol) substituted by a methyl group at position 16. It derives from an octadecan-1-ol. +657181,"Leuprolide is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent, a gonadotropin releasing hormone agonist and an anti-estrogen." +135921687,"(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-)." +71627266,"(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA." +86289087,"Diphthinate is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a diphthine." +128913,"Furanochromone is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotricyclic compound and an oxacycle." +53355696,"(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-cinnamoyloxylathyra-6,12-diene-5,15-diol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone." +5460124,"(2S)-2-hydroxyphytanate is conjugate base of (2S)-2-hydroxyphytanic acid. It is a (2S)-2-hydroxy monocarboxylic acid anion, an isoprenoid and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a (2S)-2-hydroxyphytanic acid." +25227612,"Lespeflorin H2 is a member of the class of coumestans that is 9,10-dihydro-6H-[1]benzofuro[3,2-c]chromene substituted by a methoxy group at position 3, a hydroxy group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of phenols, an aromatic ether and a member of coumestans." +10351,3-furaldehyde is an aldehyde that is furan substituted by a formyl group at position 3. It has a role as a metabolite. It is a member of furans and an aldehyde. It derives from a hydride of a furan. +90657700,"N,N-dihydroxy-L-polyhomomethioninate is an N,N-dihydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N,N-dihydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N,N-dihydroxy-L-polyhomomethionine." +38945,"Tocainide is a monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic, an anti-arrhythmia drug and a sodium channel blocker." +44224045,Hexadecaprenyl diphosphate is a polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +54693536,6-methylsalicylate is a hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. It derives from a salicylate. It is a conjugate base of a 6-methylsalicylic acid. +10878533,12-methyltridecan-1-ol is a long-chain primary fatty alcohol that is tridecan-1-ol substituted a methyl group at position 12. It derives from a hydride of a tridecane. +92136116,N-glycoloyl-D-glucosamine 6-phosphate is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway +92136162,Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-) is a alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(2-) in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0). +72422,Mesoporphyrin IX is a member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin. +20849107,"Prostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a prostaglandin F2alpha-CoA(4-). It is a conjugate base of a prostaglandin F2alpha." +25202433,12-dehydrotetracycline zwitterion is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is a tautomer of a 12-dehydrotetracycline. +7020170,Trp-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. It derives from a L-tryptophan and a L-asparagine. +146170783,"L-arabinuronate is an arabinuronate that is the conjugate base of L-arabinuronic acid, obtained by the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a L-arabinuronic acid." +251636,Mibolerone is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane. +73111,"Sennoside A is a member of the class of sennosides that is rel-(9R,9'R)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. The exact stereochemisty at positions 9 and 9' is not known - it may be R,R (as shown) or S,S. It is a member of sennosides and an oxo dicarboxylic acid." +136081,2-benzothiophene is a benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4. It is a benzothiophene and a member of 2-benzothiophenes. +56625777,Alpha-D-Xylp-(1->6)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted to its alpha-D-xylopyranoside. The disaccharide unit of xyloglucan in plant cell-walls. It has a role as a plant metabolite. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a beta-D-glucose. +220119,"1-phenyl-3-buten-1-ol is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is a secondary alcohol, an aromatic alcohol and an olefinic compound." +12087606,5-ammoniolevulinic acid is a primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid. It is a conjugate acid of a 5-aminolevulinic acid. +4306558,Guinee green B(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonate groups of Guinee green B(1+). It is a conjugate base of a Guinee green B(1+). +162637,Sodium L-tartrate is the organic sodium salt that is the disodium salt of L-tartaric acid. It has a role as a food emulsifier. It contains a L-tartrate(2-). +50909816,Benzylpenicilloate(1-) is a penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is a conjugate base of a benzylpenicilloic acid. +70697919,"Oxypeucedanin hydrate acetonide is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy moiety at position 4. Isolated from Peucedanum turcomanicum and Angelica dahurica, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, an aromatic ether and a dioxolane." +15939655,"Delta(6)-protoilludene is a tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has a role as a fungal metabolite. It is a sesquiterpene and a carbotricyclic compound." +7638,Monobenzone is the monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation. It has a role as a melanin synthesis inhibitor and a dermatologic drug. It derives from a hydroquinone. +7058166,CTP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of CTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CTP. +53297449,"Aflatoxin B1 endo-8,9-oxide is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, an epoxide and a cyclic ketal. It derives from an aflatoxin B1." +3651377,"3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a leukotriene antagonist. It is an aryl sulfide, a member of indoles, a monocarboxylic acid and a member of monochlorobenzenes." +24892725,Dolichyl beta-D-glucosyl phosphate is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component. It has a role as a human metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl beta-D-glucosyl phosphate(1-). +6450309,"Flexirubin is the parent member of the class of flexirubins obtained by formal condensation of the carboxy group of 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with one of the phenolic hydroxy groups of 2-dodecyl-5-methyl resorcinol." +121513834,3'-(enolpyruvyl)uridine 5'-monophosphate is a uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group. It has a role as a bacterial metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a uridine 5'-phosphate. It derives from a uridine. +5280658,Heptaprenyl diphosphate is a polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +7408076,L-prolinylglycine zwitterion is the zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3. It is a tautomer of a L-prolylglycine. +5273569,"Fraxetin is a hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups. It has a role as an Arabidopsis thaliana metabolite, an antimicrobial agent, an apoptosis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, a hepatoprotective agent, an antibacterial agent and a hypoglycemic agent. It is a hydroxycoumarin and an aromatic ether." +12302975,6-deoxy-beta-L-talopyranose is a deoxytalose that is beta-L-talopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. +1153,"Tyrosine is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It derives from a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-)." +86289199,"1,1'-dioleyl 2,2'-dilysocardiolipin is a 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,1'-dioleyl 2,2'-dilysocardiolipin(2-)." +5281257,"Leptosidin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 3' and 4' and a methoxy group at position 7. It has a role as a plant metabolite. It is a methoxyaurone, a hydroxyaurone and a member of catechols. It derives from an aurone." +439528,"Licodione is a beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a beta-diketone, a member of resorcinols, a member of dihydrochalcones and an aromatic ketone. It is a conjugate acid of a licodione(1-)." +16061269,"2-oxospirilloxanthin is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone." +16756914,"Respirantin is a cyclodepsipeptide isolated from Streptomyces and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of benzamides, a cyclodepsipeptide, a member of formamides and a member of phenols." +440195,7-hydroxyflavanone 7-O-beta-D-glucoside is a flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a flavanone 7-O-beta-D-glucoside and a monosaccharide derivative. +11955716,"Onalespib is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of resorcinols, a member of benzamides, a tertiary carboxamide, a member of isoindoles and a N-alkylpiperazine." +9543252,2-aminomuconate 6-semialdehyde(1-) is conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic 6-semialdehyde. +6450,"Bromothymol blue is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a polyphenol and a sultone." +54675839,"2,5-dihydroxybenzoate is a dihydroxybenzoate that is the conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3. It has a role as a human metabolite and a fungal metabolite. It is a conjugate base of a 2,5-dihydroxybenzoic acid." +132282119,"Oscr#1(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#1." +3031,"2,6-dichlorobenzonitrile is a nitrile that is benzonitrile which is substituted by chlorines at positions 2 and 6. A cellulose synthesis inhibitor, it is used as a pre-emergent and early post-emergent herbicide. It has a role as a herbicide, an agrochemical, a cellulose synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a nitrile and a dichlorobenzene. It derives from a benzonitrile." +69019,3-methyl-1-butyne is a terminal acetylenic compound that is but-1-yne substituted by a methyl group at position 3. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne. It derives from a hydride of a but-1-yne. +10390,Biphenylacetylene is an arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. It has a role as a fluorochrome. It is an alkyne and an arylacetylene. +24900163,"14-norpseurotin A is an alkaloid that is the 14-nor derivative of pseurotin A. Isolated from Aspergillus sydowii, it exhibits antibacterial, antileishmanial and anticancer activities. It has a role as an antibacterial agent, an antineoplastic agent, an antileishmanial agent and an Aspergillus metabolite. It is an azaspiro compound, a lactam, an oxaspiro compound, a secondary alcohol and an alkaloid. It derives from a pseurotin A." +12803287,"TMP is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil. Derived from breakdown of an RNA molecule, typically a tRNA modified at position 54 (U to T). It derives from a ribothymidine. It is a conjugate acid of a TMP(2-)." +24795562,"Forskoditerpenoside E is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid." +71306326,"Neurolenin A is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid." +551387,"3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid." +129626776,"N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a margarate and an oleate. It is a conjugate base of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine." +68929,"16beta-hydroxyestradiol is a 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. It has a role as a human xenobiotic metabolite and an anti-inflammatory drug. It is a 16beta-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane." +11969465,"Marinobufagenin is a cardiotonic steroid secreted by the toad Bufo rubescens and other related species such as Bufo marinus. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor and an epitope. It is a steroid hormone and an epoxy steroid. It derives from a (5beta)-bufadienolide." +11701090,(R)-carnitinamide is a carnitinamide and an amino acid amide. It derives from a (R)-carnitine. It is an enantiomer of a (S)-carnitinamide. +53262759,"3''-deoxy-6'-O-desmethylcandidusin B is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 4-hydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is a member of dibenzofurans, a polyphenol and an aromatic ether." +10967,Bis(chloromethyl) ether is an ether that is dimethyl ether in which one of the hydrogens attached to each of the methyl group has replaced by a chlorine. It has a role as a carcinogenic agent and an alkylating agent. It is an ether and an organochlorine compound. +91845176,"Alpha-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-alpha-D-GlcpNAc is an aminotetrasaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-4-O-alpha-D-mannopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino sugar, an amino tetrasaccharide and a member of acetamides." +118796914,"19-(4-hydroxyphenyl)nonadecanoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 19-(4-hydroxyphenyl)nonadecanoic acid. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 19-(4-hydroxyphenyl)nonadecanoic acid. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-)." +56927773,"DTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group." +76962958,(S)-imazaquin-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It contains a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin-ammonium. +439654,(S)-scoulerine is a berberine alkaloid isolated from Corydalis saxicola. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound and a berberine alkaloid. +71296149,"Sphinga-4E,8E-dienine(1+) is a cationic sphingoid obtained by protonation of the amino group of sphinga-4E,8E-dienine. It is a conjugate acid of a sphinga-4E,8E-dienine." +53262293,Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue. It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an amino tetrasaccharide and a glucosamine oligosaccharide. +10187357,"Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-D-Manp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-Manp-(1->6)-D-Manp." +11250133,"Procyanidin B1 is a proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has a role as a metabolite, an EC 3.4.21.5 (thrombin) inhibitor and an anti-inflammatory agent. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin." +649,"5,6-dihydrouracil is a pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil." +72715832,"Hexadecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of hexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a hexadecanedioyl-CoA." +5280373,"Biochanin A is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has a role as a phytoestrogen, a plant metabolite, an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a biochanin A(1-)." +11742872,"Cyclomulberrin is a extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. It has a role as a protective agent and a plant metabolite. It is an organic heterotetracyclic compound, a polyphenol, a chromenochromene, an extended flavonoid and a cyclic ketone." +45266508,"(2Z,10Z,26Z)-ubiquinone is a geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation. It is a member of ubiquinones and a member of 1,4-benzoquinones." +128843,Oxaloacetic acid 4-methyl ester is a dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position. It derives from an oxaloacetic acid. It is a conjugate acid of an oxaloacetate 4-methyl ester. +71464632,"Asp-Phe-Val-Val is a tetrapeptide composed of L-aspartic acid, L-phenylalanine and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-valine." +9365,"N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative." +46878500,4-O-feruloyl-D-quinate is the conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3. It derives from a (-)-quinate. It is a conjugate base of a 4-O-feruloyl-D-quinic acid. +259035,"2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol diacetate is a member of the class of chromenes that is 2H-1-benzopyran-8-methanol diacetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, an acetate ester, a monomethoxybenzene and a diester." +7040,"Toluene 2,6-diisocyanate is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen." +53481443,2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It has a role as a mammalian metabolite. It derives from an arachidonate. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phosphate. +49852406,"2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose." +138388136,"Boscalid Glc ac a and b is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid." +6337058,"Boron-10 atom is a stable isotope of boron with relative atomic mass 10.0129370, 19.9 atom percent natural abundance and nuclear spin 3+." +6615809,"N,N'-[disulfanediyldi(ethane-2,1-diyl)]bis[2-(1H-indol-3-yl)ethan-1-amine] is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of indoles and a secondary amino compound." +14029492,Beta-D-Xylp-(1->4)-D-Glcp is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-glucopyranose and a beta-D-xylose. +71728383,"1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 34:2 that is the conjugate base of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine." +70788976,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide." +26255,Tetrafluoroborate(1-) is a boron fluoride. It is a conjugate base of a tetrafluoroboric acid. It derives from a hydride of a borohydride. +172198,Ile(5)-angiotensin II is an angiotensin II that acts on the central nervous system (PDB entry: 1N9V). It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II dizwitterion. +23667635,Sodium periodate is an inorganic sodium salt having periodate as the counterion. It has a role as an oxidising agent. It contains a periodate. +68655270,5-carboxymethylaminomethyluridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylaminouracil as the nucleobase. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate. +21218,Methyltrioctylammonium chloride is an organic chloride salt having methyltrioctylammonium as the cation. It has a role as a phase-transfer catalyst. It is a quaternary ammonium salt and an organic chloride salt. It contains a methyltrioctylammonium. +21579566,Beta-D-glucosyl-(1<->1')-N-docosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-docosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid. +126843476,"Deoxycholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of deoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a deoxycholic acid 24-O-(beta-D-glucuronide)." +589768,4-hydroxytryptophan is a hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has a role as a human urinary metabolite. +70243965,(3S)-3-methyl-2-oxo-3-phenylpropanoic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and methyl groups (the S-enantiomer). It derives from a pyruvic acid. It is a conjugate acid of a (3S)-3-methyl-2-oxo-3-phenylpropanoate. +125303145,Sideretin (reduced form) is a hydroxycoumarin that is fraxetin which has been substituted by an additional hydroxy group at positions 5. It is the primary molecule exuded by Arabidopsis thaliana roots in response to iron deficiency. It has a role as an Arabidopsis thaliana metabolite. It is a hydroxycoumarin and an aromatic ether. It derives from a fraxetin. +70680315,"Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-GalpNAc is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide." +182663,"Ammonium nickel sulfate hexahydrate is a hydrate that is the hexahydrate form of ammonium nickel sulfate. It is a hydrate, a nickel coordination entity, an ammonium salt and a metal sulfate. It contains an ammonium nickel sulfate." +16173,"6H-dibenzo[b,d]pyran-6-one is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite." +53477609,Homomethioninate is the alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a homomethionine. +6444314,"Kalimantacin B is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, an alpha,beta-unsaturated monocarboxylic acid and a secondary carboxamide." +17756769,UDP-4-amino-4-deoxy-beta-L-arabinopyranose is a UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has a role as an Escherichia coli metabolite. It derives from a 4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-). +9842462,"Topopyrone B is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones." +25588,"Glucoheptonic acid is a carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has a role as a metabolite. It is a carbohydrate acid and a monocarboxylic acid. It derives from a heptanoic acid." +70680347,4-carboxy-2-thioxobutanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid. It is a conjugate acid of a 4-carboxylato-2-thioxobutanoyl-CoA(5-). It is a tautomer of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. +137333838,"2-hydroxyerucate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid." +135921682,"GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is a conjugate base of a GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose." +647,"Prenyl diphosphate is a prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol. It has a role as an epitope, a phosphoantigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a prenyl diphosphate(3-)." +443076,"2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a beta-D-glucosiduronic acid, an aromatic ether, a 17beta-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 2-methoxy-17beta-estradiol. It is a conjugate acid of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)." +24771769,"Precorrin-8X is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation. It is a conjugate acid of a precorrin-8X(7-)." +10079874,"Candicidin D is a 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has a role as a bacterial metabolite and an antifungal drug. It is a macrolide antibiotic and a polyene antibiotic." +29986450,6-(O-phosphocholine)oxyhexanoate(1-) is a dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid. It is a carboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate. +22833666,"Pentadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pentadecanoic acid. It is a conjugate acid of a pentadecanoyl-CoA(4-)." +51351781,Alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +643723,Cis-abienol is a labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol. +86289129,1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-). +16046111,"Globosuxanthone A is a member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a methyl ester." +135911931,"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-) is an organophosphate oxoanion that is the conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate, arising from deprotonation of the phosphate OH. It is a conjugate base of a 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate." +121596721,Glycolaldehyde phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of glycolaldehyde phosphate; major microspecies at pH 7.3. It is a conjugate base of a glycolaldehyde phosphate. +9568614,"Esomeprazole is a 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as a histamine antagonist, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an anti-ulcer drug and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a conjugate acid of an esomeprazole(1-). It is an enantiomer of a (R)-omeprazole." +53079,"Bromobutide is a monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. It has a role as a herbicide. It is a monocarboxylic acid amide and an organobromine compound." +25837694,D-phenylalanine betaine is a D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine. It is a phenylalanine betaine and a D-phenylalanine derivative. It is an enantiomer of a L-phenylalanine betaine. +70679257,"(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-) is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is a conjugate base of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is a tautomer of a 4-carboxylato-2-thioxobutanoyl-CoA(5-)." +91825574,Olodaterol(1+) is an organic cation obtained by protonation of the secondary hydroxy group of olodaterol It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an olodaterol. +4659569,"Tolcapone is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor and an antiparkinson drug. It is a member of benzophenones, a member of 2-nitrophenols and a member of catechols." +24812758,"Canagliflozin is a C-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, a member of thiophenes and an organofluorine compound." +91826552,TDP-actinospectose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-actinospectose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-actinospectose. +390361,"Isochamaejasmin is a biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''. It has a role as a plant metabolite. It is a biflavonoid and a hydroxyflavone." +11508,3-methylpentanol is a primary alcohol that is pentanol substituted by a methyl group at position 3. It has a role as a plant metabolite. +46881231,"(+)-sesamin dicatechol is a furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has a role as a plant metabolite. It is a catechol, a lignan and a furofuran. It derives from a (+)-sesamin monocatechol and a (+)-sesamin." +10575883,"Celasdin B is a pentacyclic triterpenoid that is friedelin substituted by hydroxy groups at positions 16 and 28. It is isolated from the stems of Celastrus hindsii and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cyclic terpene ketone, a pentacyclic triterpenoid, a diol, a primary alcohol and a secondary alcohol." +248583,"2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 8 and a hydroxy group at position 4'. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone." +52937878,"(+)-jasplakinolide V is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, a marine metabolite and an animal metabolite. It is a cyclodepsipeptide, a member of indoles, an organobromine compound and a member of catechols." +6536864,"Ceftazidime pentahydrate is a hydrate that is the pentahydrate of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It contains a ceftazidime." +1241420,N-acetyl-D-leucine is the N-acetyl derivative of D-leucine. It is a N-acetyl-D-amino acid and a D-leucine derivative. It is a conjugate acid of a N-acetyl-D-leucinate. It is an enantiomer of a N-acetyl-L-leucine. +21125239,"S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a 1,4-dihydroxy-3-methylnaphthalen-2-yl group It is an aryl sulfide, a member of naphthalenediols and a glutathione conjugate. It derives from a menadiol. It is a conjugate acid of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-)." +24779033,1-eicosanoyl-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-octadecenoyl respectively. It derives from an icosanoic acid and a cis-vaccenic acid. +56833382,"Longirostrerone A is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antineoplastic agent, an antimalarial and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone and an organic heterotricyclic compound." +57390614,"Kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol." +129626830,"18-hydroxythromboxane A2(1-) is a thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 18-hydroxythromboxane A2." +51351758,Beta-(1->6)-galactotriitol is a glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It derives from a galactitol. +11736506,"15alpha-hydroperoxy-guaia-1(10),11-diene is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug." +28495,"DIBOA is a lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3. It has a role as a phytotoxin, a herbicide, an allelochemical and a plant metabolite. It is a benzoxazine, a cyclic hydroxamic acid and a lactol." +5288063,"3,4-dihydrozebularine is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine." +4275592,Isocaproate is a branched-chain saturated fatty acid anion that is pentanoate with a methyl group substituent at position 4. It has a role as a metabolite. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of an isocaproic acid. +22873049,"(2R,3R)-2-hydroxy-3-methylpentanoate is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3R)-2-hydroxy-3-methylpentanoic acid." +467787,"12-methyl-5-dehydroacetylhorminone is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone." +6319,"N,N'-diphenyl-1,4-phenylenediamine is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group. It has a role as an antioxidant. It is a secondary amino compound and a N-substituted diamine. It derives from a p-aminodiphenylamine." +6446027,"13-oxo-9Z,11E-ODE is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has a role as a metabolite and a mouse metabolite. It derives from a 13-HODE. It is a conjugate acid of a 13-oxo-9Z,11E-ODE(1-)." +176648,"Benalaxyl-M is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It is an enantiomer of a (S)-benalaxyl." +70679245,N-heptadecanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a heptadecanoic acid. +2752638,3-methyl-2-indolic acid is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-methyl-2-indolate. +46931087,Tauropinate(1-) is conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3. It is a L-alpha-amino acid anion and an organosulfonate oxoanion. It is a conjugate base of a tauropine. +24462,"Copper(II) sulfate is a metal sulfate compound having copper(2+) as the metal ion. It has a role as a sensitiser, a fertilizer and an emetic. It contains a copper(2+)." +445154,"Resveratrol is a stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. It has a role as a phytoalexin, an antioxidant and a glioma-associated oncogene inhibitor. It is a stilbenol, a polyphenol and a member of resorcinols." +9543214,2-oxocyclohexane-1-carbonyl-CoA is a 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid. It derives from a cyclohexane-1-carbonyl-CoA and a 2-oxocyclohexanecarboxylic acid. +16061258,"4,4'-diapophytofluene is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene." +10909430,"Bacitracin A is a homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. It has a role as an antibacterial agent and an antimicrobial agent. It is a homodetic cyclic peptide and a polypeptide." +138756229,"Carba mix is a mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It contains a zinc dibutyldithiocarbamate, a zinc diethyldithiocarbamate and a 1,3-diphenylguanidine." +56928014,"(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-)." +5282919,20-hydroxyicosanoic acid is an omega-hydroxy-long-chain fatty acid that is icosanoic acid (arachidonic acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 20-hydroxyicosanoate. +70698334,"D-galactosamine 6-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of D-galactosamine 6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the 2-amino group. Major structure at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-galactosamine 6-phosphate." +9869776,"Rosuvastatin(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosuvastatin." +145944472,"Aurasperone A(2-) is a phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an aurasperone A." +14274970,Cholesteryl gamma-linolenate is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a gamma-linolenic acid. +146026558,Ferriheme a3(1-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3. It is a conjugate base of a ferriheme a3. +72551568,"(13Z)-3-oxoicosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxoicosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxoicosenoyl-CoA(4-)." +145944411,"4alpha-hydroxymethyl-5alpha-cholest-7-en-3beta-ol is a 4alpha-hydroxymethyl steroid that is 5-alpha-cholest-7-en-3beta-ol in which the alpha-hydrogen at position 4 has been replaced by a hydroxymethyl group. It is a 3beta-sterol, a cholestanoid and a 4alpha-hydroxymethyl steroid." +192767,"Nicotine blue is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has a role as a biological pigment. It derives from a 2,3,6-trihydroxypyridine. It is a conjugate acid of a nicotine blue(2-)." +9547919,N-acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide is a substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an amino acid amide and a dipeptide. +3082946,"Viscumneoside VI is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside, a member of phenols, an acetate ester and a beta-D-glucoside. It derives from a homoeriodictyol and a 6-O-acetyl-beta-D-glucose." +91972183,"Glucosyl-(heptosyl)2-(KDO)2-lipid A is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-(KDO)2-lipid A(6-)." +2574,"Carcinine is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of histamine. It has a role as a crustacean metabolite and an antioxidant. It is a beta-alanine derivative, a monocarboxylic acid amide and a member of imidazoles. It derives from a histamine." +56833467,"Calysolin II is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a resin glycoside and a pentasaccharide derivative. It derives from a tiglic acid and a jalapinolic acid." +25202685,2-carboxylato-D-arabinitol(1-) is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol. +118987286,"1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a dodecanoic acid." +135769217,Hyponitrite(1-) is a nitrogen oxoanion. It is a conjugate base of a hyponitrous acid. It is a conjugate acid of a hyponitrite(2-). +86289287,7-hydroxyisoflavone(1-) is an organic anion that is the major structure at pH 7.3 of 7-hydroxyisoflavone. It is a conjugate base of a 7-hydroxyisoflavone. +71768147,1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as tetracosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine. +21158657,Murideoxycholate is a bile acid anion that is the conjugate base of murideoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a murideoxycholic acid. +11149005,4-hydroxy cinnamyl alcohol diacetate is an acetate ester that is a diester obtained by the formal condensation of the two hydroxy groups of trans-p-coumaryl alcohol with two molecules of acetic acid respectively. It derives from a trans-p-coumaryl alcohol. +46173085,(Z)-3-aminoperacrylic acid is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and an enamine. It derives from an acrylic acid. +86289670,Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-O[CH2]2NH2 is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from an ethanolamine and a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp. +24836820,"(9E)-10-nitrooctadecenoic acid is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a nitro fatty acid and a monounsaturated fatty acid. It derives from an elaidic acid." +81610002,"2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+)." +71768087,"Poly[d(TCC)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of one thymidine residue and two deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages." +11562436,"Cortistatin D is a member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. It is a member of cortistatins, a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a cortistatin C." +15330,"1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate is a propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is a propanoate ester and a tertiary amine." +5361,"Suramin is a member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has a role as a ryanodine receptor agonist, a GABA-gated chloride channel antagonist, a GABA antagonist, an apoptosis inhibitor, an antineoplastic agent, an angiogenesis inhibitor, a purinergic receptor P2 antagonist, an EC 2.7.11.13 (protein kinase C) inhibitor, an antinematodal drug and a trypanocidal drug. It is a member of phenylureas, a secondary carboxamide and a naphthalenesulfonic acid. It derives from a naphthalene-1,3,5-trisulfonic acid." +129011093,"2-hydroxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 2-hydroxy steroid, a steroid glucosiduronic acid and a 17-oxo steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-)." +135562700,Guanylyl-(3'->5')-cytidine is a (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a guanyl ribonucleotide and a (3'->5')-dinucleotide. It is a conjugate acid of a guanylyl-(3'->5')-cytidine(1-). +86289530,1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively; major species at pH 7.3. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from a 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. +53477662,"Dimethylallyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). It derives from an UTP and a prenol." +52944012,6-hydroxy-N-methylmyosmine is a member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+). +46878466,Beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-) is dianion of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate. +11145493,"Ertapenem sodium is the monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required. It has a role as an antibacterial drug. It contains an ertapenem(1-)." +135885225,"Eu(tta)3DEADIT is a europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units. It has a role as a fluorochrome." +3000322,"Scopolamine is a tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has a role as a muscarinic antagonist, an antiemetic, an adjuvant, a mydriatic agent, an antispasmodic drug, an anaesthesia adjuvant, an antidepressant and a metabolite. It is a propanoate ester, an epoxide, a tertiary amino compound and a tropane alkaloid. It derives from a (S)-tropic acid. It is a conjugate base of a scopolamine(1+)." +26741775,"(R,S,S,S)-nebivolol(1+) is an organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R,S,S,S)-nebivolol. It is an enantiomer of a (S,R,R,R)-nebivolol(1+)." +71306323,"Quercetin 4'-O-alpha-L-rhamnopyranosyl-3-O-beta-D-allopyranoside is a quercetin O-glycoside that consists of quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 4' and a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Acacia pennata, it exhibits inhibitory activity against cyclooxygenase 1 and 2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is an alpha-L-rhamnoside and a quercetin O-glycoside. It derives from a beta-D-allose." +46906037,Deaminohydroxyblasticidin S(1+) is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a deaminohydroxyblasticidin S. +247304,"2-hydroxy-17beta-estradiol is a 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2. It has a role as a prodrug, a metabolite, a carcinogenic agent, a human metabolite and a mouse metabolite. It is a 2-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol." +18755618,3-[3-(trifluoromethyl)phenyl]propan-1-ol is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is an organofluorine compound and a member of propan-1-ols. +29986850,Cis-resveratrol 3-O-glucuronide is a stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has a role as a mouse metabolite and a human metabolite. It is a stilbenol and a beta-D-glucosiduronic acid. It derives from a cis-resveratrol. +12019,Pentan-3-amine is a primary aliphatic amine that is pentane substituted by an amino group at position 3. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a pentane. +5460331,CoM-S-S-CoB is an organic disulfide and a S-substituted coenzyme M. It derives from an O-phospho-L-threonine. It is a conjugate acid of a CoM-S-S-CoB(4-). +442158,"Alangicine is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, a pyridoisoquinoline, a polyphenol and an aromatic ether. It derives from a hydride of an emetan." +441145,"Monensin A is a spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has a role as a coccidiostat, an antifungal agent and an ionophore. It is a monocarboxylic acid, a cyclic hemiketal, a spiroketal and a polyether antibiotic." +121225537,"All-trans-3,4-didehydroretinoate(1-) is a monocarboxylic acid anion derived from 3,4-desaturation of beta-ionone ring of all-trans-retinoate; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an all-trans-retinoate." +40468139,(3R)-3-hydroxy-D-aspartate(1-) is a D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3R)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3S)-3-hydroxy-L-aspartate(1-). +46224591,GPL-21 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex It has a role as an antigen. +91972304,(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid is a C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate. +52927225,"1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +56938181,"1-tetradecanoyl-2-[(9Z,12Z)-octadecadienoyl]-3-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycerol is a triacylglycerol 52:7 in which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite." +45266879,"3-[(phenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone is a butan-4-olide having a (phenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester." +70679116,N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine. +123132018,"[(S)-1-acetamidoethyl]phosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a [(S)-1-acetamidoethyl]phosphonic acid." +442222,"Eschscholtzidine is a heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group. It is an isoquinoline alkaloid, a tertiary amine and an organic heteropentacyclic compound." +70679080,N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +71627244,Gamma-linolenoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of gamma-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-sn-glycero-3-phosphate. +9543058,"2,4-dihydroxylamino-6-nitrotoluene is a member of the class of nitrotoluenes that is ortho-nitrotoluene bearing two additional hydroxylamino substituents located at the two positions meta to the nitro group. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines." +5966,"Demarcarium is the bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is a quaternary ammonium ion and a carbamate ester." +11827970,"Diosgenin 3-O-beta-D-glucoside is a sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has a role as a metabolite. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and a spiroketal. It derives from a diosgenin. It derives from a hydride of a spirostan." +121232715,"1-oleoyl-2-isononadecanoyl-3-pentadecanoyl-sn-glycerol is a triacylglycerol 52:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isononadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1." +227798,3-oxocyclopentanecarboxylic acid is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate. +90659802,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid. +56928126,"Beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is an oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)." +57836821,"5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional 18-hydroxy and (5S,6S)-epoxy groups. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate." +91826529,"1-tetradecanoyl-2-decanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and decanoyl respectively. It is a phosphatidylcholine 24:0, a tetradecanoate ester and a decanoate ester." +446922,Asn-Gln is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-glutamine. +49792038,"Mannose-1D-myo-inositol 1-phosphate is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-1D-myo-inositol 1-phosphate(2-)." +3034756,"(S,S)-formoterol is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol." +14160552,"Gibberellin A63 is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +56833752,"(16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a cucurbitacin and a tertiary alpha-hydroxy ketone." +56927883,"GM3 lactam is a lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is an oxaspiro compound, an azaspiro compound, a lactam and a ganglioside derivative." +49859679,"2,5-dihydroxybenzoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,5-dihydroxybenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,5-dihydroxybenzoyl-CoA." +22572548,"Manganese(II) sulfate tetrahydrate is a hydrate that is the tetrahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate." +49792005,2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate(2-) is dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate. +122164872,"10,11-dihydro-12-oxoleukotriene B4(1-) is an icosanoid anion that is the conjugate base of 10,11-dihydro-12-oxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-12-oxoleukotriene B4." +122198190,"Triptotriterpenic acid B is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +51351727,"5-[2-(2-oxoethoxy)ethoxy]-diclofenac is a member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position. It has a role as an allergen. It is a dichlorobenzene and a member of phenylacetic acids. It derives from a diphenylamine and a phenylacetic acid." +102189647,"6-ethyl-2,4-dihydroxy-3,5-dimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively. It is a dihydroxybenzaldehyde and a polyketide." +5289540,"Ubiquinone-7 is a compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units." +21580252,"Diandraflavone is a C-glycosyl compound that is flavone substituted by hydroxy group at position 5, a methoxy group at position 7, a beta-D-glucopyranosyloxy group at position 4' and a beta-D-oliopyranosyl moiety at position 6. Isolated from Drymaria diandra, it exhibits natioxidant activity. It has a role as a metabolite and an antioxidant. It is a C-glycosyl compound, a monomethoxyflavone, a monohydroxyflavone and a glycosyloxyflavone." +45265653,"Buprenorphine hydrochlorie is the hydrochloride salt of buprenorphine. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It contains a buprenorphine." +129011056,"Alpha-D-Rhap4[CH2]5NH2-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoOMe is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a tetrasaccharide derivative." +70678651,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has a role as an epitope. +6971307,(2R)-glufosinate is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has R configuration at position 2. The enantiomer of glufosinate-P. It is an enantiomer of a glufosinate-P. It is a tautomer of a (2R)-glufosinate zwitterion. +10892749,Alpha-L-Fucp-(1->3)-Glcp is a disaccharide that is D-glycopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose. +44176413,"SNIR2(1-) is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is an organosulfonate oxoanion, an indolium ion and a cyanine dye." +25245489,Sym-homospermidinium(3+) is trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3. It is a conjugate acid of a sym-homospermidine. +5462254,N-(carboxymethyl)-D-alanine is a derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen. It is a conjugate acid of a N-(carboxylatomethyl)-D-alanine. +440726,4-oxoglutaramic acid is a 4-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 4-oxoglutaramate. +42254104,"N-isobutyrylglycinate is a monocarboxylic acid anion that is the conjugate base of N-isobutyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isobutyrylglycine." +69469,4-sulfobenzoic acid is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It derives from a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-). +136273333,"Boc-DON-Gln-Ile-Val-OMe is a tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a tetrapeptide, a diazo compound, a methyl ester and a carbamate ester." +71296137,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-DGlcp is an amino pentasaccharide consisting of alpha-D-galactose, beta-D-galactose N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with ((1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is a glucosamine oligosaccharide and an amino pentasaccharide." +25243933,L-lupinic acid zwitterion is zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid. +72193782,"(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-)." +1549120,"Epalrestat is a monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of thiazolidines and a monocarboxylic acid." +236483,(10R)-10-hydroxyundecanoic acid is an (omega-1)-hydroxy fatty acid that is undecanoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid. +145712513,Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-O[CH2]3NH3(+) is a glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It is a glycoside and a primary ammonium ion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. +90658161,3-oxopropanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxopropanoyl-CoA. +53477594,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CONH2 is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is a glycoside, an aliphatic sulfide, a trisaccharide derivative and a monocarboxylic acid amide." +131708356,"Rhizathalene A is a carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores. It is a diterpene, a spiro compound and a carbotricyclic compound." +49803603,"(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has a role as a eukaryotic metabolite. It is an aromatic ketone, a benzenetriol and a dichlorobenzene. It is a conjugate acid of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-)." +23684984,"(S)-lorglumide sodium is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-L-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide sodium." +24621,Molybdate is a divalent inorganic anion obtained by removal of both protons from molybdic acid It has a role as an Escherichia coli metabolite. It is a divalent inorganic anion and a molybdenum oxoanion. It is a conjugate base of a hydrogenmolybdate. +10256,"Indole-3-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles." +70678815,"2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion is major species at pH 7.3. It is a member of sn-glycerol 3-phosphates, a sn-glycerophosphodiester(1-) and a zwitterion. It is an enantiomer of a sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine." +50908216,"Aglaiabbreviatin C is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a methyl ketone." +5463781,"(Z)-dimethomorph is an enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity. It is an aromatic ether, a member of monochlorobenzenes, a morpholine fungicide, a tertiary carboxamide and an enamide." +441200,"(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 2, 4, 5 and 6 (the 4R,5S,6R-stereoisomer). It is a member of cyclohexenones, an enone and an enol. It derives from a cyclohex-2-enone. It is a conjugate acid of a (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate. It is a tautomer of a 3D-3,5/4-trihydroxycyclohexane-1,2-dione." +443564,"Oleandolide is a 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. It is a macrolide, a cyclic ketone, a triol and a spiro-epoxide." +11988267,1-(5-phospho-beta-D-ribosyl)-5'-AMP is an AMP-sugar in which the hydrogen at position 1 of AMP is substituted by a 5-phospho-beta-D-ribosyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-). +56658114,"Ajugatakasin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide." +126456460,"8-amino-8-demethylriboflavin(1-) is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-amino-8-demethylriboflavin." +5460871,L-glutaminate is an optically active form of glutaminate having L-configuration. It is a glutaminate and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamine. It is an enantiomer of a D-glutaminate. +23724626,"2-methyl-1-hydroxypropylthiamine diphosphate is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has a role as a mouse metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate." +104311,"Disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate is an organic sodium salt having 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate as the counterion. It has a role as an iron chelator. It contains a 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate." +86289501,Omega-hydroxyphylloquinone is a member of the class of phylloquinones obtained by hydroxylation of one of the terminal methyl groups of phylloquinone itself. It is a member of phylloquinones and a primary alcohol. +90657244,"1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine. It is an organic molecular entity and a phosphatidylethanolamine 32:2. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine." +14775,"Beryllium oxide is a beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has a role as a carcinogenic agent. It is a beryllium molecular entity and a metal oxide." +5459954,D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate. +5460662,"2,6-diaminopimelate(2-) is a dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid. It has a role as an Escherichia coli metabolite. It derives from a pimelate(2-). It is a conjugate base of a 2,6-diaminopimelic acid." +107970,"Fingolimod is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has a role as an immunosuppressive agent, a prodrug, an antineoplastic agent, a sphingosine-1-phosphate receptor agonist and a CB1 receptor antagonist. It is an aminodiol and a primary amino compound. It is a conjugate base of a fingolimod(1+)." +6950476,(S)-methylsuccinic acid is a 2-methylbutanedioic acid in which the methyl group at position 2 has S-configuration. It is an enantiomer of a (R)-methylsuccinic acid. +5283564,"N-hexadecanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a Mycoplasma genitalium metabolite and a human blood serum metabolite. It is a N-acylsphingosine, a Cer(d34:1) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid." +90659789,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid. +122391282,"Agglomerin F is a butenolide that is the methyl ester of 4-(4-hydroxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-4-oxobutanoic acid It has a role as an Aspergillus metabolite. It is a butenolide, a methyl ester, an enol, an enone, an olefinic compound and a polyketide." +5282152,"Luteolin 7-O-neohesperidoside is a disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antibacterial agent and a metabolite. It is a neohesperidoside, a disaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a luteolin." +14077841,Cholesteryl heptadecanoate is a cholesterol ester obtained by the formal condensation of cholesterol with margaric acid. It has a role as a mouse metabolite. It derives from a heptadecanoic acid. +86289872,"(3R)-3,21-dihydroxyhenicosanoic acid is a dihydroxy monocarboxylic acid that is 21-hydroxyhenicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 21-hydroxyhenicosanoic acid." +11146813,"FR207944 is a triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has a role as an antimicrobial agent, an antifungal agent and a Chaetomium metabolite. It is a triterpenoid saponin, a monocarboxylic acid, an acetate ester and a monosaccharide derivative. It derives from a beta-D-glucose." +25203146,"3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion is a proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine." +11067683,"(10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,14Z)-icosa-5,9,14-trienoic acid having additional (10R)-hydroxy- and (11S,12S)-epoxy groups. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate." +6994841,Threo-5-hydroxy-D-lysine is a 5-hydroxylysine consisting of D-lysine having an (R)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-L-lysine. +132282072,Oscr#1-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#1. It derives from an oscr#1. It is a conjugate acid of an oscr#1-CoA(4-). +439837,L-sorbose 1-phosphate is the L-stereoisomer of sorbose 1-phosphate. It has a role as an algal metabolite. It derives from a L-sorbose. It is a conjugate acid of a L-sorbose 1-phosphate(2-). It is an enantiomer of a D-sorbose 1-phosphate. +51040255,"1,2-diacetyltrichagmalin C is a limonoid that is the 1,2-diacetyl derivative of trichagmalin C. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an acetate ester and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C." +3356,"Flecainide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of piperidines, an organofluorine compound and an aromatic ether. It is a conjugate base of a flecainide(1+)." +54690913,"5-(2'-formylethyl)-4,6-dihydroxypicolinate is a pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid." +440938,Salicin 6-phosphate is a glycoside phosphate that is salicin bearing an O-phospho group at position 6. It derives from a salicin. It is a conjugate acid of a salicin-6-phosphate(2-). +50993828,"2,3-bis(hydroxymethyl)-7-hydroxy-6-methoxy-1-tetralone is a member of the class of tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two hydroxymethyl groups at positions 2 and 4 and a methoxy group at position 6. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a triol, an aromatic ether, a member of phenols, a primary alcohol and a cyclic ketone." +6933154,"N-chloroacetyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-L-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3." +15270795,"N(1),N(8)-bis(coumaroyl)spermidine is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-coumaric acid. It has a role as a plant metabolite. It is an enamide, a polyphenol, a secondary amino compound and a secondary carboxamide. It derives from a spermidine and a trans-4-coumaric acid. It is a conjugate base of a N(1),N(8)-bis(coumaroyl)spermidine(1+)." +25191592,Ala-Ala-Ser is a tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-serine. +71581213,"(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA." +69762915,"(24Z),26-hydroxydesmosterol is a cholestanoid that is desmosterol carrying an additional hydroxy susbstituent at position 26. It has a role as a mouse metabolite and a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 26-hydroxy steroid, a primary allylic alcohol and a C27-steroid. It derives from a desmosterol." +11069398,"Acetoprole is a phenylpyrazole insecticide that is 3-acetyl-1H-pyralole which is substituted at positions 1, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, methylsulfinyl, and amino groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has a role as an acaricide, a nematicide and a GABA-gated chloride channel antagonist. It is a phenylpyrazole insecticide, a sulfoxide, a primary amino compound, a dichlorobenzene, a member of (trifluoromethyl)benzenes and an aromatic ketone." +3388301,"(2,4-dichlorophenoxy)acetate is a chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2,4-D." +24749268,N-oleoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of oleoic acid with the primary amino group of serotonin. It derives from an oleic acid. +71464649,"Ala-Leu-Ala-Pro is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-proline." +240230,"2,6-dimethyl-5-hepten-1-ol is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite. It is a primary alcohol and an olefinic compound." +3036443,2-thiouridine is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue. +53477660,2-methylthio-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. It derives from an adenosine. +56927728,"Alpha-seco-amyrin is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes." +70639,3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine. +134716632,"3beta-hydroxy-15,16-epoxydolabrene is a tricyclic diterpenoid that is 15,16-epoxydolabrene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an epoxide and a tricyclic diterpenoid. It derives from a 15,16-epoxydolabrene." +134160306,"Alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp is a linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6)." +129011061,"(3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate." +10167806,"Quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside is a quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative and a quercetin O-glycoside." +86289617,N-hexadecanoylsphinganine-1-phosphoethanolamine is an N-acylsphinganine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion. +45266860,"Alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-D-manno-Hep is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species. It is an oligosaccharide derivative and a glucosamine oligosaccharide." +4757,"Phenazine is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene." +16795290,4-pyridylacetylglycine is an N-acylglycine in which the acyl group is specified as 4-pyridylacetyl. It is a N-acylglycine and a member of pyridines. +91825569,Alpha-Neup5Ac-(2->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc is a branched amino trisaccharide in which two N-acetyl-alpha-neuraminyl residues are linked (2->3) and (2->6) to an N-acetyl-alpha-D-galactosamine residue. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide. +138388114,"3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is a carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is an aromatic ketone, a member of monochlorobenzenes, a sulfone, a carbobicyclic compound and an enol." +49791951,N-acetyl-L-gamma-glutamyl phosphate(3-) is trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-gamma-glutamyl phosphate. +124518515,"Leukotriene E4 methyl ester is the methyl ester of leukotriene E4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene E4 methyl ester is a more lipid-soluble form of leukotriene E4. It is a leukotriene and a methyl ester. It derives from a leukotriene E4." +122164820,"(RC,RS)-sulfoxaflor is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,SS)-sulfoxaflor." +6857385,O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine is a derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion. +11966279,Isotellurocyanic acid is a hydracid. It is a conjugate acid of a tellurocyanate. It is a tautomer of a tellurocyanic acid. +38363979,"Notoamide S is a notoamide that is 2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-en-1-yl)-1H-indol-6-ol which has been substituted at position 3 by a [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group. Isolated from a mussel-derived Aspergillus species. The precursor of notoamide E. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a member of hydroxyindoles." +11966295,2-hydroxybenzoyl-CoA is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybenzoic acid. It derives from a benzoyl-CoA and a salicylic acid. It is a conjugate acid of a 2-hydroxybenzoyl-CoA(4-). +126456498,17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 3-glucosiduronic acid. +56597214,"Griffithane B is a dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a dimethoxybenzene and a polyphenol." +643962,"1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-)." +70697721,"15-O-propionylbruceolide is a quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a triol. It derives from a bruceolide." +1898724,"2-propyn-1-yl 2,4,6-tribromophenyl phthalate is a phthalate ester that is the mixed diester obtained by the formal condensation of carboxy groups of phthalic acid with hydroxy groups of 2,4,6-tribromophenol and prop-2-yn-1-ol respectively. It is an organobromine compound, a phthalate ester and a terminal acetylenic compound. It derives from a 2,4,6-tribromophenol and a prop-2-yn-1-ol." +71448912,"(9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-)." +42604343,"Lyratol D is a sesquiterpene lactone that is butan-4-olide substituted by geminal methyl groups at position 5 and a 4-hydroxy-2,6-dimethylbenzyl group at position 4. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a butan-4-olide, a member of phenols and a sesquiterpene lactone." +86289115,Alpha-NADP(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of alpha-NADP(+); major species at pH 7.3. It is a conjugate base of an alpha-NADP(+). +42008,"Cefmetazole is a second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has a role as an antibacterial drug. It is a conjugate acid of a cefmetazole(1-)." +135507538,"Beta-aminoorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol, a member of resorcinols and an aromatic amine." +70697951,"Platencin A3 methyl ester is a polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A3." +24489,Sodium dithionite is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionite(2-). +91826537,KGKGKGKGKGENPVVHFFFNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue. +145864743,Rubrofusarin B(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin B. +56927894,3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is a linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino trisaccharide. +795700,"N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide is a carbohydrazide. It has a role as an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It derives from a benzohydrazide." +5053,Resmethrin is a member of furans and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid. +53477592,Alpha-D-Gal-(1->4)-alpha-D-Gal-OMe is a methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose. +91845789,"D-Galp-(1->4)-D-GlcpNAc is an amino disaccharide consisting of a D-galactopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. The configuration of the anomeric centre of each residue is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-D-glucosamine." +45266847,"Biperiden hydrochloride is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic and an antiparkinson drug. It is a hydrochloride, a member of piperidines and a tertiary alcohol. It contains a biperiden." +123631,"Gefitinib is a member of the class of quinazolines that is quinazoline which is substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes, a secondary amino compound, a tertiary amino compound, a member of quinazolines and a member of morpholines." +91846602,Alpha-L-Fucp-(1->6)-[beta-D-Galp-(1->4)]-2-beta-D-GlcpNAc is an aminotrisaccharide that is N-acetyllactosamine in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranosyl derivative. It is a member of acetamides and an amino trisaccharide. It derives from a N-acetyllactosamine. +56945145,"1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone is an N-acylpiperidine that is N-acetyl 4-(1,3-thiazol-2-yl)piperidine in which the thiazole ring is substituted at position 4 by a 5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl group and in which one of the hydrogens of the acetyl group is replaced by a 5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl group. It is a N-acylpiperidine, a member of 1,3-thiazoles, a member of pyrazoles, an organofluorine compound, an isoxazoline and a tertiary carboxamide." +70678700,"Ansaetherone is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has a role as a metabolite and a radical scavenger. It is a member of phenols, a glycoside, a lactam, a macrocycle and a monosaccharide derivative." +136181832,S-inosyl-L-homocysteine zwitterion is zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-inosyl-L-homocysteine. +9846431,"Xestospongin C is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid." +1561,2-heptyl-4-hydroxyquinoline N-oxide is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is a monohydroxyquinoline and a quinoline N-oxide. +91828236,"(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid." +132282503,Oscr#3-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#3-CoA; major species at pH 7.3. It is a conjugate base of an oscr#3-CoA. +71581219,N-tetracosanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base. +124202396,"5-amino-1-benzoylimidazole-4-carbonitrile is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a N-acylimidazole." +159969,"Acrovestone is a polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. It has a role as a plant metabolite, an antioxidant and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of acetophenones, a polyphenol, an aromatic ether and an olefinic compound." +54746226,Stipitaton-4-olate is conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a stipitatonic acid. +71627268,"(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA." +15443,"Azaperone is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has a role as an antipsychotic agent and a dopaminergic antagonist. It is a N-arylpiperazine, a N-alkylpiperazine, an aminopyridine, a tertiary amino compound, a member of monofluorobenzenes and an aromatic ketone." +9846221,Sophoradiol is a pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane. +51041525,Plakortolide K is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound. +71464634,"Asp-Trp-Trp-Val is a tetrapeptide composed of L-aspartic acid, two L-tryptophan units and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-tryptophan and a L-valine." +3001028,Estrone 3-sulfate is a steroid sulfate that is the 3-sulfate of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a steroid sulfate. It derives from an estrone. It is a conjugate acid of an estrone 3-sulfate(1-). It derives from a hydride of an estrane. +25104578,"3-linalylflaviolin is a hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has a role as a bacterial xenobiotic metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 3-linalylflaviolin-2-olate." +25137934,"Cascade yellow is a pyridinium ion, an arenesulfonate oxoanion, a pyrrolidinone and a member of 1,3-oxazoles. It has a role as a fluorochrome." +51351741,Alpha-L-Rhap-(1->2)-beta-D-Galp-(1->4)-beta-L-Rhap is a trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose. +11953817,3-aci-nitropropanoic acid is an aci-nitro compound resulting from the tautomerisation of the nitro group of 3-nitropropanoic acid. It is a conjugate acid of a 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) and a 3-aci-nitropropanoate. It is a tautomer of a 3-nitropropanoic acid. +4169,"2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide is an organochlorine compound that is 2-chloroacetamide substituted by a (2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl) group at the nitrogen atom. It is an aromatic amide, an ether, a member of benzenes and an organochlorine compound." +13676,"Fonofos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical." +112072,Anserine is a dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. It has a role as an animal metabolite and a mouse metabolite. It is a beta-alanine derivative and a dipeptide. It is a tautomer of an anserine zwitterion. +56927689,"1,2-distearoylphosphatidylethanolamine zwitterion is a phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine. It has a role as a human metabolite. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine." +6438938,"18-hydroxy-18-oxo-dinorleukotriene B4 is an octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. It has a role as a metabolite. It derives from a leukotriene B4." +5748360,"5alpha-pregnane-3beta,20alpha-diol disulfate is a steroid sulfate that is 5alpha-pregnane-3beta,20alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3beta,20alpha-diol disulfate anion and a 5alpha-pregnane-3beta,20alpha-diol disulfate(2-)." +150959,"6-azauridine 5'-monophosphate is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of uridine 5'-monophosphate. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a N-glycosyl-1,2,4-triazine and a nucleoside monophosphate analogue. It derives from a 6-azauridine. It is a conjugate acid of a 6-azauridine 5'-monophosphate(2-)." +53239761,"Gly-Gln-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +86289766,"Mbas#3 is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid." +5460773,D-prolinate is an optically active form of prolinate having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-proline. It is an enantiomer of a L-prolinate. +10596625,"N-arachidonoyl-L-serine is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has a role as a cannabinoid receptor agonist, a vasodilator agent, a pro-angiogenic agent, a neuroprotective agent and a mammalian metabolite. It derives from an arachidonic acid and a L-serine. It is a conjugate acid of a N-arachidonoyl-L-serine(1-)." +6098,"Cloxacillin is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It derives from an oxacillin. It is a conjugate acid of a cloxacillin(1-)." +16019994,Thallium-203 is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium. +5316774,"Polygonimitin B is a xanthone glycoside that is 9H-xanthene substituted by a hydroxy group at position 3, methyl groups at positions 6 and 7, an oxo group at position 9 and a beta-D-glucopyranosyloxy group at position 1. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of phenols, a xanthone glycoside and a monosaccharide derivative." +44224047,Tetradecaprenyl diphosphate is a polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +222865,"5alpha-androstane-3,17-dione is the 5alpha-stereoisomer of androstane-3,17-dione. It has a role as a mouse metabolite. It is a 3-oxo-5alpha-steroid and an androstane-3,17-dione." +53731414,"(S)-3,4-dihydroxy-2-oxobutanoic acid is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the S-enantiomer). It is a dihydroxy monocarboxylic acid, a 2-oxo monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoic acid." +25068,Isopropyl dodecanoate is a fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a dodecanoic acid. +6623,"Bisphenol A is a bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. It has a role as a xenoestrogen, an environmental contaminant, a xenobiotic and an endocrine disruptor." +56927913,"Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide." +92425,"Flumioxazin is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound." +335,O-cresol is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. +76406,N-acetyl-beta-alanine is the N-acetyl derivative of beta-alanine. It is a N-acetyl-amino acid and a beta-alanine derivative. It is a conjugate acid of a N-acetyl-beta-alaninate. +72193639,"Delphinidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a beta-D-glucoside, a cinnamate ester and a polyphenol. It derives from a delphinidin and a cis-4-coumaric acid." +56927933,"Avermitilol is a carbotricyclic compound that consists of decahydro-1H-1H-cyclopropa[a]naphthalene bearing four methyl substituents at position 1, 1, 3a and 7 as well as a hydroxy substituent at position 4 (the (1aR,3aS,4S,7R,7aS,7bR)-diastereomer). It is a sesquiterpenoid, a carbotricyclic compound and a secondary alcohol." +18614,"Methyl 4-aminobutanoate is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a primary amino compound, an amino acid ester and a methyl ester. It derives from a gamma-aminobutyric acid." +14891,10-undecenoate is an undecenoate that is the conjugate base of 10-undecenoic acid. It has a role as a plant metabolite. It is a conjugate base of a 10-undecenoic acid. +11719580,"6'-coumaroyl-1'-O-[2-(3,4-dihydroxyphenyl)ethyl]-beta-D-glucopyranoside is a cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with 2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside. It is a phenolic glycoside derivative obtained from the aerial parts of Globularia alypum and exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and a member of catechols. It derives from a trans-4-coumaric acid." +91587,"Probenazole is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a 1,2-benzisothiazole, an aromatic ether, a sulfone and a benzothiazole fungicide. It derives from a saccharin." +8003,Pentane is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane. +5282146,"2,3-dihydroxy-trans-cinnamic acid is a 2,3-dihydroxycinnamic acid. It has a role as an Escherichia coli metabolite. It derives from a trans-cinnamic acid. It is a conjugate acid of a 2,3-dihydroxy-trans-cinnamate." +70678639,"Ins-1-P-Cer(d18:0/24:0)(1-) is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base, or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/24:0)." +25202874,2-methylserine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3 It is a tautomer of a 2-methyl-DL-serine. +153005,Tyramine sulfate is an aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is an aryl sulfate and a primary amino compound. It derives from a tyramine. It is a tautomer of a tyramine sulfate zwitterion. +53477460,"5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate." +11966267,"(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid is a 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a human metabolite. It derives from a (S)-1-pyrroline-5-carboxylic acid. It is a conjugate acid of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate. It is an enantiomer of a (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid." +126556,"16-hydroxytriptolide is a tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is a gamma-lactone, an epoxide, a secondary alcohol, a tetracyclic diterpenoid, a primary alcohol and a diol." +20848971,"3beta,12alpha-dihydroxy-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid." +5280363,"Prostaglandin F2alpha is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins Falpha and a monocarboxylic acid. It is a conjugate acid of a prostaglandin F2alpha(1-)." +137333904,"Beta-alanyl-L-argininium is a peptide cation that is the conjugate acid of beta-alanyl-L-arginine, arising from the deprotonation of the carboxy group and protonation of both the primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-arginine." +66541,"Toxoflavin is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It has a role as an antineoplastic agent, a toxin, a Wnt signalling inhibitor, an apoptosis inducer, a bacterial metabolite, an antibacterial agent and a virulence factor. It is a pyrimidotriazine and a carbonyl compound. It derives from a reumycin." +175805,"(S)-ropivacaine is a piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a ropivacaine." +40490676,"(5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate." +36833,"Bumadizone calcium is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone(1-)." +71627236,"2-N-acetyl-alpha-D-glucosaminopyranosyl-(1->3)-2-N-acetyl-6-(5-aminopentyl phosphoryl)-alpha-D-glucosaminopyranosyl-(1->2)-(2R)-3-hydroxypropanoate is a disaccharide derivative consisting of an N-acetyl-alpha-D-glucosaminyl residue linked (1->3) to an alpha-D-glucoside residue, the anomeric carbon of which is linked to O-2 of D-glyceric acid and the O-6 of which is connecteded via a phospho linkage to a 5-aminopentyl group." +7463,"P-cymene is a monoterpene that is toluene substituted by an isopropyl group at position 4. It has a role as a plant metabolite, a volatile oil component and a human urinary metabolite. It is a member of toluenes and a monoterpene." +51651467,"(4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid." +5378284,"Decussatin is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a member of phenols." +53239737,"Gly-Hle-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +25246217,All-trans-hexaprenyl diphosphate(3-) is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-hexaprenyl diphosphate. +123794,"CGP-42112A is a hexapeptide consisting of L-tyrosine, L-lysine, L-histidine, L-proline and L-isoleucine amino acid residues coupled in sequence and in which the amino group of the L-tyrosyl residue is substituted by a (pyridin-3-ylcarbonyl)nitrilo group and in which the L-lysyl side chain amino group is substituted by a {N(2)-[(benzyloxy)carbonyl]-L-arginyl}nitrilo group. It is a potent angiotensin II receptor type 2 (AT2 receptor) agonist. It has a role as an angiotensin receptor agonist, a vasodilator agent, an antineoplastic agent, an anti-inflammatory agent and a neuroprotective agent. It is an oligopeptide, a benzyl ester and a pyridinecarboxamide." +9978057,"Fukanefuromarin D is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid." +86289626,"(9Z,12Z)-pentadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-pentadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-pentadecadienoyl-CoA(4-)." +5460305,Glycyrrhizinate(3-) is a tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. It is a conjugate base of a glycyrrhizinic acid. +14704021,"Phytochelatin 2 is a phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and a pentapeptide." +7009551,Phe-Arg(1+) is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg. +121596241,"7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7alpha,12alpha-3-oxochol-4-en-24-oic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-)." +5282742,"Trans-2-pentadecenoic acid is a pentadecenoic acid in which the olefinic double bond is at position 2 and has E configuration. It is a pentadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid." +70678670,Gamma-L-glutamylbutirosin B(3+) is a primary ammonium ion obtained by protonation of the four amino groups and deprotonation of the carboxy group of gamma-L-glutamylbutirosin B; major species at pH 7.3. It derives from a neamine(4+). It is a conjugate acid of a gamma-L-glutamylbutirosin B. +76958644,"Oligomycin C is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a tetrol and a diketone." +6993110,Val-Gly zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly. It has a role as a metabolite. It is a tautomer of a Val-Gly. +10910100,Methyl beta-(acetylthio)isobutyrate is a methyl ester derived from beta-(acetylthio)isobutyric acid. It is a methyl ester and a thioacetate ester. It derives from an isobutyric acid. +71581220,"(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA." +86289782,Oscr#22 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 13-hydroxytridecanoic acid. It is a conjugate acid of an oscr#22(1-). +9547166,"1,2-dicapryl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1,2-dicapryl-sn-glycero-3-phosphate(2-)." +72551481,"(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA(4-)." +12581,3-phenylpropionitrile is a nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. It is a nitrile and a member of benzenes. It derives from an acetonitrile. +21636336,Strospeside is a cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. It derives from a gitoxigenin. +139064,N-cyclohexylpyrrolidine is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a cyclohexyl group. +50900597,"(+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols." +52937281,"Phomalevone C is a biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent and a fungal metabolite. It is a biaryl, a polyphenol, a polyketide and a member of xanthones." +91820144,"5-epi-valiolone 7-phosphate is a member of the class of cyclitols that is 5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a phosphate monoester. It derives from a 5-epi-valiolone. It is a conjugate acid of a 5-epi-valiolone 7-phosphate(2-)." +131841454,2alpha-hydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has a role as a plant metabolite. +46832173,"11-hydroxyferruginol is an abietane diterpenoid that is ferruginol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid and a member of catechols. It derives from a ferruginol." +135398701,7-methylguanosine 5'-phosphate(1+) is a purine ribonucleoside 5'-monophosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(7)-methylguanosine 5'-phosphate. +56945144,"Picarbutrazox is an oxime O-ether that is the (Z)-oxime derivative of 1-methyl-1H-tetrazol-5-yl phenyl ketone in which the hydrogen of the hydroxy group has been replaced by the N-tert-butoxycarbonyl derivative of a [6-(Boc-amino)pyridin-2-yl]methyl group. It is a novel fungicide developed for use on cereals. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of tetrazoles, a member of pyridines, an oxime O-ether and a carbamate fungicide." +70678952,"CMP-N,N-diacetyllegionaminate(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of carboxy and phosphate groups of CMP-N,N-diacetyllegionaminate; major species at pH 7.3. It is a conjugate base of a CMP-N,N-diacetyllegionaminic acid." +86583432,Isomyristoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA. It is a conjugate base of an isomyristoyl-CoA. +126569,"3-(5-fluorouracil-1-yl)-L-alanine is an alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively). It has a role as an AMPA receptor agonist. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil." +6400641,"Zarzissine is a organonitrogen heterocyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an amino group at position 2. A guanidine alkaloid isolated from Anchinoe paupertas, it exhibits cytotoxic activity against human and murine tumor cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and an organonitrogen heterocyclic compound." +44140604,"Ir(Cs)2(acac) is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an organoiridium compound and an iridium coordination entity." +7520,Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It derives from a thiophenol. +25229584,"3-oxodocosanoyl-CoA is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It derives from a 3-oxodocosanoic acid. It is a conjugate acid of a 3-oxodocosanoyl-CoA(4-)." +443586,"(S)-3,5-dihydroxyphenylglycine is a glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups. It is a member of resorcinols and a non-proteinogenic L-alpha-amino acid. It derives from a L-alpha-phenylglycine. It is a tautomer of a (S)-3,5-dihydroxyphenylglycine zwitterion." +86289137,DTDP-N-hydroxy-beta-L-evernosamine is a dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a dTDP-sugar and a member of hydroxylamines. It is a conjugate acid of a dTDP-N-hydroxy-beta-L-evernosamine(2-). +13003,2-methylpyrrolidine is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a methyl group at position 2. It has a role as a plant metabolite. +53493583,Fatsicarpain E is a pentacyclic triterpenoid that is olean-18-ene substituted by alpha-hydroxy groups at positions 3 and 11 respectively and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane. +38356815,"(2R,3S)-glycosmisic acid is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It derives from a ferulic acid. It is a conjugate acid of a glycosmisate. It is an enantiomer of a (2S,3R)-glycosmisic acid." +132282483,Oscr#32-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is a conjugate base of an oscr#32-CoA. +86289509,"Alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino hexasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +25203820,"1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium is conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group. It is a conjugate acid of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline." +3146261,"2-carbomethoxy-9,10-anthraquinone is an anthraquinone that is 9,10-anthraquinone substituted by a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an anthraquinone, an aromatic ester and a methyl ester." +46936304,"(2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion." +70698386,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope. +86289372,Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-) is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine. +184102,"Isotanshinone IIB is a diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a primary alcohol, a diterpenoid and a member of p-quinones." +135533978,"Cytoporphyrin is a cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins. It is a conjugate acid of a cytoporphyrinate." +11234049,"Tedizolid is a member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a drug metabolite and a protein synthesis inhibitor. It is a member of pyridines, a member of tetrazoles, an organofluorine compound, an oxazolidinone, a primary alcohol and a carbamate ester." +91825714,Lenvatinib(1+) is a quinolinium ion obtained by protonation of the quinoline nitrogen of lenvatinib. It is a conjugate acid of a lenvatinib. +15624,2-allylphenol is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical. +447876,"Devancoaminyl vancomycin is a glycopeptide that is vancomycin lacking the vancoaminyl residue. It has a role as an antimicrobial agent and a bacterial metabolite. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a tautomer of a devancoaminyl vancomycin zwitterion." +45480567,2-phospho-L-lactate is the dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid. It is a carboxylic acid dianion and an organophosphate oxoanion. It is a conjugate base of a 2-phospho-L-lactic acid. +445354,All-trans-retinol is a retinol in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a human metabolite and a mouse metabolite. It is a retinol and a primary allylic alcohol. +86289274,"(2E,9Z)-octadecadienoyl-CoA is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9Z)-octadecadienoyl-CoA(4-)." +114948,Dihydro-alpha-ergocryptine is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from an alpha-ergocryptine. It derives from a hydride of an ergotaman. +46173228,Alpha-L-galactose 1-phosphate is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of an alpha-L-galactose 1-phosphate(2-). +11617875,"Rotiorinol A is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone and an organic heterotricyclic compound." +86289866,"(3R)-3,15-dihydroxypentadecanoic acid is a dihydroxy monocarboxylic acid that is 15-hydroxypentadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 15-hydroxypentadecanoic acid." +70679149,(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2Z)-2-sulfanylpent-2-enedioic acid. It is a conjugate acid of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-). It is a tautomer of a 4-carboxy-2-thioxobutanoyl-CoA. +644013,"O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has a role as an epitope. It is a tropane alkaloid, a methyl ester and a phosphonic ester. It derives from an ecgonine methyl ester." +12001894,"(3beta)-3,27-dihydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is a pentacyclic triterpenoid, a monocarboxylic acid and a diol. It derives from a hydride of an oleanane." +92042786,Alpha-D-sedoheptulopyranose 7-phosphate is a ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose having a phosphate group at the 7-position. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of an alpha-D-sedoheptulopyranose 7-phosphate(2-). +21453,"Diaveridine is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has a role as an antiparasitic agent and a drug allergen." +442611,"Isoscoparin is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a C-glycosyl compound. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate." +46878499,N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. +14191199,"Yucalexin P8 is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene." +91851078,Alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 4 have each been converted to the corresponding alpha-D-glucopyranosyl derivative. It derives from a maltose and a nigerose. +119058202,"(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate." +688594,"(R)-tetrahydropapaverine is a benzylisoquinoline alkaloid that is (R)-norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups. It is an aromatic ether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, a polyether and a secondary amino compound. It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-tetrahydropapaverine(1+)." +165879,2-hydroxy-5-nitrophenyl hydrogen sulfate is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is a member of 4-nitrophenols and an aryl sulfate. It derives from a 4-nitrocatechol. +14957,"Antimycin A is a nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison. It has a role as a mitochondrial respiratory-chain inhibitor and an antifungal agent. It is a macrodiolide, a member of formamides, a member of benzamides and a member of phenols." +25203368,Quercetin 3-O-beta-D-glucopyranoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucopyranoside. +439293,DTDP-4-dehydro-6-deoxy-L-mannose is a dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-L-mannose(2-). +11546269,"Glycyrrhizol A is a member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a polyphenol, a member of coumestans and an aromatic ether." +443494,Gibberellin A53 aldehyde is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A53. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A53. +14206111,3-(isothiocyanatomethyl)-1-methoxyindole is a member of the class of indoles that is 1H-indole carrying methoxy and isothiocyanatomethyl substituents at positions 1 and 3 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a member of indoles. +9700,DTMP is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine. +5284607,"Phylloquinone is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a vitamin, a cofactor, a plant metabolite and a human metabolite." +5326150,"Nostocarboline is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an organochlorine compound, an organic cation and an alkaloid." +978,"4-aminobenzoic acid is an aminobenzoic acid in which the amino group is para to the carboxy group. It has a role as an Escherichia coli metabolite, a plant metabolite and an allergen. It derives from a benzoic acid. It is a conjugate acid of a 4-aminobenzoate." +28061,"Ornidazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound." +17748672,Teicoplanin A2-4 is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite. +134825942,Neurotensin (1-7) is a 7 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-7)(1-). +5565,"2,2,2-tetramine is a polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. It is a tetramine and a polyazaalkane." +56601653,"Clethroidoside A is a triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a trisaccharide derivative. It derives from a primulagenin A. It derives from a hydride of an oleanane." +11488186,"Ceratamine A is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an alkaloid, an organic heterobicyclic compound, an aromatic ether, a cyclic ketone, a tertiary amine and a secondary amino compound." +70678907,"Alpha-D-GalpNAc-(1->4)-[alpha-D-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino tetrasaccharide." +72362,Glu-Glu-Glu is a tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid. +6950514,L-2-aminopentanoic acid zwitterion is an L-alpha-amino acid zwitterion obtained from L-2-aminopentanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a L-2-aminopentanoic acid. +28125555,(S)-4-hydroxy-1-pyrroline-2-carboxylic acid is a 4-hydroxy-1-pyrroline-2-carboxylic acid in which the 4-hydroxy group has S-configuration. It is a conjugate acid of a (S)-4-hydroxy-1-pyrroline-2-carboxylate. +5354263,Ethyl (2Z)-but-2-enoate is a but-2-enoate ester obtained by the formal condensation of isocrotonic acid with ethanol. It has a role as a metabolite. It derives from an isocrotonic acid. +2770,Platinum dichloride is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst. +5288972,Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising five N-acetylglucosaminyl residues linked beta(1->4). It has a role as an epitope. It is an amino pentasaccharide and a member of acetamides. +135889289,"PNCMB is an arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury. It is a monocarboxylic acid, an arylmercury compound and a benzylpenicillenic acid." +11673085,Lorcaserin hydrochloride is a hydrochloride obtained by reaction of lorcaserin with one equivalent of hydrochloric acid. Used as an anti-obesity drug. It has a role as a serotonergic agonist and an appetite depressant. It contains a lorcaserin(1+). +122164816,(S)-imazapyr-isopropylammonium is an organoammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapyr with isopropylamine. It contains an isopropylaminium and a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr-isopropylammonium. +131708347,"2-hydroxy-3-methylundecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylundecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylundecanoyl-CoA(4-)." +176479,"2'-sulfooxytriclocarban is a phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas." +10763962,"Remangiflavanone A is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones." +7016063,Beta-Asp-Leu is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and a leucine. +439415,S-adenosylmethioninamine is the S-adenosyl derivative of methioninamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a sulfonium compound and a member of adenosines. It derives from a 3-methylthiopropylamine. It is a conjugate base of a S-adenosylmethioninaminium. +137333887,"3-(phenethylamino)-butan-2-one(1+) is major species at pH 7.3 It is a member of benzenes, a methyl ketone, a secondary amino compound and a volatile organic compound. It is a conjugate acid of a 3-(phenethylamino)-butan-2-one." +5813154,Ubiquinol-6 is a ubiquinol in which the polyprenyl substituent is hexaprenyl. It has a role as a Saccharomyces cerevisiae metabolite. It is an ubiquinol and a polyprenylhydroquinone. +25245916,"Valienone 7-phosphate is a hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. It is a member of cyclohexenones, an enone, a triol and a hydroxyalkyl phosphate. It derives from a valienone." +19773,"Farnesane is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is a sesquiterpene and an alkane." +443402,"(-)-echitovenine is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heteropentacyclic compound, an acetate ester, a methyl ester, a tertiary amino compound and an enamine. It is a conjugate base of a (-)-echitovenine(1+)." +2808383,"Ethyl 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is a member of pyrazoles, an organofluorine compound, a sulfonamide, a member of monochlorobenzenes and an ethyl ester." +23676745,"Potassium sorbate is a potassium salt having sorbate as the counterion. It has a role as an antimicrobial food preservative. It contains an (E,E)-sorbate." +54682938,"Rolitetracycline is a derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antiprotozoal drug and a prodrug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone." +16887,"Fast green FCF is an organic sodium salt having 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate as the counterion. Used as a substitute for Light green SF yellowish in Masson's trichrome as it is less likely to fade, and is more brilliant in colour. Also used as a food colouring agent. It has a role as a histological dye, a fluorochrome and a food colouring. It contains a Fast green FCF(2-)." +91972206,"(4E,6E)-3-hydroxydeca-4,6-dienoate is a hydroxy monocarboxylic acid anion that is the conjugate base of (4E,6E)-3-hydroxydeca-4,6-dienoic acid. It has a role as a metabolite. It is a conjugate base of a (4E,6E)-3-hydroxydeca-4,6-dienoic acid." +22053309,4-hydroxyprolinate is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is a conjugate base of a 4-hydroxyproline. +101868140,Beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. +19756,"Fuberidazole is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide." +31261,Acetylacetone is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate. +5281648,Hypolaetin is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It derives from a luteolin. +135408659,"Simazine-2-hydroxy is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound." +5280641,Vitexin 2''-O-beta-D-glucoside is a disaccharide derivative that is the 2''-O-glucosyl derivative of vitexin. It is a C-glycosyl compound and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-D-glucoside(1-). +52921588,N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine is a branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine. +8081,"1,3,5-trioxane is a saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a trioxane and a saturated organic heteromonocyclic parent." +4748,"Perphenazine is a phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines, a N-alkylpiperazine, a N-(2-hydroxyethyl)piperazine and an organochlorine compound. It derives from a hydride of a 10H-phenothiazine." +5202,"Serotonin is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound, a member of phenols, a member of hydroxyindoles and a member of tryptamines. It derives from a tryptamine. It is a conjugate base of a serotonin(1+)." +156414,"Canertinib is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, an organofluorine compound, a member of morpholines and a member of monochlorobenzenes." +197162,Neomycin B sulfate is the aminoglycoside sulfate salt that is the sulfate salt of neomycin B; a component of neomycin sulfate. It contains a framycetin. +72551579,"20-HEPE is a HEPE obtained by hydroxylation at position 20 of all-cis-5,8,11,14,17-icosapentaenoic acid. It is a HEPE and a homoallylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 20-HEPE(1-)." +439680,Beta-D-mannose is a D-mannopyranose in which the anomeric centre has beta-configuration. It has a role as an epitope. It is an enantiomer of a beta-L-mannose. +11883891,Pectate is an polyanionic polymer obtained by global deprotonation of the carboxy groups of pectin. It has a role as a plant metabolite. It is a conjugate base of a pectin. +3505109,"4-nitrocatechol is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate." +24883465,"6-methylprednisolone is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone." +124202363,"3-methyl-4-[(4'-methyl[2,2'-bipyridin]-4-yl)imino]but-2-en-2-amine is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and 3-amino-2-methylbut-2-en-1-imino groups. It is a member of bipyridines, an imine and an enamine." +70769,1-phenylpyrazole is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of pyrazoles and a member of benzenes. It derives from a hydride of a 1H-pyrazole. +121232678,"H2N-NLFQVVHNSYNRPAYSP-N-[2-({5-[(2-{[alpha-L-Rhap-(1->3)-beta-D-Glcp]oxy}ethyl)sulfinyl]pentanoyl}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]-G-NH2 is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain." +139072,"7-nitrobenzoxadiazole-6-aminohexanoic acid is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively. It has a role as a fluorochrome. It is a benzoxadiazole, a C-nitro compound, a secondary amino compound and an epsilon-amino acid." +3036931,"Isobutyryl-CoA is a short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and an isobutyric acid. It is a conjugate acid of an isobutyryl-CoA(4-)." +91852563,Beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-beta-D-Glcp is a glucotriose that is beta-D-glucose in which the hydroxy groups at positions 2 and 4 have each been converted to the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glucotriose. +70789026,Ins-1-P-Cer(d18:0/14:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine. +6261723,"Rataniaphenol II is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols." +622222,"Piperlactam S is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is an organic heterotetracyclic compound, an aromatic ether, a gamma-lactam, a phenol and an alkaloid." +146014740,"N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a trisaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a trisaccharide derivative and a member of biotins." +51351780,Beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +70678897,"Icatibant acetate is an acetate salt obtained by combining icatibant with acetic acid. Used for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a beta-adrenergic antagonist, a bradykinin receptor antagonist and a peptidomimetic. It contains an icatibant." +102401842,"2-(4-tert-butylphenyl)-3-hydroxy-3-(1,3,4-trimethyl-1H-pyrazol-5-yl)acrylonitrile is a member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has a role as an agrochemical and an acaricide. It is a nitrile, a member of pyrazoles, an enol and a member of benzenes." +91820530,"Cytosylglucuronate is a carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a cytosylglucuronic acid." +56927738,"N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-cysteine derivative." +91828216,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino nonasaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->6) and (1->4), to the D-galactose residue nearest to the reducing end of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl unit, and with also an L-alpha-fucosyl residue linked (1->3) to the N-acetyl-beta-D-glucosamine residue nearest to the reducing end. It is an amino nonasaccharide and a glucosamine oligosaccharide." +115084,"4-oxo-4-(pyridin-3-yl)butanal is a member of the class of butanals that is succinic semialdehyde in which the hydroxy group of the carboxylic acid function is replaced by a pyridin-3-yl group. It is a member of butanals, a member of pyridines and an aromatic ketone." +137333852,"4-O-({poly[3-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[3-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer." +101814,Triethanolamine hydrochloride is a hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride. It has a role as a surfactant. It contains a triethanolammonium. +56837455,Beta-D-galactosyl-(1<->1')-sphinganine is a glycosylsphingoid in which a beta-D-galactosyl residue is attached to the primary hydroxyl group of sphinganine. It is a conjugate base of a beta-D-galactosyl-(1<->1')-sphinganine(1+). +16743552,"1-(2-oxindole-3-acetyl)-beta-D-glucose is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 2-oxindole-3-acetic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an Arabidopsis thaliana metabolite. It is an O-acyl carbohydrate, a beta-D-glucoside and a member of oxindoles. It derives from a 2-oxindole-3-acetic acid." +135857566,"8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-{2-[2-(ethoxycarbonyl)phenyl]diazenyl}dipyrrin-1(10H)-one is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is an azo compound and a member of dipyrrins." +86583433,"Isomyristoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isomyristic acid. It is a conjugate acid of an isomyristoyl-CoA(4-)." +91341182,Drilodefensin 1 is an arenesulfonic acid that is furan-3-sulfonic acid carrying hexyl and ethyl substituents at positions 2 and 5 respectively. It has a role as a nematode metabolite and a protective agent. It is a member of furans and an arenesulfonic acid. +52952642,"Nigrasin A is an extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol." +3828,"Khellin is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a vasodilator agent, a bronchodilator agent, an anti-asthmatic agent and a cardiovascular drug. It is an organic heterotricyclic compound, an oxacycle and a furanochromone." +118796890,Alectinib(1+) is an organic cation obtained by protonation of alectinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alectinib. +11080426,Diphthine is a quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring. It is a conjugate acid of a diphthinate. +91859487,"Alpha-D-GlcpNAc-(1->3)-[beta-D-Manp-(1->4)]-D-Galp is a branched amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-Galp." +25245635,"Ditrans,polycis-undecaprenyl phosphate(2-) is dianion of ditrans,polycis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-undecaprenyl phosphate." +114843,"Intermedine is a carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid. It is a member of pyrrolizines, an azabicycloalkane and a carboxylic ester." +443090,"17beta-estradiol 17-glucosiduronate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 17-glucosiduronic acid." +86290013,"4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate is an aryl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a member of phenols. It derives from a paracetamol sulfate. It is a conjugate acid of a 4-(acetylamino)-3-hydroxyphenyl sulfate." +3032771,"Benfotiamine is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It derives from a thiamine(1+)." +86583502,7-demethylmitomycin A(1-) is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin A. It is a conjugate base of a 7-demethylmitomycin A. It is a conjugate acid of a 7-demethylmitomycin A(2-). +9719,Halocarban is a phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties. It has a role as an antibacterial agent. It is a member of phenylureas and a member of monochlorobenzenes. It contains a trifluoromethyl group. +91825683,"UDP-N-acetylgalactosamine-5,6-ene is a UDP-amino sugar having N-acetylgalactosamine-5,6-ene as the amino sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of an UDP-N-acetylgalactosamine-5,6-ene(2-)." +11137923,4-acetoxy cinnamaldehyde is a member of the class of cinnamaldehydes that is trans-cinnamaldehyde substituted by an acetoxy group at position 4. It is a member of cinnamaldehydes and a member of phenyl acetates. +91972188,Glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A. It is a conjugate base of a glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A. +5128,1-iodo-2-methylbenzene is an iodoarene that is 2-methylbenzene substituted by an iodo group at position 1. It is a member of toluenes and an iodoarene. +5459942,D-allose 6-phosphate is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has a role as an Escherichia coli metabolite. It derives from a D-allose. It is a conjugate acid of a D-allose 6-phosphate(2-). +5459996,"Itaconate(2-) is a dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid. It has a role as a human metabolite, a fungal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of an itaconic acid." +91820032,"2-phytyl-1,4-dihydroxynaphthalene is a member of the class of naphthalenediols that is naphthalene-1,4-diol substituted at position 2 by a phytyl group. It is a member of naphthalenediols, an olefinic compound and a naphthohydroquinone. It derives from a naphthalene-1,4-diol." +25201425,"2,6-dihydroxypseudooxynicotinium(1+) is an organic cation that is the conjugate acid of 2,6-dihydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a pseudooxynicotinium(1+). It is a conjugate acid of a 2,6-dihydroxypseudooxynicotine." +489181,"Efinaconazole is a member of the class of triazoles that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methylenepiperidin-1-yl groups, respectively (the 2R,3R stereoisomer). It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes). It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an organofluorine compound, an olefinic compound, a member of piperidines, a tertiary alcohol, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug." +89477,"2-Imidazolidone-4-carboxylic acid is this compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. It is an imidazolidinone, a member of ureas and a monocarboxylic acid. It derives from an alpha-amino acid." +91825682,"UDP-N-acetylgalactosamine-5,6-ene(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetylgalactosamine-5,6-ene. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetylgalactosamine-5,6-ene." +9570991,"Fomesafen-sodium is an organic sodium salt that is the sodium salt of fomesafen. A protoporphyrinogen oxidase inhibitor, it was specially developed for post-emergence control of broad-leaf weeds in soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It contains a fomesafen(1-)." +4139,"3,7-bis(dimethylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine." +122198207,"Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2 is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc." +10024043,"(-)-(7R,8S,7'E)-3,4,5,5'-tetramethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, a primary alcohol and a member of methoxybenzenes." +70678669,Beta-D-Galp6S-(1->4)-beta-D-Glcp is a glycosylglucose derivative that consists of beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. +131841503,"4',4'-dihydroxyechinenone is a member of the class of carotenone that is echinenone carrying two additional hydroxy substituents at position 4'. It is a carotenone and an enone. It derives from an echinenone." +6995653,Glu-Ser is a dipeptide composed of L-glutamic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-serine. +86289400,Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-) is an organic anion obtained by deprotonation of the malonyl carboxy as well as the 5- and 7-hydroxy groups of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-). +9878914,1-deoxy-3-dehydrosphinganine is a sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxy-3-dehydrosphinganine(1+). +6918313,"Vilazodone hydrochloride is a hydrochloride obtained by reaction of vilazodone with one equivalent of hydrochloric acid. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonin uptake inhibitor and a serotonergic agonist. It contains a vilazodone(1+)." +56566,"3-allyl-2-[2-(diethylamino)ethoxy]benzaldehyde is a member of the class of benzaldehydes carrying 2-(diethylamino)ethoxy and allyl substituents at positions 2 and 3 respectively. It is a member of benzaldehydes, a tertiary amino compound, an aromatic ether and an olefinic compound." +6301,"Chlorquinaldol is a monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections. It has a role as an antibacterial drug, an antiseptic drug and an antiprotozoal drug. It is an organochlorine compound and a monohydroxyquinoline." +53344594,"(+)-(7''S,8S,8'R,8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol is a neolignan isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a neolignan, a member of phenols and a dimethoxybenzene." +70698366,Norsolorinate(1-) is an organic anion obtained by selective deprotonation of the 2-hydroxy group of norsolorinic acid. It is a conjugate base of a norsolorinic acid. It is a conjugate acid of a norsolorinate(2-). +441699,"Cyanidin 3-O-beta-D-galactoside is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has a role as a plant metabolite and a food component. It is a beta-D-galactoside, an anthocyanin cation and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside betaine." +71581122,"1-archaetidyl-D-myo-inositol(1-) is an ionic phospholipid that is the conjugate base of 1-archaetidyl-D-myo-inositol, obtained by deprotonation of the phosphate OH group. It is a conjugate base of a 1-archaetidyl-D-myo-inositol." +9548851,Disulfanediolate(1-) is a sulfur oxoanion and an inorganic disulfide. It is a conjugate base of a disulfanediol. It is a conjugate acid of a disulfanediolate(2-). +167909,"2,4-dinitrophenol(1-) is a phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2,4-dinitrophenol." +25202986,N-(gamma-L-glutamyl)-L-alaninol is a N(5)-alkylglutamine obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-alaninol. It has a role as a bacterial metabolite. It derives from a (S)-2-aminopropan-1-ol. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol zwitterion. +61444,Cobalt(2+) sulfate heptahydrate is a hydrate that is the heptahydrate form of cobalt(2+) sulfate. It has a role as a carcinogenic agent and a genotoxin. It contains a cobalt(2+) sulfate. +21582599,"Cardivin B is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide." +773,"Histidine is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-)." +3110,Metamizole(1-) is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is a conjugate base of a metamizole. +14753668,"(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid is a very long-chain omega-3 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 19, 22, 25 ,28 and 31 (the 19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid and a tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate." +439783,"Deacetoxyvindoline is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of a deacetoxyvindolinium(1+)." +91820488,"Juvenile hormone I carboxylate is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a juvenile hormone I acid." +5281994,"(2E)-5-isopropyl-2-methylhexa-2,5-dienal is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2E-stereoisomer)." +443487,"Taxa-4(20),11-dien-5alpha,13alpha-diol is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by hydroxy groups at the 5alpha and 13alpha positions. It has a role as a metabolite. It is a taxane diterpenoid, a diol and a secondary alcohol." +86289685,"Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp6,NAc2-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the N-acetylglucosamine residue five residues from the reducing end acetylated on O-6." +5364435,(2E)-2-tridecene is an alkene that is tridecane carrying a double bond at position 2. It has a role as a metabolite. +46906035,FAD(3-) is trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FAD. +67231,1-hydroxy-3-oxobenziodoxole is a benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodosylbenzoic acid. +114811,"Florfenicol is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid." +21626547,"Ajugamarin A1 chlorohydrin is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a diol." +25058156,"UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose is a UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-)." +12032,"5-nitroanthranilic acid is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of a 5-nitroanthranilate." +3829797,"4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid." +6426848,"Acetochlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide." +59774441,"Flufenoxystrobin is an enoate ester that is the methyl ester of (2E)-2-(2-{[2-chloro-4-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent." +9920984,Asn-Pro is a dipeptide composed of L-asparagine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-proline. +21592329,"16alpha-hydroxygypsogenic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3beta,16alpha stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid, a hydroxy carboxylic acid and a secondary alcohol. It derives from a hydride of an oleanane." +536905,3-cyano-2-butanone is a methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has a role as a metabolite. It is a methyl ketone and a nitrile. It derives from a butan-2-one. +5459964,N-methyl-2-oxoglutaramate is a 2-oxo monocarboxylic acid anion. It derives from a 2-oxoglutaramate. It is a conjugate base of a N-methyl-2-oxoglutaramic acid. +14073079,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +71627201,O(4)-phosphonatotyrosine(2-) is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine It is a conjugate base of an O(4)-phosphotyrosine. +56600472,"7-demethoxyegonol-9(Z),12(Z)linoleate is a fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from a linoleic acid and an egonol-9(Z),12(Z)linoleate. It derives from a hydride of a 1-benzofuran." +86583466,"N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid." +168966,"Bisdechlorogeodin is an oxaspiro compound, a member of 1-benzofurans, a methyl ester and a cyclohexadiene. It has a role as an antimicrobial agent." +61899,"Dodemorph is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a tertiary amino compound, a macrocycle and a morpholine fungicide." +443710,3-amino-3-deoxy-6-O-phosphono-D-glucopyranose is an amino sugar phosphate that is the 6-O-phosphate of 3-amino-3-deoxy-D-glucopyranose. It derives from a 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-). +21598997,"Deoxyaconitine is a diterpene alkaloid with formula C34H47NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a benzoate ester, an acetate ester, a bridged compound, a diol, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol and a tertiary amino compound. It derives from a hydride of an aconitane." +56834387,"Klymollin E is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle." +474302,"Semicochliodinol A is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid, an enol and a member of dihydroxy-1,4-benzoquinones." +56927993,"3-hydroxypristanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA." +71581206,"(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-)." +44237292,3-(3-methylthio)propylmalate(2-) is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(3-methylthio)propylmalic acid; major species at pH 7.3. It is a conjugate base of a 3-(3-methylthio)propylmalic acid. +129626672,CDP-D-ribulose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribulose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribulose. +16722160,"2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) is a dicarboxylic acid dianion that is the conjugate base of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-)." +15607,Methyl undecanoate is a fatty acid methyl ester of undecanoic acid. It has a role as a metabolite. It derives from an undecanoic acid. +24755557,"Methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate is an alanine derivative that is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate in which one of the hydrogens attached to the primary amino group is replaced by a 2,6-dichlorobenzyl group. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a non-proteinogenic amino acid derivative and a secondary amino compound. It derives from a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate." +86289950,(R)-3-phosphonatomevalonate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3-phosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phosphomevalonic acid. +145944427,"(11Z,14Z,17Z)-icosatrienamide is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-11,14,17-trienoic acid with ammonia. It derives from an all-cis-icosa-11,14,17-trienoic acid." +146170923,"3,8,9,10-tetrahydroxy-6-methyl-1,4-dihydroanthracen-1-one is a member of the class of anthracenones that is anthracen-1(4H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3, 8, 9 and 10, respectively. It is an anthracenone and a member of phenols." +216,4-amino-2-methyl-5-phosphooxymethylpyrimidine is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate acid of a 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-). +50901245,(S)-1'-methylhexyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. +126843511,11-sulfojasmonate is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 11-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion. +14160516,"Gibberellin A67 is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +52925060,"1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid." +90659836,N-acetyl-D-glucosamine 6-sulfate(1-) is the organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-6-O-sulfo-D-glucosamine. It is a conjugate base of a N-acetyl-6-O-sulfo-D-glucosamine. +10915750,"Sintofen is a member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has a role as a chemical hybridisation agent. It is a member of cinnolines, a monocarboxylic acid, a member of monochlorobenzenes and an aromatic ether." +10964,"Malonaldehyde is a dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. It has a role as a biomarker." +51665994,"13,14-dihydroprostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydroprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydroprostaglandin F2alpha." +17755248,"Eribulin mesylate is a methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It contains an eribulin(1+)." +91828271,"(2Z,4Z)-2-hydroxyhepta-2,4-dienedioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-diene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a (4Z)-2-oxohept-4-enedioate." +3082239,N-phospho-L-lombricine is a phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine. It derives from a L-lombricine. It is a conjugate acid of a N-phosphonato-L-lombricine(2-). It is an enantiomer of a N-phospho-D-lombricine. +72193677,"Quercetin 3-O-alpha-L-rhamnofuranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside." +91825580,N-oleoylsphingosine 1-phosphate is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a N-oleoylsphingosine 1-phosphate(2-). +3739,"Adipiodone is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-)." +6951458,"(2S,3S)-beta-methylphenylalanine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3. It is a tautomer of a (2S,3S)-beta-methylphenylalanine." +11399041,"(-)-epicatechin-(4alpha->8)-(-)-epicatechin is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin." +5165230,N-(indole-3-acetyl)valine is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a valine derivative. It derives from an indole-3-acetic acid. +71464537,"O-sebacoylcarnitine is an O-acylcarnitine having sebacoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine." +6438497,"(9Z,12Z)-11-hydroxyoctadecadienoic acid is a HODE that is linoleic acid carrying a single hydroxy substituent at position 11. It is a HODE and a secondary allylic alcohol. It derives from a linoleic acid. It is a conjugate acid of a (9Z,12Z)-11-hydroxyoctadecadienoate." +91972239,(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid is a C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate. +3045381,Ivabradine hydrochloride is a hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It contains an ivabradine(1+). +7408549,Gly-Gly-Pro zwitterion is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Pro. +61778,Hydrogensulfate is a sulfur oxoanion. It is a conjugate base of a sulfuric acid. It is a conjugate acid of a sulfate. +5879,"Androsterone is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a C19-steroid. It derives from a hydride of a 5alpha-androstane." +3955599,Isethionate is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is a conjugate base of an isethionic acid. +53477582,"Alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoUA(2S)-(1->4)-D-GlcNS(6S) is a three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages." +261,"Butanal is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite." +25164106,N-(3-acetamidopropyl)-4-aminobutanal is the N-(3-acetamidopropyl)-derivative of 4-aminobutanal. It is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-acetamidopropyl)-4-ammoniobutanal. +10953689,Alpha-D-xylofuranose is a D-xylofuranose that has alpha configuration at the anomeric centre. It is a pentose and a D-xylofuranose. It is an enantiomer of an alpha-L-xylofuranose. +71581188,N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +36022,"5-chloro-3-methylcatechol is a chlorocatechol that iscatechol in which the hydrogens at positions 3 and 5 have been replaced by methyl and chlorine, respectively. It is a chlorocatechol, a member of monochlorobenzenes and a methylcatechol." +22795536,Asp-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-threonine. It derives from a L-aspartic acid and a L-threonine. +5283446,"Linoleoyl ethanolamide is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of linoleic acid. It has a role as an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 18:2. It derives from a linoleic acid." +15558498,"Aflatoxin M1 is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. It has a role as a mammalian metabolite, a human xenobiotic metabolite and an Aspergillus metabolite. It is an aflatoxin, an aromatic ether, a tertiary alcohol and an aromatic ketone. It derives from an aflatoxin B1." +22179045,2-hydroxyoctacosanoic acid is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of octacosanoic acid. It is a 2-hydroxy fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid. It is a conjugate acid of a 2-hydroxyoctacosanoate. +10323855,"Yanuthone E is a class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a dicarboxylic acid monoester, a tertiary alcohol and a secondary alcohol. It derives from a 22-deacetylyanuthone A and a 3-hydroxy-3-methylglutaric acid." +70788963,"Nisin is a type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained by fermentation of the bacterium Lactococcus lactis and shows particular activity against Clostridium botulinum. It is used in the production of various processed foods to suppress Gram-positive spoilage and pathogenic bacteria and so extend shelf life. It has a role as an antimicrobial food preservative, a metabolite and an antibacterial agent. It is a macrocycle and a type A lantibiotic." +4830,"Pipamperone is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines and a tertiary amino compound. It is a conjugate base of a pipamperone(2+)." +50937014,"SureCN668028 is a nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively. It has a role as a metabolite. It is a methoxybenzoic acid, a nitrile and an aromatic ether. It derives from a phenylacetonitrile." +25200515,N(2)-phenylacetyl-L-glutaminate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N(2)-phenylacetyl-L-glutamine. +9543827,"1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid." +14274981,Cholesteryl nonadecanoate is a cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a nonadecanoic acid. +136032508,"GDP-N,N'-diacetylbacillosamine is a GDP-hexose having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the hexose component. It has a role as a bacterial metabolite. It derives from a bacillosamine. It is a conjugate acid of a GDP-N,N'-diacetylbacillosamine(2-)." +115069,"2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. It is a sulfone, a member of biphenyls and a dichlorobenzene. It derives from a 2,2',5,5'-tetrachlorobiphenyl." +91854991,Beta-D-Arap-(1->2)-D-Manp is a glycosylmannose consisting of beta-D-arabinopyranose and D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-arabinopyranose and a D-mannopyranose. +10473088,"Resolvin E1 is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18R stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, a resolvin, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E1(1-)." +70678601,Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(2-). +14017333,"1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propane is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite." +61138,Pent-4-enoic acid is a pentenoic acid having the double bond at position 4. It is a conjugate acid of a pent-4-enoate. +119058178,"S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-) is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine." +86289942,2-hydroxy-5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-hydroxy-5-methyl-1-naphthoic acid. +45266582,"Trans-4-carboxybut-2-enoyl-CoA(5-) is pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a trans-4-carboxybut-2-enoyl-CoA." +44139362,"5-hydroxy-6-methoxy-2-methylchromone-7-O-rutinoside is a disaccharide derivative that consists of 5,7-dihydroxy-6-methoxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a rutinoside, a disaccharide derivative, a member of chromones, a member of phenols and an aromatic ether." +45266632,4-amino-4-deoxychorismate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid. It is a conjugate base of a 4-amino-4-deoxychorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(2-). +71768104,"Poly[d(Tm(5)C)] is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and 5-methyldeoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages." +6971063,1-aminocyclopropanecarboxylic acid zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid. +3026,"Dibutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol." +91846074,Alpha-L-Fucp-(1->6)-D-Glcp is a glycosylglucose consisting of alpha-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a D-glucopyranose and an alpha-L-fucose. +22887267,Methyl beta-D-tyvelopyranoside is a methyl glycoside having beta-D-tyvelose as the glycoside component. It is a methyl glycoside and a monosaccharide derivative. +91828265,"Me-YTM-T is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has a role as a bacterial metabolite. It is an aromatic amide, an aromatic ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester." +22985,"Ammonium nitrate is the ammonium salt of nitric acid. It has a role as a fertilizer, an explosive and an oxidising agent. It is an inorganic molecular entity, an ammonium salt and an inorganic nitrate salt." +52937279,"Phomalevone A is a biaryl that is 5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione substituted by hydroxy groups at positions 1, 1', 5, 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a polyphenol, a biaryl and a polyketide." +25117092,"N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-8-phenyloctan-2-yl]hexacosanamide is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 4-phenylbutyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose." +971,"Oxalic acid is an alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a conjugate acid of an oxalate(1-) and an oxalate." +440918,"6-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-oxohexanoate." +10083434,"Aureoquinone is a naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. It has a role as a metabolite, a protease inhibitor and an antibacterial agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone." +64957,Iodonitrotetrazolium chloride is an organic chloride salt having iodonitrotetrazolium as the counterion. It has a role as a histological dye. It contains an iodonitrotetrazolium. +71464641,"Lys-Thr-Pro-Pro is a tetrapeptide composed of L-lysine, L-threonine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-threonine and a L-proline." +51039178,"Chaetoglocin B is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2Z)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as a Chaetomium metabolite and an antibacterial agent. It is a member of 2-pyranones and a diol." +73255,"(-)-voacangine is a monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-voacangine(1+)." +188824,O-propanoyl-L-carnitine is an optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position. It has a role as a peripheral nervous system drug. It is an O-propanoylcarnitine and a saturated fatty acyl-L-carnitine. +12900986,"Astragalin heptaacetate is a kaempferol O-glucoside that is the hepta acetate ester derivative of astragalin. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a kaempferol O-glucoside and a monosaccharide derivative. It derives from a kaempferol 3-O-beta-D-glucoside." +1101,Sorbose is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite. +21123017,"1,4,5,6-tetrahydro-6-oxonicotinate is the conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3. It is a conjugate base of a 1,4,5,6-tetrahydro-6-oxonicotinic acid." +135873310,Precursor Z(2-) is the dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z. It is a conjugate base of a precursor Z(1-). +5280518,"Cis,cis-muconic acid is the cis,cis-isomer of muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (2Z,4Z)-5-carboxypenta-2,4-dienoate." +135903095,DY-632 is an organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-632(2-). +1388676,(R)-tetrindole(1+) is an organic cation obtained by protonation of the secondary amino group of (R)-tetrindole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrindole. It is an enantiomer of a (S)-tetrindole(1+). +72193778,"Trans-2-triacontenoyl-CoA is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-triacontenoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-triacontenoyl-CoA(4-)." +86289586,"Mastoparan-A is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, lysyl, tryptophyl, lysyl, alanyl, isoleucyl, leucyl, aspartyl, alanyl, valyl, lysyl, lysyl, valyl, and isoleucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa analis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide." +53262311,"Bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-)." +527876,5-chlorooctyl acetate is an acetate ester that is octyl acetate substituted by a chloro group at position 5. It has a role as a metabolite. It is an acetate ester and an organochlorine compound. +86289306,"Protoaphin aglucone(1-) is a phenolate anion that is the conjugate base of protoaphin aglucone, obtained by deprotonation of the phenolic hydroxy group at position 7'; major species at pH 7.3. It is a conjugate base of a protoaphin aglucone." +5459982,Methylmalonate(2-) is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It derives from a malonate(2-). It is a conjugate base of a methylmalonate(1-). +12304693,"(Z,S)-jasmolone is a beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a monoterpenoid and a secondary allylic alcohol." +21550576,"Puerarin xyloside is a hydroxyisoflavone that is puerarin substituted by an alpha-D-xylopyranosyl residue at position 7 via a glycosidic linkage. It is a C-glycosyl compound, a hydroxyisoflavone and a glycosyloxyisoflavone. It derives from a puerarin." +56927740,"Pseudaminic acid is a nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of a pseudaminate." +25246073,"Deacetylcephalosporin C(1-) is a cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a deacetylcephalosporin C." +121225554,Hyaluronate is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a hyaluronic acid. +25229592,"ToTo-3(4+) is the tetracation of ToTo-3 dye. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion, a quinolinium ion and an iminium ion." +24848186,Glyphosate(1-) is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a glyphosate. It is a conjugate acid of a glyphosate(2-). +70678740,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. Major species at pH 7.3. It is an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0) and an inositol phosphomannosylinositol-1-phosphodihydroceramide(2-)." +135398746,5-hydroxythiophene-2-carbonyl-CoA is an acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 5-hydroxythiophene-2-carbonyl-CoA(5-). +5459790,3-oxalomalate(3-) is a tricarboxylic acid trianion that is the conjugate base of 3-oxalomalic acid. It is a conjugate base of a 3-oxalomalic acid. +195713,"1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside is a monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, an acetate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone." +2724684,Guanidine acetate is an organic salt obtained by combining guanidine with one molar equivalent of acetic acid. It contains a guanidinium and an acetate. +10251290,1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine maleate is a maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It contains a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+). +53239791,"Gly-Aic-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +2724794,"L-threonolactone is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has a role as a metabolite. It is a butan-4-olide and a diol. It is an enantiomer of a D-threonolactone." +129011075,(S)-6-acetamido-3-aminohexanoic acid zwitterion is a 6-acetamido-3-aminohexanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (3S)-6-acetamido-3-aminohexanoic acid; major species at pH 7.3. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid. +29075,Nonadec-1-ene is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a plant metabolite and a bacterial metabolite. +5280445,"Luteolin is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4' 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an antioxidant, an anti-inflammatory agent and an apoptosis inducer. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-)." +91828274,"(4Z)-2-oxohept-4-enedioic acid is an oxo dicarboxylic acid that is (4Z)-hept-4-enedioic acid substituted at position 2 by an oxo group. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a (4Z)-2-oxohept-4-enedioate. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid." +91673,"Etaconazole is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide." +132282055,"Acetylerucifoline is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and an acetate ester. It derives from an erucifoline." +136630937,"Deoxyviolaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a deoxyviolaceinate." +14605564,"Gibberellin A18 is a C20-gibberellin, initially identified in Lupinus luteus, that is gibberellin A12 in which extra hydroxy substituents are present at the 2beta- and 7alpha-positions. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It derives from a gibberellin A12." +85470938,"Cyhalodiamide is a dicarboxylic acid diamide obtained by formal condensation of the two carboxy groups of 2-chlorophthalic acid with the amino groups of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylaniline and 2-amino-2-methylpropanenitrile. It has a role as an insecticide and an agrochemical. It is a dicarboxylic acid diamide, an aromatic amide, an organofluorine compound, a member of monochlorobenzenes and a nitrile. It derives from a phthalic acid." +10290775,(R)-3-hydroxypentanoic acid is a 3-hydroxypentanoic acid in which the chiral centre at position 3 has R-configuration. It is a conjugate acid of a (R)-3-hydroxypentanoate. It is an enantiomer of a (S)-3-hydroxypentanoic acid. +56927929,"O(3)-(2-L-lysino-2-oxoethyl)-O(1)-[4-(trifluoroacetamido)benzylcarbonyl]chloramphenicol is a carboxylic ester derivative of chloroamphenicol incorporating an L-lysino group linked via a 2-oxoethyl group to the oxygen at C-3. It is a C-nitro compound, an organochlorine compound, a carboxylic ester, a trifluoroacetamide and a secondary carboxamide. It contains a N(2)-L-lysino group. It derives from a chloramphenicol." +135459219,"Olsalazine(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is a conjugate base of an olsalazine." +15551229,"L-798106 is an N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has a role as a prostaglandin receptor antagonist. It is a N-sulfonylcarboxamide, a member of bromobenzenes and an aromatic ether." +11507134,"1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide is a pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It is a dihydropyridine and a pyridine nucleoside." +86290112,(S)-fenticonazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-fenticonazole. It is a conjugate acid of a (S)-fenticonazole. It is an enantiomer of a (R)-fenticonazole(1+). +136181831,GDP-L-fucose(2-) is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-L-fucose. +5362119,Lisinopril is a dipeptide. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a L-prolino group and a L-lysine residue. +19881764,"3,5-dimethylorsellinic acid is a member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has a role as an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3,5-dimethylorsellinate." +70698326,"Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->4) and (1->2) sequence. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +44566782,"Rubiarbonone B is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol, a pentacyclic triterpenoid and a cyclic terpene ketone." +86608,"Alpha-bergamotene is a sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group. It has a role as a plant metabolite and a volatile oil component. It is a bridged compound, a sesquiterpene and a polycyclic olefin." +131708318,"HP_dp08_0010 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +126843492,Pivaloyl-CoA(4-) is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is a short chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a pivaloyl-CoA. +8561,"Dipentyl phthalate is a phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a pentan-1-ol." +5459958,Pimelate(1-) is a dicarboxylic acid monoanion that is the conjugate base of pimelic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoanion and a pimelate. It is a conjugate base of a pimelic acid. It is a conjugate acid of a pimelate(2-). +134160288,"6,6'-dithiodi{1-[4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy]hexane} is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide." +193425,2-methylacetoacetyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid. It has a role as a mouse metabolite. It derives from a butyryl-CoA. It is a conjugate acid of a 2-methylacetoacetyl-CoA(4-). +5282247,"Histrionicotoxin is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has a role as a metabolite. It is an azaspiro compound, a secondary alcohol and a terminal acetylenic compound." +2141,"Amifostine is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It derives from a cysteamine." +73393,"Strychnine N-oxide is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heteroheptacyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine." +51351704,Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man3GlcNAc2 branched pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +16124,"Medronic acid is a 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has a role as a bone density conservation agent and a chelator." +135885214,"DY-676(1-) is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome." +5460920,"Lysinate is an alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. It is a conjugate base of a lysine." +19849282,"Tetrahydroxy-1,4-benzoquinone hydrate is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It contains a tetrahydroxy-1,4-benzoquinone." +86289475,"1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-) is an anionic phospholipid that is the conjugate base of 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an anionic phospholipid. It is a conjugate base of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine." +6857580,Arsonite(1-) is an arsenic oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonite(2-). +8846,Butyl acrylate is an acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. It derives from a butan-1-ol and an acrylic acid. +70678579,Siroheme(8-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a heme and a cyclic tetrapyrrole anion. It is a conjugate base of a siroheme. +44157016,"Scutianthraquinone B is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a methyl ester, a ring assembly and a dihydroxyanthraquinone." +447587,Sulfenic acid is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide. +123935,Ala-Gln is a dipeptide formed from L-alanyl and L-glutamine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gln zwitterion. +300471,Elesclomol is a carbohydrazide obtained by formal condensation of the carboxy groups of malonic acid with the hydrino groups of two molar equivalents of N-methylbenzenecarbothiohydrazide It has a role as an antineoplastic agent and an apoptosis inducer. It is a carbohydrazide and a thiocarbonyl compound. It derives from a malonic acid. +71296229,1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:0(1-). It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol. +11101102,"Burseran is a lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of benzodioxoles, a cyclic acetal, a lignan and a member of methoxybenzenes." +689043,"Caffeic acid is a hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has a role as a plant metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxycinnamic acid and a member of catechols." +21669942,"Senegin III is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane." +135771851,"8-nitroguanosine 3',5'-cyclic monophosphate(1-) is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate(1-) in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group; major species at pH 7.3. It derives from a 3',5'-cyclic GMP(1-). It is a conjugate base of an 8-nitroguanosine 3',5'-cyclic monophosphate." +91825686,Oxetanocin A 4-phosphate(2-) is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of oxetanocin A 4-(dihydrogen phosphate). It is a conjugate acid of an oxetanocin A 4-(dihydrogen phosphate). +244949,"2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one is a dimethoxyflavanone that is flavanone substituted by methoxy groups at positions 5 and 7 and hydroxy groups at positions 6 and 4'. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone." +135482068,"Diethylamine NONOate is an organoammonium salt that is the diethylammonium salt of 1,1-diethyl-2-hydroxy-3-oxotriazane. It has a role as a nitric oxide donor. It contains a NONOate(1-)." +70679124,"15-methylhexadecasphing-4-enine-1-phosphocholine(1+) is an organic cation that is the conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 15-methylhexadecasphing-4-enine-1-phosphocholine." +29986451,6-(O-phosphocholine)oxyhexanoic acid is a phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate. +12736,"Dodecanedioic acid is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane." +15940170,Raloxifene(1+) is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene. +74483,Perfluorooctane-1-sulfonic acid is a perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has a role as an antilipemic drug and a persistent organic pollutant. It derives from an octane-1-sulfonic acid. +91859168,3-O-beta-D-Glcp-(1->3)-alpha-L-Arap is a glycosylarabinose that is alpha-L-arabinopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a glycosylarabinose and a beta-D-glucoside. +70678575,Adenosylcobinamide phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of adenosylcobinamide phosphate. It is a conjugate base of an adenosylcobinamide phosphate. +54672167,"Cordysinin E is a member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a plant metabolite. It is a member of beta-carbolines and a diol. It derives from a hydride of a beta-carboline." +131953075,"HP_dp02_0001 is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide." +11786580,"Citrafungin B is a carboxylic ester obtained by the formal condensation of the 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has a role as a metabolite, an antifungal agent and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a tetracarboxylic acid, a carboxylic ester and a butan-4-olide. It derives from a pentaric acid." +5753,"Corticosterone is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane." +86289573,"5-(2-oxoethylideneamino)-6-D-ribitylaminouracil is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxoethylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and glyoxal. It has a role as an antigen." +91828270,Lithocholyl-CoA is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid. It has a role as a human metabolite. It derives from a lithocholic acid. It is a conjugate acid of a lithocholyl-CoA(4-). +91826563,"Barogenin is a cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively. It has a role as a plant metabolite and a food component. It is a cholestanoid, a 3beta-hydroxy steroid, a 26-hydroxy steroid and a 16-oxo steroid." +127995,"Valanimycin is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has a role as a bacterial metabolite and an antimicrobial agent. It is an azoxy compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid." +42640473,"Isariotin F is an organic heterobicyclic compound that is a lactol isolated from the entomopathogenic fungus Isaria tenuipes and exhibits antimalarial and antineoplastic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a lactol, an organochlorine compound, an organic heterobicyclic compound, an enamide, an enone, a tertiary alpha-hydroxy ketone and a secondary carboxamide. It derives from a trans-2-dodecenoic acid." +65126,"Carnosic acid is an abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has a role as an antineoplastic agent, an antioxidant, a HIV protease inhibitor, an angiogenesis modulating agent, an apoptosis inducer, a plant metabolite, an anti-inflammatory agent and a food preservative. It is an abietane diterpenoid, a carbotricyclic compound, a member of catechols and a monocarboxylic acid. It is a conjugate acid of a carnosate." +444013,"Gadoversetamide is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent." +27854,"Manganese(2+) is a divalent metal cation in which the metal is manganese. It has a role as a cofactor. It is a divalent metal cation, a manganese cation and a monoatomic dication." +69411,Diethylene glycol diacetate is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively. It has a role as a metabolite. It derives from a diethylene glycol. +7839,"1,2-dibromoethane is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane." +134716589,L-tyrosinal(1+) is a primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. It is a conjugate acid of a L-tyrosinal. +71773169,"Rebaudioside D is a rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has a role as a sweetening agent. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a rebaudioside A, a rebaudioside E and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp." +14345209,Methyl violet 2B(1+) is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of a Methyl violet 2B free base. +12797557,"Flucythrinate is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid." +53355683,"15-hydroxyajubractin C is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +25244408,DUTP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP). It is a conjugate base of a dUTP(3-). +5491415,"Laccaic acid A is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with laccaic acids B, C and D It has a role as a dye, an animal metabolite and an EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor. It is a tetrahydroxyanthraquinone, an acetamide, a polyphenol and an oxo dicarboxylic acid." +5283084,"2,3-dinor-6-oxoprostaglandin F1alpha is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a prostaglandin F1alpha." +13828666,Cholesteryl palmitoleate is a cholesterol ester obtained by the formal condensation of cholesterol with palmitoleic acid. It has a role as a mouse metabolite. It derives from a palmitoleic acid. +16196968,"Violaceol II is an aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin. It is a member of resorcinols, an aromatic ether and a member of catechols." +14274978,"Cholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is a cholesterol ester in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +441589,"Caranine is an indolizidine alkaloid that is galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae. It has a role as a plant metabolite. It is an indolizidine alkaloid, an organic heteropentacyclic compound and a secondary alcohol. It derives from a hydride of a galanthan." +44227630,"5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid is a dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is a monocarboxylic acid, a member of benzimidazoles and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion." +44181993,Piroctone olamine is an organoammonium salt that is the ethanolamine salt of piroctone. It has a role as an antiseborrheic and a drug allergen. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains an ethanolaminium(1+) and a piroctone. +5429,"Theobromine is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as an adenosine receptor antagonist, a food component, a plant metabolite, a human blood serum metabolite, a mouse metabolite, a vasodilator agent and a bronchodilator agent." +24916760,2-phosphonatoglycolate(3-) is trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-phosphoglycolic acid. +124079401,8-methylmenaquinol-6 is a polyprenylhydroquinone that is menaquinol-6 in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a naphthohydroquinone and a polyprenylhydroquinone. +25202292,"5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-) is fully deprotonated form of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate; major species at pH 7.3 It is an inositol phosphate oxoanion and a myo-inositol polyphosphate. It is a conjugate base of a 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate." +526668,"Ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and methylamino groups, respectively. It is a secondary amino compound, an ethyl ester and a beta-amino acid ester." +10942192,UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-). +2744041,"1-(4-chlorophenyl)-3-[4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]urea is an member of the class of phenylureas that is urea having 4-chlorophenyl and 4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl groups attached at positions 1 and 3 respectively. It is a member of thiophenes, a member of 1,3-thiazoles, a member of monochlorobenzenes and a member of phenylureas." +18631368,1-stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid. +25796113,2-(beta-D-glucosyloxy)-cis-cinnamate is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. It is a conjugate base of a 2-(beta-D-glucosyloxy)-cis-cinnamic acid. +5288642,"1D-myo-inositol 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion, a myo-inositol phosphate(2-) and a monosaccharide 1-phosphate(2-). It is a conjugate base of a 1D-myo-inositol 1-phosphate." +78429,"3,4-dihydroisocoumarin is the simplest member of the class of dihydroisocoumarins that is the 3,4-dihydro derivative of isocoumarin. It derives from an isocoumarin." +25171701,"2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +51351775,Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide having beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide. +5317593,"1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one is a diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols." +71581247,Pentadecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of pentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a pentadecanoyl-CoA. +11994820,"Chaetopyranin is a chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolated from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. It has a role as a radical scavenger and a Chaetomium metabolite. It is a chromenol and an aldehyde." +4631596,"{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid is a dicarboximide of bicyclo[2.2.2]octene, in which the nitrogen is substituted by a 4-acetamidophenyl group and one bridgehead is substituted by a 1-(carboxymethoxy)carboxamido group. It has a role as a hapten. It is a carbamate ester, a dicarboximide, a bridged compound and a member of acetamides." +52929222,1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-). +86290095,"10-HPO(6,8,12)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10-HPO(6,8,12)TrE." +23615310,"3-hydroxybutane-1,2,3-tricarboxylate is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of 3-hydroxybutane-1,2,3-tricarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a 3-hydroxybutane-1,2,3-tricarboxylic acid." +5312518,"(Z)-icos-13-enoic acid is an icosenoic acid having a cis- double bond at position 13. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite." +36688142,"Psilocybin(1-) is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of psilocybin. The major species at pH 7.3 It has a role as a fungal metabolite, a hallucinogen, a prodrug and a serotonergic agonist. It is a conjugate base of a psilocybin." +713,"Formamide is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has a role as a solvent. It is a monocarboxylic acid amide, a one-carbon compound and a member of formamides. It derives from a formic acid. It is a tautomer of a formimidic acid." +46224573,4'-hydroxydiclofenac quinone imine is a quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a quinone imine and an organochlorine compound. It derives from a diclofenac. +16091521,"Ternstroside C is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 3. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid." +52999,"Metsulfuron methyl is a N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of 1,3,5-triazines, a benzoate ester and a N-sulfonylurea." +21594203,"Triptotriterpenic acid A is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane." +46926285,"N(3)-fumaroyl-(S)-2,3-diaminopropanoate is an alpha-amino-acid anion that is the conjugate base of N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a conjugate base of a N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid." +9956119,"CHIR 99021 is a member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of imidazoles, a dichlorobenzene, an aminopyrimidine, an aminopyridine, a cyanopyridine, a secondary amino compound and a diamine." +8164,Octyl acetate is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It derives from an octan-1-ol. +6971009,L-histidine zwitterion is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-histidine. +84671,"Ethyl green is an iminium salt composed of [4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium, bromide and chloride ions in a 1:1:1 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, a quaternary ammonium salt, an iminium salt and an organic bromide salt. It contains an ethyl green(1+)." +126456545,"Mycobilin a is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a linear tetrapyrrole, a dicarboxylic acid, an arenecarbaldehyde and an aromatic ketone. It is a conjugate acid of a mycobilin a(2-)." +71297292,"Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc is a high-mannose oligosaccharide that is Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the hydroxy group at position 3 of the initial mannosyl gruop has been converted to the corresponding alpha-D-glucoside. It is a polysaccharide, a high-mannose oligosaccharide and a N-glycan derivative. It derives from a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc." +86,"3-hydroxyanthranilic acid is an aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has a role as a human metabolite and a mouse metabolite. It is an aminobenzoic acid and a monohydroxybenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxyanthranilate. It is a tautomer of a 2,3-dihydro-3-oxoanthranilic acid." +135921686,"(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate." +53477607,"N(1),N(6)-bis-DNCP-1,6-hexanediamine is an N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine." +53262328,5-hydroxy-L-kynurenine zwitterion is tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal microspecies at pH 7.3. It is a tautomer of a 5-hydroxy-L-kynurenine. +546887,"N,N,2,2-tetramethyl-3-hexyn-1-amine is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is a tertiary amine and an acetylenic compound." +71423722,Asn-Ser is a dipeptide composed of L-asparagine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-serine. +443037,"Chlorpromazine N-oxide is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has a role as a metabolite. It is an organochlorine compound, a member of phenothiazines and a tertiary amine oxide. It derives from a chlorpromazine." +91972240,"7alpha-hydroxy-3-oxochol-4-en-24-oate is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxochol-4-en-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxochol-4-en-24-oic acid." +54694258,Trans-3-coumarate is a 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a trans-3-coumaric acid. +126456534,"12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-)." +522774,Trimethylsilyl nonanoate is a silyl ester obtained by replacing the hydrogen of the carboxy group of nonanoic acid by a trimethylsilyl group. It derives from a nonanoic acid. +5459898,D-arabinonate is conjugate base of D-arabinonic acid. It is a conjugate base of a D-arabinonic acid. It is an enantiomer of a L-arabinonate. +3084023,1-salicylate glucuronide is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of benzoic acids. It derives from a salicylic acid. +42578501,"Indolmycenate is a (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an indolmycenic acid." +36687756,(S)-benproperine(1+) is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of a (S)-benproperine. It is an enantiomer of a (R)-benproperine(1+). +46878575,"Domperidone maleate is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has a role as an antiemetic and a dopaminergic antagonist. It contains a maleate(2-) and a domperidone." +36688186,"6-phosphonatooxy-D-gluconate is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has a role as a fundamental metabolite. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 6-phospho-D-gluconic acid and a 6-phospho-D-gluconate." +689010,(2R)-flavanone is the (R)-enantiomer of flavanone. It is an enantiomer of a (2S)-flavanone. It derives from a hydride of a (2R)-flavan. +10535477,2-diazoniobenzenesulfonate is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate. +46878550,6-O-(1-O-stearoyl-sn-glycero-3-phosphono)-1D-myo-inositol is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol. +1548897,Glycylglycine zwitterion is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine. +91666345,"Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Ala is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F." +392622,"Ritonavir is an L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug, a HIV protease inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,3-thiazoles, a L-valine derivative, a carbamate ester, a member of ureas and a carboxamide." +46878384,Deoxylimononate D-ring-lactone(2-) is dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups. It is a conjugate base of a deoxylimonoic acid D-ring-lactone. +56845948,"Glutamic acid-2,3,3,4,4-d5 is a deuterated compound that is glutamic acid in which the hydrogens at positions 2, 3, 3, 4 and 4 are replaced by deuterium. It is a deuterated compound and a non-proteinogenic alpha-amino acid." +54691343,"3-amino-4,7-dihydroxycoumarin is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-)." +135563721,Andrastin F(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin F. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin F. +4055,"Menadione is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical." +76543,"4-hydroxy-2,6-dimethylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols." +6574,"1,1,2-trichloroethane is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2." +441711,"Barbinine is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a pyrrolidinone, a dicarboximide, a diterpene alkaloid, an organic heteropolycyclic compound, an ether, a tertiary alcohol, a tertiary amino compound and a benzoate ester. It derives from a hydride of an aconitane." +70678760,"12-deacetoxy-21-acetoxyscalarin is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, an acetate ester, a secondary alcohol, a gamma-lactone and an organic heteropentacyclic compound." +34128,"Ferrozine free acid is an arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine. It has a role as an iron chelator. It is an arenesulfonic acid, a member of 1,2,4-triazines and a member of pyridines. It is a conjugate acid of a ferrozine(2-)." +6919633,L-threo-3-phenylserine zwitterion is zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3. It is a tautomer of a L-threo-3-phenylserine. +442461,"(-)-car-3-ene is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has R configuration at position 1 and S configuration at position 6. It is an enantiomer of a (+)-car-3-ene." +70788964,"N(alpha),N(tele)-(Dnp)2-His-Gln is a dipeptide consisting of L-histidine substituted on the alpha and tele (tele) nitrogens by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group." +137553774,"N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. It is a member of indoles, a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It derives from an indole-3-butyric acid. It is a conjugate acid of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate." +122391276,"(4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid." +25200352,"Ent-7alpha-hydroxykaur-16-en-19-oate is a monocarboxylic acid anion that is the conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-7alpha-hydroxykaur-16-en-19-oic acid." +128869,D-galactonic acid is a galactonic acid compound having D-configuration. It is a conjugate acid of a D-galactonate. It is an enantiomer of a L-galactonic acid. +24779308,1-hexadecyl-2-propionyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and propionyl respectively. +70678806,"[beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol is a polyprenyl glycosyl phosphate consisting of the 32-membered glycosyl moiety, [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a polyprenyl glycosyl phosphate and an oligosaccharide derivative. It is a conjugate acid of a [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)." +8490,"1,3,5-trinitro-1,3,5-triazinane is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has a role as an explosive. It is a member of 1,3,5-triazinanes and a N-nitro compound." +10383781,"Myrsinoic acid B is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a 1',5'-dimethyl-1'-hydroxy-4'-hexenyl group at position 2 and a prenyl group at position 7. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid." +46944661,Dihydroascorbigen 5'-O-beta-D-glucoside is a dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond. +24778500,"2-(8-[3]-ladderane-octanyl)glycerol is a 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is a ladderane and a 2-alkylglycerol." +6694,"Rhodamine B is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic chloride salt and a xanthene dye. It contains a rhodamine B(1+)." +259846,"Lupeol is a pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has a role as an anti-inflammatory drug and a plant metabolite. It is a secondary alcohol and a pentacyclic triterpenoid. It derives from a hydride of a lupane." +91828290,"(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA." +5143,"Saccharin is a 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. It has a role as a sweetening agent, a xenobiotic and an environmental contaminant. It is a 1,2-benzisothiazole and a N-sulfonylcarboxamide." +70678660,"Ins-1-P-Cer(d18:0/2-OH-26:0)(1-) is an anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-26:0)." +121225508,"1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an azabicycloalkane, an aminopyrimidine and a pyrimidone." +124202352,"Alpha-D-Glc-(1->4)-alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 7, 14 and 21 lipopolysaccharide (LPS) core region." +21579665,"5,6,3'-trihydroxy-7,8,4'-trimethoxyflavone is a trihydroxyflavone that is 5,6,3'-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4'. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs). It has a role as a metabolite. It is a trimethoxyflavone and a trihydroxyflavone." +91972220,"Beta-D-Galp6P-(1->4)-beta-D-GlcpNAc is a disaccharide phosphate that is N-acetylbeta-D-glucosamine having a 6-O-phospho-beta-D-galactosyl residue attached at O-4. It is an amino disaccharide, a disaccharide phosphate and a glucosamine oligosaccharide." +52922655,"1-octadecanoyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 36:3 and a gamma-linolenic acid. It derives from an octadecanoic acid." +92449689,"(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene is a squalene triterpenoid obtained by epoxidation accross the 2,3- and 22,23-double bonds of squalene. It has a role as a plant metabolite. It is an epoxide and a squalene triterpenoid." +9916275,"Lissamine rhodamine is an organic sodium salt having 4-[3,6-bis(diethylamino)xanthenium-9-yl]benzene-1,3-disulfonate as the counterion. It has a role as a fluorochrome, a histological dye and a fluorescent probe. It contains a lissamine rhodamine anion." +71296151,"Dimethylindole red is a fluorogenic cyanine dye in which N-(3-sulfopropyl)quinolinium is linked to a 1,3,3-trimethyldihydroindole via a propan-1-yl-3-ylidene chain to form a conjugated system. It has a role as a fluorescent dye. It is a quaternary ammonium salt, a cyanine dye and a zwitterion." +49852435,UDP-rhamnose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose. It is a conjugate acid of an UDP-rhamnose. +146672233,"Agnestin B is a member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a member of phenols, a member of xanthones, a secondary alcohol, a gamma-lactone and an organic heterotetracyclic compound." +49852393,"(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." +440848,N-succinyl-L-glutamic 5-semialdehyde is a dicarboxylic acid monoamide obtained by the formal condensation of amino group of L-glutamic 5-semialdehyde with one of the carboxy groups of succinic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde and a succinic acid. It is a conjugate acid of a N-succinyl-L-glutamic 5-semialdehyde(2-). +71246010,5-aminopentyl alpha-L-rhamnoside is a glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is a glycoside and a monosaccharide derivative. +5317756,"Glycycoumarin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. It has a role as an antispasmodic drug and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols." +643542,"Luteoliflavan is a tetrahydroxyflavan in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It has a role as a plant metabolite. It derives from a hydride of a (2S)-flavan." +70679070,N-(2-hydroxyheptadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +440371,Fecosterol is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane. +445929,"Pectin is any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan. It has a role as an antidiarrhoeal drug, a food stabiliser, a food emulsifier, a food thickening agent, a food gelling agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a pectate." +10933608,"Methyl tuberonate is a methyl ester derived from tuberonic acid. It has a role as a plant metabolite. It is a methyl ester, a member of cyclopentanones, a primary alcohol and a homoallylic alcohol. It derives from a tuberonic acid." +60750,"Gemcitabine is a 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as a photosensitizing agent, a DNA synthesis inhibitor, a prodrug, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an environmental contaminant, a xenobiotic, a radiosensitizing agent, an antineoplastic agent, an antimetabolite, an antiviral drug and an immunosuppressive agent. It is an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside." +9833957,"Iodine-127 atom is the stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2." +4199,"Minaprine is a member of pyridazines, a secondary amine and a member of morpholines. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug." +86289531,"1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-) is a 1-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3- phosphoserine(1-), obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine." +6999980,(S)-linalyl acetate is the (S)-enantiomer of linalyl acetate. It has a role as a plant metabolite and a volatile oil component. It is an enantiomer of a (R)-linalyl acetate. +5462265,Coenzyme B is a L-threonine derivative. It has a role as a coenzyme. It is a conjugate acid of a coenzyme B(3-). +91858568,Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp and a beta-(1->4)-galactotriose. +56927696,Guanethidine monosulfate is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has a role as an antihypertensive agent. It contains a guanethidine. +10074,"Beta-erythroidine is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has a role as a muscle relaxant and a plant metabolite. It is an indole alkaloid, a delta-lactone, an organic heterotetracyclic compound and a tertiary amino compound." +17732,"4-hydroxyphenytoin is a imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5. It has a role as a metabolite. It is an imidazolidine-2,4-dione and a member of phenols. It derives from a hydantoin." +15613503,"4,9-dimethyldodeca-2,4,6,8,10-pentaenedial is a 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions. It is an enal, a dialdehyde and an apo carotenoid." +53477574,"N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide is a tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tripeptide, a C-nitro compound, a member of furans and a member of indoles." +72551459,"(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA." +16061229,"Parasiloxanthin is a carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'. It has a role as a marine metabolite. It is a carotenol and a diol." +53355586,"(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-en-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a benzoate ester and an epoxide." +135563681,N-hexadecanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexadecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is an organic molecular entity and a N-acyl-(2S)-hydroxyglycinate. It is a conjugate base of a N-hexadecanoyl-(2S)-hydroxyglycine. +56927938,"(Z)-biformene is a diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It derives from a hydride of a labdane." +122198206,1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. +65091,"DCTP is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dCTP(3-)." +135885208,DY-731(1-) is an anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome. +56927844,17-hydroxylupanine is a quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. It is a quinolizidine alkaloid and a hemiaminal. It derives from a lupanine. It is a conjugate base of a 17-hydroxylupanine(1+). +91846204,6-(N-acetyl-D-glucosaminyl-1-phosphono)-D-mannose is a mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas. It has a role as a mammalian metabolite. It is a N-acyl-D-glucosamine 1-phosphate and a mannose phosphate. +2244,"Acetylsalicylic acid is a member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a platelet aggregation inhibitor, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a prostaglandin antagonist, a teratogenic agent, an anticoagulant, a plant activator, an EC 1.1.1.188 (prostaglandin-F synthase) inhibitor and a drug allergen. It is a member of benzoic acids, a member of salicylates and a member of phenyl acetates. It derives from a salicylic acid. It is a conjugate acid of an acetylsalicylate." +10637,"1,2-naphthoquinone-4-sulfonic acid is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has a role as a colorimetric reagent. It is an arenesulfonic acid and a naphthalenone." +5282970,"Tetranor-12R-HETE is a polyunsaturated fatty acid that consists of 4Z,6E,10Z-hexadecatrienoic acid bearing an additional 8R-hydroxy substituent. It has a role as a metabolite. It is a hydroxy polyunsaturated fatty acid and a long-chain fatty acid." +5283585,N-docosanoylsphingosine-1-phosphate is a ceramide 1-phosphate that is the N-docosanoyl derivative of sphingosine. It derives from a sphingosine and a docosanoic acid. It is a conjugate acid of a N-docosanoylsphingosine-1-phosphate(2-). +24798720,N-acetylmuramic acid 6-phosphate is a member of muramic acids. It has a role as an Escherichia coli metabolite. It derives from a N-acetylmuramic acid. It is a conjugate acid of a N-acetylmuramate 6-phosphate. +46224560,"Deoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a deoxycholoyl-CoA." +90657684,L-homocarnosine zwitterion is a zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocarnosine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a dipeptide zwitterion. It is a tautomer of a L-homocarnosine. +3081903,"1beta-hydroxymaprounic acid 3-p-hydroxybenzoate is a pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a maprounic acid and a 4-hydroxybenzoic acid." +70789002,"Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcNAcp is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +107917,"1-hydroxymidazolam is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes and an aromatic primary alcohol. It derives from a midazolam." +135501639,"N(2),N(2)-dimethylguanosine is a guanosine where the hydrogens of the amine group at C-2 are substituted by methyl groups. It has a role as a human metabolite." +135563785,"3-[(3-aminopropyl)amino]-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 3-amino-4-hydroxybenzoic acid in which one of the hydrogens attached to the amino group has been replaced by a 3-aminopropyl group. Derivative of aminohydroxybenzoic acid, a novel and abundant metabolite found in Acinetobacter baylyi ADP1 grown on quinate carbon source. It has a role as a bacterial metabolite. It is a primary amino compound, a secondary amino compound and a monohydroxybenzoic acid. It derives from a 3-amino-4-hydroxybenzoic acid." +1174,"Uracil is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one." +79034,12-hydroxylauric acid is a medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has a role as a human metabolite. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-hydroxylaurate. +25229651,"Enfumafungin is a triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has a role as an antifungal agent. It is a triterpenoid saponin, a monosaccharide derivative and a lactol." +91666409,"N-arachidonoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-)." +86289885,"Hbas#3 is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid." +187909,"6-chloro-D-tryptophan is a D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a D-tryptophan derivative, a 6-chlorotryptophan and a D-alpha-amino acid. It is a tautomer of a 6-chloro-D-tryptophan zwitterion." +101614935,"Dihydropyriculol is a member of the class of benzyl alcohols resulting from the formal reduction of the aldehyde group of pyriculol. Produced by the rice blast fungus Magnaporthe oryzae. It has a role as a fungal metabolite. It is a heptaketide, a tetrol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzyl alcohols and a member of phenols. It derives from a pyriculol." +24779042,1-eicosanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-eicosenoyl respectively. It derives from an icosanoic acid and an (11Z)-icos-11-enoic acid. +10293316,"Beta-D-GlcpNAc-(1->6)-D-Galp is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine." +132282478,"Oscr#31(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#31." +57339177,3'-ketolactose is a keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone. It has a role as a mouse metabolite. +124202384,"Resolvin T4(1-) is a docosanoid anion that is the conjugate base of resolvin T4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T4." +108156,"2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a bronchoconstrictor agent, a hematologic agent and a vasodilator agent." +56927758,Alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc-OMe is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative. +439963,"5-oxopentanoic acid is an oxopentanoic acid with the oxo group in the 5-position. It is an omega-oxo fatty acid, an aldehydic acid and an oxopentanoic acid. It is a conjugate acid of a 5-oxopentanoate." +9844971,"Beta-D-GlcpNAc-(1->4)-beta-D-GlcpA is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4)-glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-beta-D-glucosamine." +91826581,Lipid IIB(2-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid IIB; major species at pH 7.3. It is a conjugate base of a lipid IIB. +26035,"Aceprometazine is a phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position. It has a role as an anxiolytic drug, a sedative and a histamine antagonist. It is a member of phenothiazines, a tertiary amine, a methyl ketone and an aromatic ketone." +52950910,"1-oxo-3beta-hydroxyolean-18-ene is a pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic terpene ketone. It derives from a hydride of an oleanane." +139036296,"(6Z,9Z,12Z,15Z)-tricosa-1,6,9,12,15-pentaene is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite." +2724705,"Levoglucosan is a anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has a role as a human metabolite and a biomarker." +86290159,N-(2-hydroxybehenoyl)-D-galactosylsphingosine is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). It derives from a 2-hydroxybehenic acid. +22024758,ER-Tracke Blue-White DPX dye is a member of benzamides. It has a role as a fluorochrome. It derives from a dapoxyl (2-aminoethyl)sulfonamide. +6987464,"Lupanine(1+) is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lupanine." +9955,"2-aminopurine is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has a role as an antimetabolite. It is a member of 2-aminopurines and a nucleobase analogue." +14767871,Hexadecasphing-4-enine is a sphingoid that is the C16 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a hexadecasphing-4-enine(1+). +5288360,Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an antigen. +5283141,"12S-HHTrE is a trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of a 12(S)-HHTrE(1-)." +44199361,"N(6),N(6)-dimethyl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. It derives from an adenosine 5'-monophosphate." +135911936,"N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester is a organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. It is a L-lysine derivative, an organic phosphoramidate, a member of acetamides and a methyl ester. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-)." +51351724,Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->4)-beta-D-Galp is a trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose. +2478,"Busulfan is a methanesulfonate ester that is butane-1,4-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. An alkylating antineoplastic agent, it is used for the treatment of chronic myeloid leukemia (although it has been largely replaced by newer drugs). It is also used as an insect sterilant. It has a role as an insect sterilant, an antineoplastic agent, a teratogenic agent, a carcinogenic agent and an alkylating agent. It derives from a butane-1,4-diol." +6971051,O-acetyl-L-serine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3. It is a tautomer of an O-acetyl-L-serine. +53477613,"Ile-AlaPsi(CH2CH2)Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus." +91862198,Beta-D-Xylp-(1->2)-D-GlcpA is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid residues joined in sequence by a (1->2) glycosidic bond. It derives from a D-glucopyranuronic acid and a beta-D-xylose. +122164841,"2-methoxyresorcinol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyresorcinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a 2-methoxyresorcinol sulfate." +45266510,Glycan G10599 is a dolichyl diphosphooligosaccharide compound consisting of a branched tridecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite. +9940690,Beta-D-gentiobiosyl beta-D-glucosyl crocetin is a diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a beta-D-glucoside and a diester. +19734156,10-oxocaprate is the conjugate base of 10-oxocapric acid. It is an aldehydic acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 10-oxocapric acid. +14431937,"4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose is a monosaccharide derivative that is the 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose. It has a role as an epitope. It derives from an alpha-L-fucose." +778,"Homocysteine is a sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has a role as a fundamental metabolite. It is a sulfur-containing amino acid, a member of homocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a homocysteinate. It is a tautomer of a homocysteine zwitterion." +45479523,CMP-5'-phosphonoformate(3-) is an organophosphate oxoanion obtained by removal of three protons from CMP-5'-phosphonoformic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a CMP-5'-phosphonoformic acid. +129626686,"2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It derives from an 11(R)-HETE. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion." +792,3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate is an oxoalkyl phosphate and a member of imidazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-). +90658439,"Hepoxilin B3(1-) is a hepoxilin anion that is the conjugate base of hepoxilin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hepoxilin B3." +5316860,"Syringin is a monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a primary alcohol and a dimethoxybenzene. It derives from a trans-sinapyl alcohol." +6918506,"Peloruside A is a macrolide that is a novel secondary metabolite isolated from a New Zealand marine sponge, Mycale hentscheli. It has a role as a marine metabolite, an antimitotic, a microtubule-stabilising agent and an antineoplastic agent. It is a macrolide, a cyclic hemiketal, an ether, an organic heterobicyclic compound, a secondary alcohol and a primary alcohol." +189933,"2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has a role as an allergen. It is a member of thiazolidines and a monocarboxylic acid." +59603054,"Rigosertib(1-) is a monocarboxylic acid anion that is the conjugate base of rigosertib, resulting from the deprotonation of the carboxy group. The major species at pH 7.3. It is a conjugate base of a rigosertib." +16105266,"2-O-caffeoyl maslinic acid is a pentacyclic triterpenoid that is the 2-O-caffeoyl derivative of maslinic acid. It is isolated from the branch barks of Hippophae rhamnoides and acts as a radical scavenger. It has a role as a metabolite and a radical scavenger. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a cinnamate ester and a member of catechols. It derives from a maslinic acid and a trans-caffeic acid. It derives from a hydride of an oleanane." +53359459,"2-hydroxy-6-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]benzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols." +197189,Nebramycin 5' is a carbamoylkanamycin that is tobramycin bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a tobramycin. It is a conjugate base of a nebramycin 5'(5+). +129011029,"N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys is a triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist, a neuroprotective agent and an antineoplastic agent. It is a triacyl lipopeptide, a pentapeptide and a lipopeptide antibiotic." +443823,"Dihydro-nogalonic acid methyl ester is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone." +9543774,"1-alpha-linolenoyl-2-[(11Z)-icosenoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:4. It derives from an alpha-linolenic acid and an (11Z)-icos-11-enoic acid." +129626715,Lactogangliotetraosylceramide is a glycotetraosylceramide Having N-acetyl-beta-D-galactosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-beta-D-glucosyl as the glycotetraosyl component and which is acylated on the amino group by a tetracosanoyl group. A leukaemia-associated antigen with an unusual branching structure. It has a role as an antigen. It derives from a tetracosanoic acid. +72193806,"(3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z)-3-hydroxyicosadienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-)." +70678573,UDP-N-acetyl-D-mannosaminouronate(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-D-mannosaminouronic acid. It is a conjugate base of an UDP-N-acetyl-D-mannosaminouronic acid. +16752673,"6-diphospho-1D-myo-inositol pentakisphosphate is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol." +68276,3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'. +3080745,2-dehydro-3-deoxy-6-phospho-D-gluconic acid is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-). +25201132,N-methylethanolaminium phosphate(1-) is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-methylethanolamine phosphate. +7018164,Beta-D-idopyranose is a D-idopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-idopyranose. +91820096,"18-hydroxylinoleate is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxylinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-hydroxylinoleic acid." +86173,"Difenoconazole is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms. It has a role as an environmental contaminant, a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal, a conazole fungicide and a triazole fungicide." +25017717,"Jaspamide K is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol." +53355686,"Lamesticumin D is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a member of octahydronaphthalenes." +4473763,"8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid is a dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a dicarboxylic acid and a bridged compound. It is a conjugate acid of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate." +102571784,"5,20-DiHETE is a DiHETE that is 5-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a 5-HETE. It is a conjugate acid of a 5,20-DiHETE(1-)." +5316900,"3,3'-dimethylquercetin is a dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3' have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin." +53325673,"Crambescidin 800 is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent, an antimalarial and a marine metabolite. It is an alkaloid, a carboxylic ester, a member of guanidines, an organic heteropentacyclic compound, a secondary alcohol, a spiro compound, a primary amino compound and a monocarboxylic acid amide." +57449,D-lysine is the D-enantiomer of the alpha-amino acid lysine. It has a role as a bacterial metabolite and a fungal metabolite. It is a lysine and a D-alpha-amino acid. It is a conjugate base of a D-lysinium(1+). It is a conjugate acid of a D-lysinate. It is an enantiomer of a L-lysine. +17748671,Teicoplanin A2-3 is a teicoplanin A2 that has decanoyl as the variable N-acyl group. It has a role as a bacterial metabolite. +119054,"1-D-1,2-anhydro-myo-inositol is a conduritol epoxide resulting from the formal epoxidation of the double bond of (+)-conduritol B. It has a role as an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor and an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor. It derives from a (+)-conduritol B. It is an enantiomer of a 1-L-1,2-anhydro-myo-inositol." +6537204,"Rosaramicin is a macrolide antibiotic with activity against Neisseria gonorrhoeae, Chlamydia trachomatis, Ureaplasma urealyticum and Mycoplasma hominis. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative, an enone, an epoxide and an aldehyde." +447628,"1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a pyrimidone, a carbobicyclic compound, a C-glycosyl pyrimidine, a primary alcohol and a secondary alcohol. It derives from a thymine." +124202405,"11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 11,12-EET. It is a conjugate acid of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-)." +198243,Methyltetrahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. +161233,D-ribosylnicotinate is conjugate base of D-ribosylnicotinic acid. It has a role as a human metabolite. It is a conjugate base of a D-ribosylnicotinic acid. +134692076,Ganglioside GM2 (18:0) amide is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into a carboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0). +439506,N-acetylglycine-N-methylamide is an amino acid amide that is methylglycinamide with an acetyl group substituent on the amino group. It is an amino acid amide and a glycine derivative. It derives from a glycinamide. +5047209,Hydrosulfide is a sulfur hydride. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydrogen sulfide. It is a conjugate acid of a sulfide(2-). +102011,"16alpha,17alpha-dihydroxyprogesterone acetophenide is a 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone." +53239790,UDP-N-acetyl-beta-L-fucosamine(2-) is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-beta-L-fucosamine. +146014736,"N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a disaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a disaccharide derivative and a member of biotins." +517055,"Sodium benzoate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion. It has a role as an antimicrobial food preservative, a drug allergen, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an algal metabolite, a human xenobiotic metabolite and a plant metabolite. It contains a benzoate." +996,"Phenol is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate." +71668279,"5'-d[GCGAGTGAT(6-4)TATGGACGG]-3' is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-A-G-T-G-A-T-T-A-T-G-G-A-C-G-G, with a (6-4) lesion at the central two thymidine residues (PDB entry: 3VW3)." +136041704,2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid. +50900413,"(-)-(4S,5S,8R,10R)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-oic acid 18,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a tetracyclic diterpenoid and a cyclic terpene ketone." +8955,"Pregnenolone is a 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane." +24778487,"Prostaglandin D2 1-glyceryl ester is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a prostaglandins D, an alicyclic ketone, a 1-monoglyceride and a secondary allylic alcohol. It derives from a prostaglandin D2." +132274134,Ara6-TTYVVNP is a glycopeptide consisting of the Ara6 epitope attached to a Thr-Thr-Tyr-Val-Val-Asn-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group. +53477652,"Alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CO2Me is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a disaccharide derivative and a methyl ester." +31762,"Dihydro-beta-erythroidine is an organic heterotetracyclic compound resulting from the partial hydrogenation of the 1,3-diene moiety of beta-erythroidine to give the corresponding 2-ene. It has a role as a nicotinic antagonist. It is an organic heterotetracyclic compound, a delta-lactone and a tertiary amino compound. It derives from a beta-erythroidine." +71581060,C80 D-glucose mono(keto-meromycolate) is a mycolate ester formed by esterification of keto-meromycolic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a keto-meromycolic acid and a D-glucopyranose. +2987927,"Monastrol is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol." +46878553,Beta-D-Gal-(1->4)-alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-L-Hep is an amino tetrasaccharide and epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +6429708,Ethyl 2-hydroxy-3-phenylpropanoate is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It derives from a 3-hydroxy-3-phenylpropionic acid. +11986721,Ethylferrocene is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It derives from a hydride of a ferrocene. +27655,"2-chlorosuccinic acid is a C4-dicarboxylic acid that is succinic acid substituted at position 2 by a chloro group. It is an alpha,omega-dicarboxylic acid, a C4-dicarboxylic acid and a chlorocarboxylic acid. It derives from a succinic acid." +138388138,"Cyclic di-UMP(2-) is a cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is an organophosphate oxoanion and a cyclic pyrimidine dinucleotide." +16116472,"Schweinfurthin E is a stilbenoid that is the 5-O-methyl ether derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite. It is a stilbenoid, a member of resorcinols, an organic heterotricyclic compound and a cyclic ether. It derives from a vedelianin." +45266908,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure. It has a role as an antigen and an epitope. +56834385,"Klymollin A is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as a coral metabolite. It is a macrocycle, a eunicellin diterpenoid, an acetate ester, a cyclic ketone, an oxacycle and an organochlorine compound." +75792,"(R)-thalidomide is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre. It has a role as a sedative. It is an enantiomer of a (S)-thalidomide." +132282065,Ascr#1(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#1. The conjugate base of ascr#1 and the major species at pH 7.3. It is a conjugate base of an ascr#1. +181659,3-(benzyloxy)-3-oxopropanoic acid is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and a benzyl ester. It derives from a malonic acid and a benzyl alcohol. +86289461,"12-HPEPE is a hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 12-HPEPE(1-)." +11966123,Oxalyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid. It has a role as an Escherichia coli metabolite. It derives from an oxalic acid. It is a conjugate acid of an oxalyl-CoA(5-). +86289851,"Bhos#26 is an omega-hydroxy fatty acid ascaroside that is oscr#26 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#26 and a (3R)-3,15-dihydroxypentadecanoic acid. It is a conjugate acid of a bhos#26(1-)." +3469,"2,5-dihydroxybenzoic acid is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate." +146170853,2-thiocytidine 5'-monophosphate(2-) is a 2-thiocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. +53262286,2-hydroxyglutarate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid monoanion and a 2-hydroxyglutarate. It derives from a glutarate(1-). It is a conjugate base of a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(2-). +86289861,1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a hemisuccinate. It derives from a succinic acid. It is a conjugate acid of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-). +132274123,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-alpha-D-ManpO[CH2]3NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside. +24778766,1-[(9Z)-hexadecenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl and (11Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a palmitoleic acid. +122164832,"2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl. It is a lysophosphatidylcholine(0:0/16:1), a palmitoleic acid and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine." +42626469,"2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole is a 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It derives from a 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-)." +91855484,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc. +12462821,4-methoxy-4-oxo-3-phenylbutanoic acid is a dicarboxylic acid monoester that is methyl succinate substituted at position 2 by a phenyl group. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 4-methoxy-4-oxo-3-phenylbutanoate. +11831558,"Zinc ferrite is a mixed metal oxide with formula Fe2O4Zn. It is a mixed metal oxide, a zinc coordination entity and an iron coordination entity. It contains an iron(3+)." +10176320,"3-(5-oxoisoxazolin-4-yl)-L-alanine is a member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion." +16061183,"N-[(5Z,8Z,14Z)-11,12-epoxyicosatrienoyl]ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 11,12-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 11,12-EET." +7048703,"3,3',5-triiodo-L-thyronine zwitterion is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine." +124202398,"(18S)-resolvin E2(1-) is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E2." +25105081,1-O-(alpha-D-galactopyranosyl)-N-[11-(4-methoxyphenyl)undecanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +134692035,"Cyclooctat-9-en-5,7-diol is a carbotricyclic compound that is cyclooctatin in which the hydroxymethyl substituent has been reduced to the corresponding methyl group. It is the biosynthetic precursor of cyclooctatin. It is a diterpenoid, a carbotricyclic compound, a secondary alcohol and a tertiary alcohol. It derives from a cyclooctatin." +91825626,4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 16-hydroxy-2-oxohexadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a primary alcohol. +54675871,"3-hydroxyanthranilate is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate." +146170784,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GalpO[CH2]2NH2 is a pentasaccharide derivative consisting of beta-D-galactose at the reducing end linked glycosidically to a 2-aminoethyl group, while having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is a glycoside and a pentasaccharide derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp." +12010496,"(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." +3292996,3-(1H-indol-3-yl)propanoate is a monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(1H-indol-3-yl)propanoic acid. +16231,"Amiloride is a member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. It has a role as a sodium channel blocker and a diuretic. It is a member of pyrazines, an organochlorine compound, an aromatic amine and a member of guanidines. It is a conjugate base of an amiloride(1+)." +129626680,"(5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid is a hydroperoxy(hydroxy)icosatetraenoic acid that is (7E,9E,11Z,13E)-icosatetraenoic acid carrying 2 hydroxy substituents at positions 5S and 6R as well as a hydroperoxy substituent at position 15S. It is a secondary allylic alcohol, a diol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate." +5801,2-aminophenol is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has a role as a bacterial metabolite. +86289726,"(2E,20R)-20-hydroxyhenicos-2-enoic acid is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid." +146026569,"Neurotensin(1+) is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin." +53262308,Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glc-ol is an alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It derives from a D-glucitol. +11724191,"Triptoquinone B is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid and a primary alcohol." +151166,"Lumiracoxib is an amino acid that is phenylacetic acid which is substituted at position 2 by the nitrogen of 2-chloro-6-fluoroaniline and at position 5 by a methyl group. A highly selective cyclooxygenase 2 inhibitor, it was briefly used for the treatment of osteoarthritis, but was withdrawn due to concersns of hepatotoxicity. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is an organofluorine compound, an organochlorine compound, an amino acid, a secondary amino compound and a monocarboxylic acid." +91828209,"(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoate is an octatriacontapentaenoate that is the conjugate base of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid." +122198213,1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine. +91666398,N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine. +14132344,"1-O-vanilloyl-beta-D-glucose is an O-acyl carbohydrate that is beta-D-glucose bearing a vanilloyl substituent at position 1. It derives from a vanillic acid and a 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose." +9815514,"Cotinine N-oxide is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine. It has a role as a drug metabolite, a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a N-alkylpyrrolidine, a member of pyrrolidin-2-ones and a member of pyridine N-oxides. It derives from a nicotine." +107544,"L-tyrosine 2-naphthylamide is an L-tyrosine derivative that is the amide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tyrosine derivative." +15672202,"Pyraflufen is a monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monofluorobenzenes, a member of pyrazoles, a member of monochlorobenzenes, a biaryl, an aromatic ether and a monocarboxylic acid." +86289494,"1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine." +91850664,"Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc." +14385,"3,3',4',5-tetrachlorosalicylanilide is a salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has a role as a drug allergen. It is a member of salicylanilides and a dichlorobenzene. It derives from a salicylanilide." +4913,"Procainamide is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor." +52937682,6-hydroxy platensimycin A1 methyl ester is an aromatic amine and a monohydroxybenzoic acid. It has a role as a metabolite. It derives from a salicylic acid. +44576257,"17-oxoresolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 8 positions as well as an oxo group at the 17-position (the 7S,8R-stereoisomer). It has a role as a human xenobiotic metabolite. It is a diol, an oxo fatty acid, a resolvin, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 17-oxoresolvin D1(1-)." +72715844,(3R)-hydroxyhexadecanedioyl-CoA is an (R)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3R)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3R)-hydroxyhexadecanedioyl-CoA(5-). +20056950,Cortisol phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is a conjugate base of a cortisol phosphate. +5284421,Methyl linoleate is a fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis. It has a role as a plant metabolite. It derives from a linoleic acid. +91666422,N-(11Z)-icosenoylsphingosine is an N-icosenoylsphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid. +71384704,"2-hydroxypalmityl palmitate is a palmitate ester resulting from the formal condensation of palmitic acid with 1,2-hexadecandiol. It derives from a 1,2-hexadecanediol." +44483163,"IWR-1-endo is a dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It has a role as an axin stabilizer and a Wnt signalling inhibitor. It is a dicarboximide, a bridged compound, a member of quinolines and a member of benzamides." +20977167,"4,8-dimethylnonanoate is a branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 4,8-dimethylnonanoic acid." +11230,"4-terpineol is a terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, an antibacterial agent, an antioxidant, an anti-inflammatory agent, an antiparasitic agent, an antineoplastic agent, an apoptosis inducer and a volatile oil component. It is a terpineol and a tertiary alcohol." +92136204,"3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-dioctoanoyl-sn-glycerol is a glycolipid that consists of 1,2-dioctanoyl-sn-glycerol having an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative." +11988282,Allarate(2-) is an allaric acid anion that is the dianion resulting from the deprotonation of both the carboxy groups of allaric acid. It is a conjugate base of an allarate(1-). +9928315,"Cathestatin A is a dicarboxylic acid monoamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-phenylalaninamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is a monocarboxylic acid, a primary amino compound, an epoxide and a dicarboxylic acid monoamide." +14048931,"2-aminoicosane-1,3-diol is an aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is an aminodiol and a sphingoid. It derives from an icosane." +86583389,"3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate is 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid." +447331,"(S)-2-(4-nitrobenzyl)-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle, a tetracarboxylic acid and a C-nitro compound. It derives from a DOTA." +5280980,"Clavulanic acid is antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes. It has a role as an antibacterial drug, a bacterial metabolite, an anxiolytic drug and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a conjugate acid of a clavulanate." +17097,"2,2',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene." +72168,"Zolasartan is a member of the class of 1-benzofurans that is 3-bromo-1-benzofuran which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 2 and by a (2-butyl-5-carboxy-4-chloro-1H-imidazol-1-yl)methyl group at position 5. It is an angiotensin II receptor type 1 (AT1) antagonist and was in clinical trials for the treatment of hypertension (now discontinued). It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, an imidazolyl carboxylic acid, a member of 1-benzofurans, an organochlorine compound, an organobromine compound, a monocarboxylic acid and a biaryl. It is a conjugate acid of a zolasartan(2-)." +5460974,L-cysteinate(1-) is the L-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a cysteinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-cysteine and a L-cysteine zwitterion. It is a conjugate acid of a L-cysteinate(2-). It is an enantiomer of a D-cysteinate(1-). +51351711,"4,6-pyr-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-L-Rhap is an amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a carbohydrate derivative and a cyclic ketal." +24778979,"1-[(9Z,12Z)-octadecadienoyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid and a linoleic acid." +10857465,"Ambroxan is a diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is an organic heterotricyclic compound and a diterpenoid." +115149,"Amarogentin is a secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a metabolite. It is a secoiridoid glycoside and a monosaccharide derivative." +126456486,15-oxo-ETE-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 15-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-oxo-ETE-CoA. +71464543,"O-(11-carboxyundecanoyl)carnitine is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine." +40466954,"Escitalopram(1+) is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram. It is a conjugate acid of an escitalopram. It is an enantiomer of a (R)-citalopram(1+)." +947,"Dinitrogen is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has a role as a member of food packaging gas and a food propellant. It is a diatomic nitrogen, a gas molecular entity and an elemental molecule. It is a conjugate base of a diazynium." +6428782,(2Z)-hexenal is a 2-hexenal in which the olefinic double bond has Z configuration. It has a role as a plant metabolite. +23238195,Midodrine(1+) is an ammonium ion resulting from the protonation of the primary amino group of midodrine. It is a conjugate acid of a midodrine. +440558,7-dehydrodesmosterol is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It derives from a desmosterol. +9378,3-(4-hydroxyphenyl)lactic acid is a 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite and a bacterial metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)lactate. +36207,Mesoridazine besylate is the benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It contains a mesoridazine. +14035030,Beta-D-glucosyl-N-hexadecanoylsphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +72193727,"Dodecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of dodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a dodecanedioyl-CoA." +11346162,"(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone." +44140548,UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate is a member of glucuronates and an UDP-amino sugar. It derives from a D-glucuronate. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid. +101062653,"Triptohypol D is a pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an ether and a secondary alcohol. It derives from a hydride of an ursane." +72551474,"(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA." +24771785,"3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid." +9548590,Chenodeoxycholate is conjugate base of chenodeoxycholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a chenodeoxycholic acid. +132282457,Oscr#24-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#24. It derives from an oscr#24. It is a conjugate acid of an oscr#24-CoA(4-). +86289930,"N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-) is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine." +50909853,"DTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-glucose." +46926226,2-oxepin-2(3H)-ylideneacetyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxepin-2(3H)-ylideneacetyl-CoA. +21145064,(S)-3-(indol-3-yl)-2-oxobutyrate is the conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate base of a (S)-3-(indol-3-yl)-2-oxobutyric acid. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyrate. +91825732,"20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA." +9852086,"Ginsenoside C-K is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antineoplastic agent, a hepatoprotective agent, an anti-allergic agent and an anti-inflammatory agent. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +49852391,"(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid." +38356808,"Ent-glycosmisate is a monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2S,3R)-glycosmisic acid." +21723447,"14-hydroxyicajine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a secondary alcohol." +96388,"3-(methylaminomethyl)indole is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has a role as a plant metabolite. It is an aminoalkylindole, a secondary amino compound and an indole alkaloid." +90659810,Beta-D-glucosyl-(1<->1')-N-tetracosanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +21145099,"(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate is conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid." +9547099,1-O-oleoyl-sn-glycero-3-phosphoserine is a 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position. It derives from a glycerol. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoserine(1-). +36982,"2,4'-dichlorobiphenyl is a dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is a dichlorobiphenyl and a member of monochlorobenzenes." +12131,Tricaproin is a triglyceride obtained by condensation of each of the three hydroxy groups of glycerol with hexanoic (caproic) acid. It has a role as an insect repellent. It is a triglyceride and a hexanoate ester. +53478821,"1-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (15Z)-tetracosenoyl respectively. It derives from a gamma-linolenic acid and a (15Z)-tetracosenoic acid." +439520,Bile salt is a sodium salt of the conjugate of any bile acid with either glycine or taurine. It is a cholanoid and an organic sodium salt. +46878551,Lipid II(3-) is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is a conjugate base of a lipid II. +132282069,"Oscr#19(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#19, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#19." +70678642,"2-oxo-3-(5-oxofuran-2-ylidene)propanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid." +139036277,"6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate is an enolate anion resulting from the deprotonation of the hydroxy group of 6-chloro-3-hydroxypyridine-2,5-dione. The major species at pH 7.3. It is a conjugate base of a 6-chloro-3-hydroxypyridine-2,5-dione." +72551440,"Isorhamnetin 7-O-beta-L-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin." +86289772,Oscr#10 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid. It is a conjugate acid of an oscr#10(1-). +11151622,"(R)-N-trans-feruloyloctopamine is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of the amino group of (R)-octopamine with the carboxy group of ferulic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, a plant metabolite and an antitubercular agent. It is a member of cinnamamides, a member of phenols, a monomethoxybenzene and a secondary carboxamide. It derives from a (R)-octopamine and a ferulic acid." +86290114,(R)-isoconazole(1+) is an organic cation obtained by protonation of the imidazole group of (R)-isoconazole. It is a conjugate acid of a (R)-isoconazole. It is an enantiomer of a (S)-isoconazole(1+). +24778767,1-[(9Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a palmitoleic acid. +45480583,Scalarane is a hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids. +44263321,4alpha-hydroxymethyl-4beta-methyl-5alpha-8-cholesten-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying hydroxymethyl and methyl substituents at position 4. It has a role as a human metabolite. It is a cholestanoid and a 3beta-sterol. +52926065,1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-). +71306350,"Gibberellin A34(1-) is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A34." +25203411,"Icosanoyl-CoA(4-) is tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-)." +44224046,Pentadecaprenyl diphosphate is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +70678594,"Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-)." +135398729,"Biopterin is a pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins; the L-erythro isomer occurs widely in nature. It has a role as a metabolite and a coenzyme." +91809505,"N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide is a glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. It has a role as an antigen. It is a thiocarboxamide and a glycosphingolipid. It derives from a 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine." +71751316,"1-oleoyl-3-linoleoylglycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and linoleoyl respectively. It is a diacylglycerol 36:3 and a 1,3-diglyceride. It derives from an oleic acid and a linoleic acid." +441069,(S)-norreticuline is a norreticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-norreticuline(1+). It is an enantiomer of a (R)-norreticuline. +56927954,"17-hydroxylupanine(1+) is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 17-hydroxylupanine." +91846911,"Beta-D-GlcpNAc-(1->6)-D-Manp is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides, a glycosylmannose derivative and a glucosamine oligosaccharide." +91828225,Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide. +101956199,"(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one is a pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has a role as a bacterial xenobiotic metabolite. It is a pentol, a ketone and a secondary alcohol." +5281871,"3,4-dihydroxycinnamaldehyde is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of catechols and a member of cinnamaldehydes." +5312396,"(3E,5E)-tridecadienoic acid is a tridecadienoic acid with double bonds at positions 3 and 5 (both E isomer). It has a role as a metabolite." +9548902,Taurochenodeoxycholate is an organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a human metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurochenodeoxycholic acid. +11277770,"1,7-bis-(4-hydroxyphenyl)-2,4,6-heptatrienone is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a polyphenol, an enone and an aromatic ketone." +91862458,"Beta-D-GlcA3S-(1->4)-D-Xylp is a disaccharide derivative consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and D-xylopyranose joined by a (1->4) glycosidic linkage. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate." +2817424,"{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid is a member of 1,3,4-oxadiazoles, a member of furans and a C-nitro compound. It derives from an acetic acid." +5455,"Thiram is an organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid." +91590,"Irgarol 1051 is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has a role as an antifouling biocide, a xenobiotic and an environmental contaminant. It is an aryl sulfide, a member of cyclopropanes and a diamino-1,3,5-triazine. It derives from a 1,3,5-triazine-2,4-diamine. It derives from a hydride of a 1,3,5-triazine." +101173,Serine hydroxamate is a hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine. It has a role as an EC 6.1.1.11 (serine--tRNA ligase) inhibitor. It is a hydroxamic acid and a serine derivative. +6326658,"Verrucarin A is a trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group. It is a trichothecene, a macrolide antibiotic, an epoxide, a macrotriolide and an organic heterotetracyclic compound." +60201795,"(7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7R- and 14S-positions. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a hepatoprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +697993,"1,3-benzothiazole-2-thiol is 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. It has a role as a carcinogenic agent and a metabolite. It is a member of benzothiazoles and an aryl thiol." +91865193,D(Gs)19dG is a phosphorothioate oligonucleotide consisting of twenty 2'-deoxyguanosine residues connected via 3'->5' phosphodiester linkages. It has a role as an antigen and an antisense oligonucleotide. +5284371,"Codeine is a morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has a role as an opioid analgesic, an antitussive, an opioid receptor agonist, a prodrug, a xenobiotic, an environmental contaminant and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid. It derives from a morphine. It is a conjugate base of a codeine(1+)." +29029,"Clindamycin is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organochlorine compound and a semisynthetic derivative. It derives from a lincomycin." +53477593,Alpha-D-Gal-(1->4)-beta-D-Gal-OEt is a glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a glycoside and a disaccharide derivative. +2566,"Carbofuran is a carbamate ester and a member of 1-benzofurans. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and a nematicide." +91848006,Beta-D-Galp-(1->6)-beta-D-Galf is a disaccharide consisting of a beta-D-galactopyranose residue and a beta-D-galactofuranose residue joined in sequence by a (1->6) glycosidic bond. It is a galactooligosaccharide and a glycosylgalactose. +3576790,Ponceau S(4-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Ponceau S. It is a conjugate base of a Ponceau S (acid form). +73443132,"Iso-precytochalasin is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound." +51634,Miglustat is a hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor and an anti-HIV agent. It is a member of piperidines and a tertiary amino compound. It derives from a duvoglustat. +91703257,"Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate is a member of the class of pyridines that is pyridine substituted by a (2-methylpropoxy)carbonyl and a (2-phenylethoxy)carbonyl group at positions 2 and 6 respectively. It has a role as a metabolite. It is a member of pyridines, a diester and a member of dicarboxylic acids and O-substituted derivatives." +86289281,(2S)-2-acetamido-4-aminobutanoic acid zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of (2S)-2-acetamido-4-aminobutanoic acid; major species at pH 7.3. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid. +6443791,"4,4'-diaponeurosporene is an apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and E-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus. It is an apo carotenoid triterpenoid, a triterpene and a polyene." +94291,"20,22-dihydrodigoxigenin is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a digoxigenin." +259994,"(R)-propane-1,2-diol is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (S)-propane-1,2-diol." +70789050,Ins-1-P-Cer(d20:0/24:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as tetracosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). +52951748,"Pedunculosumoside F is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol." +10667,"1,2-naphthoquinone is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene." +449381,"Oseltamivir acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has a role as an antiviral drug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a marine xenobiotic metabolite. It is a cyclohexenecarboxylic acid, an acetate ester, an amino acid and a primary amino compound." +51041526,"Combretanone G is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3, a hydroxy group at position 7 and a methoxy group at position 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a pentacyclic triterpenoid, an ether, a secondary alcohol and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane." +71464661,"Glu-Gly-Trp is a tripeptide composed of L-glutamic acid, glycine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a glycine and a L-tryptophan." +6915910,"Naphthol green B is an organic sodium salt composed of iron(3+), sodium and 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate ions in a 1:1:3 ratio. Used to stain collagen and animal tissue. It has a role as a histological dye. It is an organic sodium salt and an iron coordination entity. It contains a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate." +5333955,4-[4-(dimethylamino)styryl]-N-methylpyridinium iodide is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-dimethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-[4-(dimethylamino)styryl]-N-methylpyridinium. +4485,"Nifedipine is a dihydropyridine, a methyl ester and a C-nitro compound. It has a role as a calcium channel blocker, a vasodilator agent, a tocolytic agent and a human metabolite." +4036,Meclofenamic acid(1-) is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid. +544,Arsenite(3-) is an arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid. It is an arsenite ion and a trivalent inorganic anion. It is a conjugate base of an arsenite(2-). +12532,Stearonitrile is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid. +23582917,"Caribenol B is a cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cyclic terpene ketone, a carbotricyclic compound, a diol, a tertiary alcohol, an enone and a tertiary alpha-hydroxy ketone." +102287,"2,5-didehydro-D-gluconic acid is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate." +10437950,"Orbiculin E is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid." +440159,Thiomorpholine-3-carboxylic acid is a thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion. +202195,Colistin A is a polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic. +9547612,"1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3 is a hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2. It has a role as a metabolite. It is a member of D3 vitamins, a hydroxycalciol and a tetrol. It derives from a calcitriol." +70697798,"3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid." +13548877,"2,7-dihydroxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthalenediols. It is a conjugate acid of a 2,7-dihydroxy-5-methyl-1-naphthoate." +31285,1-nonene is an alkene that is nonane containing one double bond located at position 1. It has a role as a plant metabolite and a mammalian metabolite. +90659848,"Alpha-Neup5,9Ac2-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It is an amino trisaccharide and a glucosamine oligosaccharide." +9969573,"Spirotetramat is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles." +86290042,"(25S)-3alpha-hydroxy-5alpha-cholest-7-en-26-oic acid is a steroid acid that is 5alpha-cholest-7-en-26-oic acid that has S configuration at position 25 and is substituted by a hydroxy group at the 3alpha position. It is an endogenous ligand for DAF-12 in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3alpha-hydroxy steroid, a steroid acid, a monocarboxylic acid and a cholestanoid." +11966254,Maleate(1-) is a hydrogen butenedioate that is the conjugate base of maleic acid. It is a hydrogen butenedioate and a maleate. It is a conjugate base of a maleic acid. It is a conjugate acid of a maleate(2-). +135414246,Disodium 5'-guanylate is an organic sodium salt that is the disodium salt of GMP. It has a role as a flavouring agent. It contains a guanosine 5'-monophosphate(2-). +76961883,"(S)-eberconazole is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (S)-enantiomer of eberconazole. It is a conjugate base of a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole." +25246244,1-ammonio-1-deoxy-scyllo-inositol is the conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group. It is a conjugate acid of a 1-amino-1-deoxy-scyllo-inositol. +444030,"Darifenacin hydrobromide is the hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has a role as a muscarinic antagonist. It contains a darifenacin." +50900048,"(-)-Alstolucine C is an alkaloid, a methyl ester, an organic heteropentacyclic compound and a tertiary amine oxide. It has a role as a metabolite." +132472312,"(8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid is a docosanoid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate." +91825691,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide and a glucosamine oligosaccharide." +70678928,Clathsterol(2-) is a steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is a conjugate base of a clathsterol disulfonic acid. +157722,"Karetazan is a member of the class of 4-pyridones that is N-ethyl-4-pyridone that is substituted at positions 2, 3, and 6 by p-chlorophenyl, carboxy, and methyl groups, respectively. It is used (particularly as its potassium salt, known as karetazan-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a monocarboxylic acid, a member of monochlorobenzenes, a biaryl and a member of 4-pyridones. It is a conjugate acid of a karetazan(1-)." +23665763,Sodium hydrogensulfite is an inorganic sodium salt and a sulfite salt. It has a role as a mutagen. It contains a hydrogensulfite. +192934,3-(4-aminophenyl)pyruvic acid is a 2-oxo monocarboxylic acid that is 3-(4-aminophenyl)propanoic acid which is substituted by an oxo group at position 2. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-aminophenyl)pyruvate. +44140606,5-(N-hexadecanoyl)aminofluorescin is a fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has a role as a fluorochrome. It is a xanthene dye and an amidobenzoic acid. It derives from a fluorescin. +10020353,"N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, an organochlorine compound and a tertiary amino compound. It is a conjugate acid of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)." +131708359,N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-sn-glycero-3-phospho-L-serine It derives from a 1-stearoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-). +16019984,(4R)-5-oxo-L-leucine is a L-leucine derivative that is L-leucine substituted by an oxo group at position 5. It is a non-proteinogenic L-alpha-amino acid and a L-leucine derivative. +442261,"Betagarin is an extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively. It is a dimethoxyflavanone, an extended flavonoid and an organic heterotricyclic compound." +91826549,"3-[(2-aminoethyl)thio]-6-ethyl-1-azabicyclo[3.2.0]heptan-7-one is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and ethyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound." +135903076,DY-682 is an organic trisodium salt having 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It is an organic sodium salt and a DY-682(2-). +192763,3-hydroxy-L-valine is a hydroxy-L-valine which carries a hydroxy group at position 3. It has a role as a fungal metabolite. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-valine. +15098566,"4-hydroxy-2-methoxyphenyl 1-O-beta-D-glucopyranoside is a monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a beta-D-glucoside, an aromatic ether, a monosaccharide derivative and a member of phenols." +53239765,Soyasapogenol A 3-O-beta-glucuronide is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol A. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol A. It is a conjugate acid of a soyasapogenol A 3-O-beta-glucuronate. +25201749,UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-). +134160304,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-D-Manp is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->3) and alpha(1->6), to the residue proximal to that at the reducing end is also linked alpha(1->6) a fourth D-mannose residue." +160666,SAICAR is a 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a succinic acid. It is a conjugate acid of a SAICAR(4-). +92136112,"(Z)-N-cyclopropyldodec-2-enamide is an enamide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine." +24796781,Nonylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a nonyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a nonylsulfamate. +442789,Furcatin is a disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has a role as a metabolite. It derives from a beta-D-apiofuranosyl-(1->6)-D-glucopyranose. +5281639,"Isoathyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7 and a methoxy group at position 6. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol." +12311180,"9beta-pimara-7,15-dien-19-oic acid is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding carboxylic acid. It is a pimarane diterpenoid and a monocarboxylic acid. It is a conjugate acid of a 9beta-pimara-7,15-dien-19-oate." +6994984,N-benzoyl-D-arginine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide and a D-arginine derivative. It is an enantiomer of a N-benzoyl-L-arginine 2-naphthylamide. +6971097,Alpha-L-altropyranose is an L-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-D-altropyranose. +25245445,"3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a nonaprenyl group. It is a member of phenols, a monohydroxybenzoic acid and a methoxybenzoic acid. It derives from a 3-nonaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoate." +135926551,Nocardicin E(1-) is conjugate base of nocardicin E. It is a conjugate base of a nocardicin E. It is a conjugate acid of a nocardicin E(2-). +125601,4-nitrosoprocainamide is a benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is a member of benzamides and a nitroso compound. +3014873,"2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide is a methionine derivative that is the amide obtained by formal condensation of the carboxy group of methionine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a methionine derivative." +5460782,L-valinium is the L-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a L-valine. It is an enantiomer of a D-valinium. +25242627,"Motualevic acid F is a 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid and an organobromine compound. It derives from a 2H-azirine." +656816,Hexadecasphinganine is a sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. It is a sphingoid and an aminodiol. It derives from a hexadecasphing-4-enine. It is a conjugate base of a hexadecasphinganine(1+). +446596,"Mupirocin is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has a role as a bacterial metabolite, an antibacterial drug and a protein synthesis inhibitor. It is a monocarboxylic acid, a member of oxanes, an epoxide, a secondary alcohol, a triol and an alpha,beta-unsaturated carboxylic ester. It is a conjugate acid of a mupirocin(1-)." +54710960,Trans-sinapate is a member of the class of cinnamates that is the conjugate base of trans-sinapic acid. It has a role as a plant metabolite. It is a conjugate base of a trans-sinapic acid. +160502,"Actinodaphnine is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid." +5460918,"Purpurosamine C is a tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6. It is an amino monosaccharide and a tetradeoxyhexose derivative." +10548300,"2'-hydroxy-3,7,8,4',5'-pentamethoxyflavone is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a flavone." +90659829,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tricosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid. +9565,"Glymidine is a sulfonamide that is N-(pyrimidin-2-yl)benzenesulfonamide which is substituted at position 5 of the pyrimidine ring by a 2-methoxyethoxy group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a member of pyrimidines, a sulfonamide and a diether. It is a conjugate acid of a glymidine(1-)." +131953086,Calcidiol 3-O-(beta-D-glucuronate) is a steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 3-O-(beta-D-glucuronide). +122198225,"Caffeic acid 3-sulfate(2-) is a phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a phenyl sulfate oxoanion and an unsaturated fatty acid anion. It derives from a trans-caffeic acid. It is a conjugate base of a caffeic acid 3-sulfate." +81134,5-nitrovanillin is a member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. It is a member of benzaldehydes and a member of 2-nitrophenols. It derives from a vanillin. +14131409,"Beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp is an amino trisaccharide consisting of 2-acetamino-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a lactose and a beta-D-GlcpNAc-(1->4)-beta-D-Galp." +122164837,"Methyl-4-hydroxybenzoate O-sulfate is a benzoate ester that is methyl-4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is a benzoate ester, a methyl ester and an aryl sulfate. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a methyl-4-hydroxybenzoate O-sulfate(1-)." +5484238,"Orlandin is a member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy groups at the 7 and 7' positions are replaced by hydroxy groups. A fungal metabolite, its isolation from Aspergillus niger was first reported in 1979. It has a role as an Aspergillus metabolite. It is a conjugate acid of an orlandin(1-)." +50986209,CDP-1L-myo-inositol(2-) is an inositol phosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3. It is a conjugate base of a CDP-1L-myo-inositol. +7045,"Quinoxaline is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, an ortho-fused heteroarene and a naphthyridine." +11966218,1-pyrroline-2-carboxylate is the anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-pyrroline-2-carboxylic acid and a 1-pyrroline-2-carboxylic acid zwitterion. +92150,"N(omega)-phospho-L-arginine is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has a role as an animal metabolite. It is a phosphagen, a L-arginine derivative, a non-proteinogenic L-alpha-amino acid and a phosphoamino acid. It is a conjugate acid of a N(omega)-phosphonato-L-arginine." +10613719,"1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one is a diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone." +2249,"Atenolol is an ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent, a sympatholytic agent, a xenobiotic and an environmental contaminant. It is a member of ethanolamines, a monocarboxylic acid amide and a propanolamine." +70679028,Methyltelluronic acid is a tellurium oxoacid that is telluronic acid in which the hydrogen atom attached to tellurium is substituted by a methyl group. It is a tellurium oxoacid and a one-carbon compound. It is a conjugate acid of a methanetelluronate(1-). +124258,"(2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2R)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid and a 3'-hydroxyflavonoid." +4686862,4-nitrophenyl phosphate(2-) is an organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate. It is a conjugate base of a 4-nitrophenyl phosphate. +66603,"Tetrachlorohydroquinone is a tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. It is a tetrachlorobenzene and a member of chlorohydroquinones. It derives from a 1,2,4,5-tetrachlorobenzene. It is a conjugate acid of a 2,3,5,6-tetrachlorobenzene-1,4-bis(olate)." +146170776,"Neocasomorphin is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a neocasomorphin(1-)." +5748567,"Magenta II is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a magenta II(1+)." +91865076,"Motixafortide is a heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019. It has a role as an apoptosis inducer, an antineoplastic agent and a C-X-C chemokine receptor type 4 antagonist." +91735,"Diflufenican is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ether, a member of (trifluoromethyl)benzenes and a pyridinecarboxamide." +101140117,L-trihomomethionine is an L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a trihomomethionine. It is a tautomer of a L-trihomomethionine zwitterion. +14993215,"2,6-dimethyl-4-tetradecylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound." +22357942,"Versiconol is a polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has a role as an Aspergillus metabolite. It is a polyphenol and a tetrahydroxyanthraquinone." +3526,"Iminoctadine is a member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group. Once used as a fungicidal seed dressing, it is no longer approved for use in the European Union. It has a role as an antifungal agrochemical. It is a member of guanidines, a secondary amino compound and an aliphatic nitrogen antifungal agent." +26987,"Clemastine is 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It is a N-alkylpyrrolidine and a member of monochlorobenzenes." +6440177,"1-palmitoyl-2-oleoylglycerol is a 1,2-diglyceride with palmitoyl and oleoyl as the two acyl groups. It derives from an oleic acid and a hexadecanoic acid." +10569483,"2,3-dioctanoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both the 2- and 3-acyl groups are specified as octanoyl. It is a 2,3-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 1,2-dioctanoyl-sn-glycerol." +11966132,Gamma-linolenoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid. It has a role as a mouse metabolite. It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-CoA(4-). +91825614,4-hydroxy-6-(15-hydroxypentadecyl)-pyran-2-one is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 15-hydroxypentadecyl group. It is a primary alcohol and a 6-alkyl-4-hydroxy-2H-pyran-2-one. +9845703,(3R)-3-hydroxy-8'-apo-beta-carotenal is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid triterpenoid. +146690,"Furagin is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is an imidazolidine-2,4-dione, a nitrofuran antibiotic, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic. It derives from a semicarbazide." +33931,"2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone is a member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol and a member of furans." +5283321,"(E,E)-hepta-2,4-dienal is a heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has a role as a flavouring agent." +90659904,"7-hydroxylaurate is a hydroxy fatty acid anion that is the conjugate base of 7-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 7-hydroxylauric acid." +7006473,Ala-Thr zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Thr. It is a tautomer of an Ala-Thr. +163066,Captopril disulfide is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has a role as a metabolite. It derives from a captopril. +4195,"Midodrine is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective alpha-adrenergic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as a prodrug, an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is a secondary alcohol, an amino acid amide and an aromatic ether. It derives from a glycinamide and a deglymidodrine. It is a conjugate base of a midodrine(1+)." +118797968,But-3-yn-1-yl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. It derives from a but-3-yn-1-ol. +49852300,2-dehydro-3-deoxy-L-rhamnonate is a carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-L-rhamnonic acid. +25202703,"UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose." +6918078,"Rivastigmine tartrate is a tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has a role as a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a neuroprotective agent. It contains a rivastigmine(1+)." +13111890,13-hydroxytetradecanoic acid is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a bacterial metabolite. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 13-hydroxytetradecanoate. +75994,"1-benzylpiperazine is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist." +225680,"Syringic acid acetate is a phenyl acetate obtained by the formal condensation of hydroxy group of syringic acid with acetic acid. It is a dimethoxybenzene, a member of benzoic acids and a member of phenyl acetates. It derives from a syringic acid." +53262297,3-oxodecanoyl-CoA(4-) is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecanoyl-CoA. +91862592,Beta-D-Galp-(1->2)-[beta-D-Galp-(1->6)]-beta-D-Galp is a galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. It derives from a beta-D-Galp-(1->2)-beta-D-Galp and a beta-(1->6)-galactobiose. +71768150,"(R)-2-hydroxyhexacosanoate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexacosanoic acid." +5459822,(R)-3-aminoisobutyric acid is the (R)-enantiomer of 3-aminoisobutyric acid. It is a conjugate acid of a (R)-3-aminoisobutyrate. It is an enantiomer of a (S)-3-aminoisobutyric acid. It is a tautomer of a (R)-3-aminoisobutyric acid zwitterion. +52929473,"1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an oleic acid. It is a conjugate acid of a 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-)." +129011087,"2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)." +9502,"Linuron is a member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a dichlorobenzene and a member of phenylureas. It derives from a N-methyl urea." +20848930,"1beta-hydroxydeoxycholate is a cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." +52921603,"N(4)-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn is a glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a glucosamine oligosaccharide, a glucosaminoglycan and a N(4)-glycosyl-L-asparagine." +70697973,"(-)-5'-methoxyisolariciresinol is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a dimethoxybenzene." +9625,"Bromochlorodifluoromethane is a one-carbon compound that is methane in which the hydrogens have been replaced by two fluorines, a bromine, and a chlorine. Widely used in 'vapourising liquid'-type fire extinguishers, its use is now generally banned under the Montreal Protocol (ozone-depleting substances), although it is still used in certain applications (e.g. aviation). It is a one-carbon compound, an organobromine compound, an organochlorine compound and an organofluorine compound." +23724666,"2',7-dihydroxy-4',5'-methylenedioxyisoflavone is a pseudobaptigenin that is pseudobaptigenin substituted by a hydroxy groups at position 2'. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of benzodioxoles. It derives from a pseudobaptigenin." +111278,"2-methyloctadecanoic acid is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 2-methyloctadecanoate." +115196,"Brassinolide is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It has a role as a plant growth stimulator and a plant hormone." +69301,"1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite." +40828,"N,N-bis(2-hydroxypropyl)nitrosamine is a nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has a role as a carcinogenic agent. It is a nitrosamine, a secondary alcohol and a diol." +11429,"Butane-1,2-diol is a butanediol in which the two hydroxy groups are located at positions 1 and 2. It has a role as a metabolite. It is a butanediol and a glycol. It derives from a hydride of a butane." +5365816,"Lycopaoctaene is an acyclic carotene that is lycopene in which the double bonds at positions C-7, C-11, C-15, C-7', C-11' and C-15' have been reduced to single bonds." +134369,"Marsupsin is a member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a polyphenol, an aromatic ether and a member of 1-benzofurans." +11057771,"Proquinazid is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes. It has a role as an antifungal agrochemical. It is a member of quinazolines, an organoiodine compound and an aromatic ether." +27902,"N-(octadecanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of octadecanoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(saturated fatty acyl)ethanolamine and a N-acylethanolamine 18:0. It derives from an octadecanoic acid." +65028,"Oseltamivir is a cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. It has a role as a prodrug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, an antiviral drug, an environmental contaminant and a xenobiotic. It is a cyclohexenecarboxylate ester, an amino acid ester, a primary amino compound and a member of acetamides." +31477,"Metipranolol is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound." +24779051,1-eicosanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (13Z)-docosenoyl respectively. It derives from an icosanoic acid and an erucic acid. +71306339,Ganglioside GM1(1-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside. It is a carbohydrate acid derivative anion and a ganglioside GM1/1b(1-). It is a conjugate base of a ganglioside GM1. +826075,(R)-tembetarine is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It derives from a (R)-reticuline. It is an enantiomer of a (S)-tembetarine. +56927860,(R)-NADHX(2-) is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (R)-NADHX. +86290154,"Dalnigrein(1-) is a flavonoid oxoanion that is the conjugate base of dalnigrein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalnigrein." +44176403,"Tris(2,2'-bipyridine)ruthenium(II) is a ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It contains a 2,2'-bipyridine." +6919012,Pizotifen(1+) is an ammonium ion that results in the protonation of the nitrogen atom of pizotifen. It is a benzocycloheptathiophene and an ammonium ion derivative. It is a conjugate acid of a pizotifen. +25243997,L-cystathionine dizwitterion is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a L-cystathionine. +19001,"1,4-dithiothreitol is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has a role as a reducing agent, a chelator and a human metabolite. It is a dithiol and a 1,4-dimercaptobutane-2,3-diol." +5460807,"Tyrosinate(1-) is an alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group. It is a conjugate base of a tyrosine. It is a conjugate acid of a tyrosinate(2-)." +5319801,"1,3,6-trihydroxy-2-methyl-9,10-anthraquinone is a trihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite." +7858,"Allyl alcohol is a propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has a role as an insecticide, a herbicide, an antibacterial agent, a fungicide and a plant metabolite. It is a primary allylic alcohol and a propenol." +9548653,"Cis,trans-muconate is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid." +53468690,"Aspergillusene A is a sesquiterpenoid that is phenol substituted by a hydroxymethyl group at position 5 and a (2E)-6-methylhept-2-en-2-yl group at position 2. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a member of phenols and a member of benzyl alcohols." +5049265,1-naphthoate is a naphthoate that is the conjugate base of 1-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a conjugate base of a 1-naphthoic acid. +25202132,"N,N-dihydroxy-L-valinate is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-valine." +86289399,Demethylsulochrin(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a demethylsulochrin(1-). +73917,Monomethyl glutaric acid is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It derives from a glutaric acid. +170300,"Bathocuproine disulfonic acid is a phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 1,10-phenanthroline." +107297,"3-methylpiperazine-2,5-dione is a member of the class of 2,5-diketopiperazines that is piperazine substituted by oxo groups at positions 2 and 5, and by a methyl group at position 3. It has a role as a Penicillium metabolite." +91860473,Beta-D-Galf-(1->3)-alpha-D-Galp is a glycosylgalactose consisting of beta-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-galactofuranose. +90658132,"Cis-3-octenoyl-CoA(4-) is a cis-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-3-octenoyl-CoA; major species at pH 7.3. It is a cis-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a cis-3-octenoyl-CoA." +23278142,Pyridoxamine(2+) is a pyridinium ion obtained by protonation of both nitrogens of pyridoxamine. It is a conjugate acid of a pyridoxaminium(1+). +71464624,6''-O-carbamoylkanamycin A(4+) is an organic cation obtained by protonation of the four amino groups of 6''-O-carbamoylkanamycin A. It is an organic cation and an ammonium ion derivative. It derives from a kanamycin A(4+). It is a conjugate acid of a 6''-O-carbamoylkanamycin A. +15461303,"2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione is a beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has a role as a herbicide, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a sulfone, an aromatic ketone, a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a nitrile and a beta-diketone." +128861,"Cyanidin cation is an anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. It has a role as a metabolite, a neuroprotective agent and an antioxidant. It is a conjugate acid of a cyanidin(1-)." +15103,Selenomethionine is a selenoamino acid that is the selenium analogue of methionine. It has a role as a plant metabolite. It is a member of selenomethionines and a selenoamino acid. +91825675,(3E)-nonenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-nonenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-nonenoyl-CoA(4-). +71098,D-tyrosine is an optically active form of tyrosine having D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion. +71627178,12-aminolauroyl tripalmitoyl cardiolipin diammonium salt is the ammonium salt formed from association of two ammonium cations with the dianion of 12-aminolauroyl tripalmitoyl cardiolipin. It is an ammonium salt and an organic ammonium salt. It contains a 12-aminolauroyl tripalmitoyl cardiolipin(2-). +52952531,"2''-acetylastragalin is a kaempferol O-glucoside that is the 2''-acetyl derivative of astragalin (kaempferol 3-O-glucoside). Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a trihydroxyflavone, an acetate ester, a beta-D-glucoside, a monosaccharide derivative and a kaempferol O-glucoside. It derives from a kaempferol 3-O-beta-D-glucoside." +52922420,"1-palmitoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:2. It derives from a hexadecanoic acid and an (11Z,14Z)-icosadienoic acid." +54581244,"Gordonoside I is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative and a beta-D-glucosiduronic acid. It derives from an angelic acid. It derives from a hydride of an oleanane." +5380905,"Quercetin 3,4'-dimethyl ether is a dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin." +70678985,Alpha-D-ribose 1-methylphosphonate 5-phosphate is a ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a ribose monophosphate and an organic phosphonate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-phosphate(3-). +10250053,"Tylactone is a 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. It has a role as a metabolite. It is a macrolide, an enone and a diol." +23259927,"Chaetoglobosin F is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone." +70697792,"Xylocarpin J is a limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a limonoid, an enoate ester, a delta-lactone, a member of furans, a bridged compound, an organic heteropentacyclic compound and a methyl ester." +16219726,"2-naphthol AS BI-beta-D-glucuronide is a beta-D-glucosiduronic acid having a 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid, an organobromine compound, a naphthalenecarboxamide and an aromatic ether." +91860555,"Beta-D-GlcpNAc-(1->4)-beta-D-Glcp-(1->3)-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-glucopyranose, and D-glucopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a laminarabiose." +135423353,"Beta-aminoorceimine is a member of the class of phenoxazines that is 3-imino-1,9-dimethyl-3H-phenoxazine carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is an aromatic amine, a phenoxazine, a polyphenol, a member of resorcinols and a ketimine." +208910,"Firocoxib is an enol ether that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a non-narcotic analgesic. It is a butenolide, a sulfone, an enol ether and a member of cyclopropanes." +71367693,"(R,R)-3-(3-hydroxydecanoyloxy)decanoic acid is a 3-hydroxydecanoyl-3-hydroxydecanoic acid in which both stereocentres have R configuration. It is a conjugate acid of a (R,R)-3-(3-hydroxydecanoyloxy)decanoate." +21932507,Tridecanoate is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid. It is a long-chain fatty acid anion and a fatty acid anion 13:0. It is a conjugate base of a tridecanoic acid. +3753114,"3,5-dibromocatechol is a member of the class of catechols carrying two bromo substituents at positions 3 and 5. It has a role as an algal metabolite, a marine xenobiotic metabolite, a mouse metabolite and a bacterial xenobiotic metabolite. It is a member of catechols and a dibromobenzene." +5312531,"(5Z,8Z,11Z)-icosatrienoic acid is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 11. It is a conjugate acid of a (5Z,8Z,11Z)-icosatrienoate." +9543786,"1-oleoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and arachidonoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an arachidonic acid." +86290014,"2-methoxyacetaminophen sulfate is a member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol sulfate. It is a conjugate acid of a 2-methoxyacetaminophen sulfate(1-)." +422786,Aurothiomalic acid is a sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom. It is a gold coordination entity and a sulfur-containing carboxylic acid. It derives from a thiomalic acid. It is a conjugate acid of an aurothiomalate(2-). +22,"2-acetyllactic acid is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a 2-acetyllactate." +90659901,"Dapdiamide E is a member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It is a dapdiamide and an epoxide. It is a tautomer of a dapdiamide E zwitterion." +56927877,"Carmoxirole(1+) is an organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a carmoxirole." +71581113,"Beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol." +86289155,1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate. +86583382,"2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-) is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose." +135563675,N-decanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-decanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-decanoyl-(2S)-hydroxyglycine. +71768107,"Disulfide-linked d(S-TGCGAATTCGCT-S/S-TCGCTTAAGCGT-S) is a cyclic oligonucleotide consisting of TGCGAATTCGCT and TGCGAATTCGCT strands of DNA linked by hydrogen bonding between the base pairs and also covalently via two disulfanediyldiethane-1,2-diyl linkages between the N-3 atoms of the terminal thymidine residues." +86289245,1-dodecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as dodecyl It is a conjugate acid of a 1-dodecylglycerone 3-phosphate(2-). +8761,"N,N-bis(2-hydroxyethyl)glycine is a bicine that is a Good's buffer substance, pKa = 8.35 at 20 ℃. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a [bis(2-hydroxyethyl)ammonio]acetate." +115171,"Chlorphthalim is a member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-chlorophenyl group. It is used as a herbicide. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of maleimides, a member of phthalimides and a member of monochlorobenzenes." +15958474,"5-O-demethylpaxanthonin is a member of the class of xanthones consisting of paxanthonin in which the methoxy group at position 5 is replaced by a hydroxy group. Isolated from the roots of Hypericum roeperianum and leaves of Hypericum styphelioides, it exhibits antioxidant and antifungal activities. It has a role as a metabolite, an antifungal agent and an antioxidant. It is a member of xanthones and a polyphenol. It derives from a paxanthonin." +44178755,"Brevipolide B is a pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of cyclopropanes, a member of phenols and a member of 2-pyranones. It derives from a cis-4-coumaric acid." +49791943,"Colestipol is a high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It is a copolymer macromolecule and a polyamine macromolecule." +443901,"7-O-methylvitexin 2''-O-alpha-L-rhamnoside is a derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It is a dihydroxyflavone, a monomethoxyflavone, a disaccharide derivative and a C-glycosyl compound. It derives from a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-)." +21117855,N-propanoyl-L-methionine is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. It is a L-methionine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from a propionic acid. It is a conjugate acid of a N-propanoyl-L-methioninate. +54675860,4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. It is a member of 1-benzothiophenes and a 2-oxo monocarboxylic acid anion. It derives from a but-3-enoate. It is a conjugate base of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. +10054253,"Sch 54445 is an organic heteroheptacyclic compound isolated from the fermentation culture broth of Actinoplanes sp. It is a broad-spectrum antifungal agent. It has a role as a metabolite and an antifungal agent. It is a member of phenols, an organochlorine compound, a secondary alcohol, a cyclic acetal, an ether, an organic heteroheptacyclic compound, a lactam and a member of hydrazines." +164702,4-oxopentanal is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite. +9570071,"Aldicarb is the oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and a nematicide. It derives from a 2-methyl-2-(methylsulfanyl)propanal oxime and a methyl isocyanate." +70679026,Beta-D-Galp-(1->4)-beta-D-Glcp6S is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. +27076755,"17(S),18(R)-EETeTr is a 17(18)-EpETE in which the epoxy group has (17S,18R)-configuration. It is a conjugate acid of a 17(S),18(R)-EETeTr(1-). It is an enantiomer of a 17(R),18(S)-EETeTr." +7020181,Tyr-His is a dipeptide formed from L-tyrosine and L-histidine residues. It has a role as a metabolite. It derives from a L-tyrosine and a L-histidine. +387447,"Bortezomib is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid." +8019,2-methoxyethanol is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent. +5283012,"13-oxo-9E,11E-ODE is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has a role as a metabolite. It is an oxo fatty acid and a 13-oxo-9,11-octadecadienoic acid." +12302577,"4-epihederagenin is a pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxy monocarboxylic acid, a pentacyclic triterpenoid and a sapogenin. It derives from an oleanolic acid. It derives from a hydride of an oleanane." +8295,Tris(2-chloroethyl) phosphate is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound. +86289111,"Cuevaene A(1-) is a monocarboxylic acid anion that is the conjugate base of cuevaene A, obtained by deprotonation of the carboxy group." +51351674,D-hexopyranose 6-phosphate is any D-hexose 6-phosphate in which the hexose is in the pyranose form. It is a conjugate acid of a D-hexopyranose 6-phosphate(2-). +52922059,N-oleoyl-L-phenylalanine is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-phenylalaninate. +53262302,"(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." +2161,"Amlexanox is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid." +45485349,"Tyrocidine C is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent, a metabolite and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic." +86289880,Glas#22 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#22 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#22. +72078,"Prednisolone phosphate is a synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has a role as an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an antineoplastic agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a prednisolone. It is a conjugate acid of a prednisolone phosphate(2-)." +5372600,Dibutyldithiocarbamate is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dibutyldithiocarbamic acid. It is a conjugate base of a dibutyldithiocarbamic acid. +6950958,"N-acetyl-L-valinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-valine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-valine." +91856581,Alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->6)-beta-D-Glcp is a glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from a beta-maltose and a beta-D-Glcp-(1->6)-beta-D-Glcp. +6971263,Uracil-5-carboxylate is the conjugate base of uracil-5-carboxylic acid; major species at pH 7.3. It is a conjugate base of a uracil-5-carboxylic acid. +71627256,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a chain of three D-mannose residues linked sequentially alpha(1->2) and alpha(1->3), with an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->6) to the mannose residue at the reducing end, this reducing-end residue also being beta-linked to a 5-aminopentyl group." +62773,"Heptenophos is a trialkyl phosphate, an organophosphate insecticide and an organochlorine compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a hydride of a bicyclo[3.2.0]hepta-2,6-diene." +21252250,"4E,15Z-bilirubin IXa is a linear tetrapyrrole, product of heme degradation. An isomer of bilirubin. It has a role as a metabolite. It is a member of biladienes and a dicarboxylic acid." +89702,Arachidyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of icosan-1-ol. It is a hexadecanoate ester and a wax ester. It derives from an icosan-1-ol. +10206,Cepharanthine is a bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is a member of isoquinolines and a bisbenzylisoquinoline alkaloid. +13293131,Carbapenem is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems. +5838784,"4-benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a benzyloxy group at position 4, a hydroxy group at position 2' and methoxy groups at positions 3', 4', 5' and 6' respectively. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone." +91852545,Alpha-L-Arap-(1->4)-beta-D-Glcp is a glycosylglucose consisting of alpha-L-arabinopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose. +177696,"Acerosin is a trihydroxyflavone that is 5,7,3'-trihydroxyflavone with methoxy substituents at positions 6, 8 and 4' respectively. It has a role as a metabolite. It is a trihydroxyflavone and a trimethoxyflavone." +135563680,N-tetradecanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of tetradecanoic acid (myristic acid) with the amino group of (2S)-hydroxyglycine. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyl-(2S)-hydroxyglycinate. +5282909,5-hydroxyoctadecanoic acid is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of a 5-hydroxyoctadecanoate. +18179361,2-hydroxypropyl phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is a conjugate base of a 2-hydroxypropyl dihydrogen phosphate. +3001380,Oxidonitrate(1-) is an inorganic anion resulting from the addition of an electron to nitric oxide. It is a nitrogen oxide and a monovalent inorganic anion. +594460,N-stearoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of stearic acid with the primary amino group of serotonin. It has been found in the jejunum and ileum of pigs and mice. It derives from an octadecanoic acid. +6924655,Kynurenate is a quinolinemonocarboxylate that is the conjugate base of kynurenic acid It has a role as a human metabolite. It is a conjugate base of a kynurenic acid. +86290200,"11-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 11-PAHSA(1-)." +91870182,"1-palmitoyl-3-stearoyl-sn-glycerol is a 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). It derives from a hexadecanoic acid and an octadecanoic acid." +46906099,Ac-Asp-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide. +52924039,"1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid." +50516,"Fluvalinate is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide, a member of monochlorobenzenes, a nitrile, a member of (trifluoromethyl)benzenes and an aromatic ether. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a valine." +11258152,"Oxygenated xanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methoxy-3-methylbutyl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol." +15593123,"Procyanidin B4 3'-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4." +27401,Arsenate(3-) is an arsenate ion resulting from the removal of three protons from arsenic acid. It is a conjugate base of an arsenate(2-). +9578572,"Dabigatran etexilate is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, a prodrug and an EC 3.4.21.5 (thrombin) inhibitor. It is a member of benzimidazoles, an aromatic amide, a carboxylic ester, a carboxamidine, a member of pyridines and a beta-alanine derivative. It derives from a dabigatran. It is a conjugate base of a dabigatran etexilate(1+)." +119058163,S-butyryl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-butyryl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-butyryl-4'-phosphopantetheine. +16725935,Omega-hydroxymenaquinone-4 is a prenylnaphthoquinone obtained by hydroxylation of one of the terminal methyl groups of menaquinone-4. It has a role as a human metabolite. It is a prenylnaphthoquinone and a primary alcohol. It derives from a menatetrenone. +5283168,11(R)-HETE is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of an 11(R)-HETE(1-). It is an enantiomer of an 11(S)-HETE. +6950509,(R)-nicotinium(1+) is the conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nicotine. It is an enantiomer of a (S)-nicotinium(1+). +4618,"Oxydemeton-methyl is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethanesulfinyl)ethanol." +105034,Cyanate is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid. +11022444,Mercury difulminate is an organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive. It has a role as an explosive. +2733491,"Leupeptin hemisulfate is a peptide sulfate salt obtained by combining leupeptin with 0.5 molar equivalents of sulfuric acid. It has a role as a calpain inhibitor, a cathepsin B inhibitor, an EC 3.4.21.4 (trypsin) inhibitor and a serine protease inhibitor." +24755487,"3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid." +53262301,"Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp is a linear amino tetrasaccharide consisting of two galactosyl, one glucosamine, two fucose and one glucose residue (at the reducing end) linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide." +8496,"Isophthalic acid is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-)." +135398630,Guanosine 5'-monophosphate(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a guanosine 5'-monophosphate. +70680269,Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide. +5364752,2-pentenal is an enal consisting of pent-2-ene having an oxo group at the 1-position It is an enal and a monounsaturated fatty aldehyde. +688489,"L-histidine 2-naphthylamide is an L-histidine derivative that is the amide obtained by formal condensation of the carboxy group of L-histidine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-histidine derivative." +25246098,NMNH(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of NMNH; major species at pH 7.3. It derives from a NMN(+). It is a conjugate base of a NMNH. +25229571,3-oxoicosanoyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoicosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 3-oxoicosanoic acid. It is a conjugate acid of a 3-oxoicosanoyl-CoA(4-). +16061346,"6-deoxotyphasterol is typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize. It is a sterol, a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a typhasterol." +76807,Leu-Leu is a dipeptide formed from two L-leucine residues. It has a role as a human metabolite and a Mycoplasma genitalium metabolite. It derives from a L-leucine. +5461023,"Cerotate is the conjugate base of cerotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a fatty acid anion 26:0 and an omega-methyl fatty acid anion. It is a conjugate base of a hexacosanoic acid." +86290099,N-octacosanoylsphingosine is an N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylsphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from an octacosanoic acid. +4294268,"2,4-dichlorobenzoate is a chlorobenzoate obtained by deprotonation of the carboxy group of 2,4-dichlorobenzoic acid. It has a role as a bacterial metabolite. It derives from a benzoate. It is a conjugate base of a 2,4-dichlorobenzoic acid." +134820279,N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. +135453756,"DY-776 is an organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-776(1-)." +132472352,"16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid." +46906063,Ac-Asp-N(6)-[4-(trifluoromethyl)benzoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +24775005,"Sonidegib is a member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It is a member of morpholines, an aminopyridine, a member of biphenyls, a member of benzamides, an aromatic ether, an organofluorine compound and a tertiary amino compound." +36688062,L-allysine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3. It is a tautomer of a L-allysine. +53356210,"(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan and a member of guaiacols." +134692047,"HS_dp08_0004 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR (aManR = 2,5-anhydro-D-mannitol). It is an amino octasaccharide, an oligosaccharide sulfate and a heparan sulfate octasaccharide." +129626831,"18-hydroxythromboxane A2 is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, a secondary allylic alcohol, an epoxy monocarboxylic acid and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 18-hydroxythromboxane A2(1-)." +64,"2,5-dichloro-2,5-cyclohexadiene-1,4-diol is a cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has a role as a bacterial xenobiotic metabolite. It is an organochlorine compound, an organic hydroxy compound and a cyclohexadienediol." +70680333,Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino heptasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide. +5461127,D-galactonate is a galactonate compound having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-galactonic acid. It is an enantiomer of a L-galactonate. +439233,N-formimidoyl-L-glutamic acid is the N-formimidoyl derivative of L-glutamic acid It is a L-glutamic acid derivative and a dicarboxylic acid. It is a conjugate acid of a N-formimidoyl-L-glutamate(2-) and a N-formimidoyl-L-glutamate(1-). +90657799,"Aurachin C epoxide is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. It is an epoxide, a member of hydroxylamines, an aromatic ketone and an organic heterotricyclic compound. It derives from an aurachin C." +50994308,"Cornusalterin I is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, an ether and a tirucallane triterpenoid." +53262287,N-(2-hydroxytetracosanoyl)sphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetracosanoyl. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a sphinganine. +91848021,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a branched amino pentasaccharide comprising a linear chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosaminyl residues, linked (2->3), (1->4) and (1->3) respectively, with an alpha-L-fucosyl residue linked to the N-acetyl-beta-D-glucosaminyl residue. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc." +54585961,"Cryptocaryol E is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a pentol and a member of 2-pyranones." +8179,"1-ethoxy-2-(2-ethoxyethoxy)ethane is a polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms." +10343169,"Tetrahydroswertianolin is a xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a swertianolin." +449118,"Hexanoyl-CoA is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoic acid and a coenzyme A. It is a conjugate acid of a hexanoyl-CoA(4-)." +10412331,Beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside is a carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. It derives from a sucrose. +25176542,Gln-Trp is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tryptophan. It derives from a L-glutamine and a L-tryptophan. +10187,"Anthracene-1,8,9-triol is an anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is a tautomer of an anthralin." +49852307,UDP-N-acetyl-beta-D-mannosaminouronate(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-beta-D-mannosaminouronic acid. +146170782,"8-(4-hydroxybutyl)-6-methyllumazine is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine." +25732,4-(trimethylsilyl)phenol is an organosilicon compound that is phenol substituted by a trimethylsilyl group at position 4. It is a member of phenols and an organosilicon compound. +4097574,Diphosphate(3-) is a trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a diphosphate ion and a trivalent inorganic anion. It is a conjugate base of a diphosphate(2-). It is a conjugate acid of a diphosphate(4-). +244387,"2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone." +5460758,"2,3,4,5-tetrahydrodipicolinate(2-) is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid. It derives from a dipicolinate(2-). It is a conjugate base of a 2,3,4,5-tetrahydrodipicolinic acid." +6918261,"RU 58668 is a 17beta-hydroxy steroid that is 17beta-estradiol in the the hydrogen at the 11beta position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group. RU 58668 is a pure anti-estrogen that downregulates estrogen receptor expression (IC50 = 0.04 nM). It has a role as an antineoplastic agent, an anti-estrogen and an estrogen receptor antagonist. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, a sulfone, an organofluorine compound and an aromatic ether." +222023,N-(1-phenylethyl)acetamide is a member of the class of acetamides resulting from the formal condensation of the amino group of 1-phenylethylamine with 1 mol eq. of acetic acid. It is a member of acetamides and a secondary carboxamide. It derives from a 1-phenylethylamine. +9568620,"Azumolene is a 1,3-oxazole which is substituted by a [(2,4-dioxoimidazolidin-1-yl)imino]methyl group at position 2 and a 4-bromophenyl group at position 5. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has a role as a ryanodine receptor modulator and a muscle relaxant. It is a member of 1,3-oxazoles, a member of bromobenzenes and an imidazolidine-2,4-dione. It is a conjugate acid of an azumolene(1-)." +49791985,"CDP-3,6-dideoxy-D-mannose(2-) is dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-mannose." +10810899,"Candelalide A is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an organic heterotricyclic compound, a cyclic ether, a member of 4-pyranones and a ketene acetal." +122198274,"Azanigerone F is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol and an acetate ester." +72715815,"4-O-methylrhodomycin D(1+) is an organic cation that is the conjugate acid of 4-O-methylrhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-O-methylrhodomycin D." +83833,Biotin sulfoxide is a sulfoxide that is the S-oxide of biotin. It has a role as a metabolite. It is a member of biotins and a sulfoxide. It is a conjugate acid of a biotinate sulfoxide(1-). +121490161,"Rucaparib camsylate is a camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a camphorsulfonate salt and an azepinoindole. It contains a (S)-camphorsulfonate and a rucaparib(1+)." +92231,"Spathulenol is a tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7. It has a role as a volatile oil component, a plant metabolite, an anaesthetic and a vasodilator agent. It is a sesquiterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound." +6337945,"(3S,5S)-carbapenam-3-carboxylic acid is a carbapenam substituted at position 3 by a carboxy group (the 3S,5S-diastereomer). It is a conjugate acid of a (3S,5S)-carbapenam-3-carboxylate." +10995389,"Asperpyrone C is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone." +24341,"Hypochlorous acid is a chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has a role as a human metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an EC 2.5.1.18 (glutathione transferase) inhibitor. It is a member of reactive oxygen species and a chlorine oxoacid. It is a conjugate acid of a hypochlorite." +76145006,"Ficusequilignan A is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol." +2724354,"Succimer is a sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning. It has a role as a chelator. It is a dicarboxylic acid, a dithiol and a sulfur-containing carboxylic acid." +70697733,"Emarginatine B is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene alkaloid, a member of methylpyridines, a pyridone, a macrolide, an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid. It derives from an evonine." +4992,Mepyramine is an ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. It has a role as a H1-receptor antagonist. It is an ethylenediamine derivative and an aromatic ether. +169621,3-oxopalmitoyl-CoA is the S-(3-oxopalmitoyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a palmitoyl-CoA and a 3-oxopalmitic acid. It is a conjugate acid of a 3-oxopalmitoyl-CoA(4-). +7697,"Chlorphenesin is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes." +56955924,(4-diazoniophenyl)arsonate is the aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-). +5284483,Zinc dibutyldithiocarbamate is a dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dibutyldithiocarbamate and a zinc(2+). It derives from a dibutyldithiocarbamic acid. +5494425,"2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organic heterotetracyclic compound and an organofluorine compound." +72193650,"7-O-(6-p-coumaroylglucosyl)chrysoeriol is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a 6-p-coumaroylglucosyl residue. It has a role as a metabolite. It is a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone and a 4-coumaric acid." +4976,"Protriptyline is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene." +23642848,"Variecolorquinone A is an dihydroxyanthraquinone that is 1,6-dihydroxy-9,10-anthraquinone which is substituted by a methoxy group at position 8, a methyl group at position 3 and a [(2S)-2,3-dihydroxypropoxy]carbonyl group at position 2. Isolated from the fungus Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ester, an aromatic ether and a dihydroxyanthraquinone." +27476,1-methyladenosine is a methyladenosine carrying a methyl substituent at position 1. It has a role as a human metabolite. It derives from an adenosine. +86289283,"Alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo is a branched amino hexasaccharide consisting of a linear chain of a N-acetyl-alpha-D-glucosamine residue, two L-glycero-alpha-D-manno-heptose (Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue in a (1->2), (->3), (1->5) sequence, to the Hep residue nearest to the Kdo is linked also (1->4) a beta-D-glucose residue, with the Kdo residue also carrying a further Kdo residue linked (2->4). Corresponds to a fragment of an inner core lipooligosaccharide epitope from Neisseria meningitidis. It is an amino hexasaccharide and a glucosamine oligosaccharide." +656846,Atorvastatin calcium trihydrate is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as an environmental contaminant and a xenobiotic. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium. +7005,1-naphthol is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite. +90658773,"3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-)." +7886,Phosphorylcholine chloride is an organic chloride salt comprising a choline phosphate cation and chloride anion. It contains a phosphocholine and a chloride. +22206,"Terbutylazine is a diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine." +47491,"Chlorsulfuron is an N-sulfonylurea that is N-carbamoyl-2-chlorobenzenesulfonamide in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used for the control of broadleaf weeds in wheat, barley and oats. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of monochlorobenzenes and a methoxy-1,3,5-triazine." +24478,Sulfurothioic S-acid is a thiosulfuric acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydroxidodioxidosulfidosulfate(1-). It is a tautomer of a sulfurothioic O-acid. +70678826,"4-nitro-6-oxohepta-2,4-dienedioic acid is an oxo dicarboxylic acid that is 6-oxohepta-2,4-dienedioic acid substituted at position 4 by a nitro group. It is a C-nitro compound, an oxo dicarboxylic acid and a ketone. It is a conjugate acid of a 4-nitro-6-oxohepta-2,4-dienedioate." +2336,Benzo[a]pyrene is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite. +12397,Pentadecan-1-ol is a long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a primary alcohol. +6325241,Omega-[(methylsulfinyl)alkyl]glucosinolate is an alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of any omega-[(methylsulfinyl)alkyl]glucosinolic acid. It is a conjugate base of an omega-[(methylsulfinyl)alkyl]glucosinolic acid. +90659879,2-deoxy-D-glucopyranose 6-phosphate(2-) is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of 2-deoxy-D-glucopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-glucopyranose 6-phosphate. +70678592,"Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-)." +102033948,"9-oxo-ETE is an oxoicosatetraenoic acid that consists of (5Z,7E,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 9. It is an oxoicosatetraenoic acid and an enone. It derives from an arachidonic acid. It is a conjugate acid of a 9-oxo-ETE(1-)." +23674757,"Sodium gallate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer, an astringent, a cyclooxygenase 2 inhibitor, a human xenobiotic metabolite and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It contains a gallate." +72193690,5'-CCTTTC-3 is a single-stranded DNA oligonucleotide comprised of three deoxycytidine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-T-T-T-C. +15415,"Diethyl 2-[(dimethoxyphosphoryl)thio]succinate is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphoryl)thio group. It is a diester, an ethyl ester and an organic thiophosphate." +10850,Trioctanoin is a triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has a role as an anticonvulsant and a plant metabolite. It is a triglyceride and an octanoate ester. +92136159,"(2E)-tricosenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of (2E)-tricosenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E)-tricosenoyl-CoA." +6102829,"UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine is a UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component. It derives from a beta-L-altrose. It is a conjugate acid of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-)." +6914821,"Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate is a carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative and an amino acid amide." +53355791,"Lansic acid 3-ethyl ester is a triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, an ethyl ester and a dicarboxylic acid monoester. It derives from a lansic acid." +64746,Fenoprofen calcium (anhydrous) is the anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a fenoprofen(1-). +70698146,"Kanzonol P is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, methoxy groups at position 1 and 3 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan." +6451057,"Metrafenone is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of benzophenones, an aromatic ether, an organobromine compound and an aryl phenyl ketone fungicide." +5312763,(9Z)-16-hydroxyhexadec-9-enoic acid is an omega-hydroxy-long-chain fatty acid that is palmitoleic acid [(9Z)-16-hexadec-9-enoic acid) which is substituted by a hydroxy group at the terminal carbon. It is an omega-hydroxy-long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of a (9Z)-16-hydroxyhexadec-9-enoate. +25244138,"L-3-oxoalaninate is an L-amino acid anion, being the conjugate base of L-3-oxoalanine. It has a role as a Saccharomyces cerevisiae metabolite. It is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It is a conjugate base of a L-3-oxoalanine." +45266602,Formyl-CoA(4-) is tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a formyl-CoA. +13905,"Simetryn is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine." +101180,His-Ala is a dipeptide formed from L-histidine and L-alanine residues. It has a role as a metabolite. It is a tautomer of a His-Ala zwitterion. +54588960,"UDP-N,N'-diacetylbacillosamine is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the amino sugar component. It derives from a bacillosamine. It is a conjugate acid of an UDP-N,N'-diacetylbacillosamine(2-)." +177140,"Burrodin is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound and a secondary alcohol." +57040622,P-nitrophenyl phenyl phosphonate is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. each of phenol and 4-nitrophenol. It has a role as a chromogenic compound. It derives from a phenol and a 4-nitrophenol. +6443958,"16-carboxy-17,18,19,20-tetranor-leukotriene E3 is an icosanoid that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond and four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a secondary alcohol, a tricarboxylic acid, a L-cysteine thioether, an icosanoid and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4." +30668,"Lofexidine is a member of imidazoles, a dichlorobenzene, an aromatic ether and a carboxamidine. It has a role as an alpha-adrenergic agonist and an antihypertensive agent." +11966118,3-hydroxybenzoyl-CoA is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid. It derives from a benzoyl-CoA and a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-hydroxybenzoyl-CoA(4-). +440364,N-acetyl-alpha-D-glucosamine 1-phosphate is a 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosamine 1-phosphate(2-). +124034,"Swertisin is a flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, an adenosine A1 receptor antagonist, an anti-inflammatory agent, an antioxidant and a hypoglycemic agent. It is a flavone C-glycoside, a monosaccharide derivative, a polyphenol, a monomethoxyflavone and a dihydroxyflavone. It derives from an apigenin." +51351685,Cholesteryl 6-O-decanoyl-beta-D-galactoside is a cholesteryl 6-O-acyl-beta-D-galactoside having decanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a decanoate ester. +132472326,"Glutaurine zwitterion is a dipeptide zwitterion that is glutaurine in which a proton has been transferred from the carboxy group to the alpha-amino group. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate acid of a glutaurine(1-). It is a tautomer of a glutaurine." +10953804,"(2S)-2-acetamido-4-aminobutanoic acid is an N-acetyl-L-amino that is the N(2)-acetyl derivative of L-2,4-diaminobutyric acid. It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid zwitterion." +44176425,NIR-3(2-) is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a cyanine dye. +25195429,NIR-2 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-2(2-). +5283523,"1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-)." +135444742,"5,6,7,8-tetrahydrofolic acid is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-)." +135398075,"Dehydrosecodine(1+) is a tertiary ammonium ion result from the protonation of the tertiary amino group of dehydrosecodine (the enamine form). An intermediate in the biosynthesis of aspidospermaand iboga alkaloids. It is a methyl ester, a monoterpenoid indole alkaloid, an alkaloid ester and a tertiary ammonium ion. It is a conjugate acid of a dehydrosecodine." +6365232,Selenocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of an isoselenocyanic acid. +11958364,Beta-D-glucosyl-N-octadecanoylsphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid. +25010764,"N,N-dihydroxydihomomethionine is an N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N,N-dihydroxydihomomethioninate." +11865426,Emetine(2+) is an ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3. It is a conjugate acid of an emetine. +24779164,1-tetracosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and a tetracosanoic acid. +5757,"17beta-estradiol is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and an estradiol." +53491464,"N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organochlorine compound, an organofluorine compound, a member of pyrazoles, an olefinic phospholipid and a bridged compound." +56927994,"11alpha-hydroxy-ent-cassa-12,15-diene is a diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene." +70788995,"Dnp-Asn-Gln is a dipeptide consisting of L-asparagine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group." +200238,2-methylhexano-6-lactone is a epsilon-lactone that is hexano-6-lactone substituted by a methyl group at position 3. It derives from a hexano-6-lactone. It derives from a hydride of an oxepane. +90659312,Omega-(methylsulfanyl)alkyl desulfoglucosinolate is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of any omega-[(methylsulfanyl)alkyl]thiohydroximic acid with beta-D-glucopyranose. +49867141,"Iminoarginine is a dehydroamino acid that is arginine in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a ketimine, a dehydroamino acid, a member of guanidines and an arginine derivative." +71607614,"Labd-13Z-ene-9,15,16-triol is a labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. It is a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound, a primary allylic alcohol and a triol. It derives from a peregrinol." +25171282,"3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +16736243,"Alvaradoin L is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid." +11273753,"Tasumatrol E is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester, a benzoate ester, a secondary alcohol and a tertiary alcohol." +39722,"Dimethachlor is an organochlorine compound that is 2-chloroacetamide substituted by a 2-methoxyethyl and a 2,6-dimethylphenyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aromatic amide, an ether and an organochlorine compound." +5314,"Succinylcholine is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester." +44176405,"Cis,cis-1-O-(1,9-octadecadienyl)-2-O-stearoylglycerol is a 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position. It derives from a glycerol." +440018,"(R)-S-lactoylglutathione is the S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-lactic acid. It is a conjugate acid of a (R)-S-lactoylglutathionate(1-)." +46224604,"Edaxadiene is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a halimane diterpenoid, a tertiary alcohol and a carbobicyclic compound." +24809200,"(25R)-Delta(7)-dafachronic acid is a cholestanoid that is (5alpha,25R)-cholest-7-en-26-oic acid substituted at position 3 by an oxo group. It is a cholestanoid, a steroid acid, a 3-oxo Delta(7)-steroid and a monocarboxylic acid. It is a conjugate acid of a (25R)-Delta(7)-dafachronate." +12313974,"Parkeol is a tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has a role as a metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a lanostane." +712,"Formaldehyde is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde." +70678698,Beta-D-Galp3S-(1->4)-beta-D-GlcpNAc6S is an amino disaccharide that consists of 6-sulfated N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide. +86289080,Diphthamide zwitterion is a zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is a tautomer of a diphthamide. +91825669,"(11E,13Z)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E,13Z)-octadecadienoic acid. It is a conjugate acid of an (11E,13Z)-octadecadienoyl-CoA(4-)." +57397583,"Kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol." +9571080,"Cefozopran is a fourth-generation cephalosporin antibiotic having imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin, a member of thiadiazoles and an imidazopyridazine." +86290015,N-hexanoylsphingosine 1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as hexanoyl; major species at pH 7.3. It is a conjugate base of a N-hexanoylsphingosine 1-phosphate. +122391324,"S-(4-oxobutan-2-yl)glutathione is a glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. It is an organic sulfide, a glutathione conjugate, an aldehyde and a S-substituted glutathione. It derives from a crotonaldehyde." +25244216,Beta-D-fructofuranose 1-phosphate(2-) is a D-fructofuranose 1-phosphate(2-) obtained by deprotonation of the phosphate OH groups of beta-D-fructofuranose 1-phosphate; major species at pH 7.3. It is a conjugate base of a beta-D-fructofuranose 1-phosphate. +119058149,"(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate." +11766614,"Oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside] is a triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an oleanolic acid. It derives from a hydride of an oleanane." +445049,"Prostaglandin H2 is an oxylipin, an olefinic compound, a secondary alcohol and a prostaglandins H. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin H2(1-)." +442456,"(2S)-poncirin is a flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has a role as a plant metabolite. It is a monomethoxyflavanone, a flavanone glycoside, a disaccharide derivative, a neohesperidoside and a member of 4'-methoxyflavanones. It derives from a 4'-methoxy-5,7-dihydroxyflavanone." +44473182,"1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively. It is an aromatic ether, a benzoylpyrazole, a carbonate ester, a member of toluenes, an aromatic ketone and a sulfone." +446576,Autoinducer-2 is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has a role as an autoinducer and a bacterial metabolite. +52921619,"Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-) is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine." +25245604,(R)-rosmarinate is a stereoisomer of rosmarinate having (R)-configuration. It has a role as a plant metabolite. It is a conjugate base of a (R)-rosmarinic acid. +443971,Sodium p-aminohippurate is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has a role as a diagnostic agent. It contains a p-aminohippurate. +5281667,Kuwanone G is a tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols. +145864716,"Alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage. It is a sialotetraosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring." +2733506,N(6)-acetimidoyl-L-lysine is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N(6)-acetimidoyl-L-lysinium(2+). +5283154,"8(S)-HETE is a HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HETE(1-). It is an enantiomer of an 8(R)-HETE." +24199350,"Pentalenolactone is a sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has a role as an antimicrobial agent, an EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor and a bacterial metabolite. It is a sesquiterpene lactone, an alpha,beta-unsaturated monocarboxylic acid, a spiro-epoxide and an organic heterotricyclic compound. It is a conjugate acid of a pentalenolactone(1-)." +11748521,"(3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group. It is an indenofuran and a synthetic strigolactone." +25245157,2-oxohex-3-enedioic acid is the oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate acid of a 2-oxohex-3-enedioate. +46931125,Beta-D-galactosyl-(1->3)-alpha-D-mannose is a glycosylmannose consisting of an beta-D-galactosyl residue attached to alpha-D-mannose at the 3-position. It has a role as an epitope. +118987315,N-tetracosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid. +129626657,"12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate." +86289277,"(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A." +45105125,"Tritrans,heptacis-undecaprenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of tritrans,heptacis-undecaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a tritrans,heptacis-undecaprenyl phosphate." +40490685,"(5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate." +57339306,"3-hydroxyhexacosanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyhexacosanoyl-CoA." +25145403,Asn-Asp is a dipeptide composed of L-asparagine and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-aspartic acid. +56955933,"Calcium cyanamide is the calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen It has a role as a fertilizer. It contains a cyanamide(2-)." +91855002,Beta-L-Fucp-(1->3)-D-Galp is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose. +102438750,"(9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11S-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate." +90658168,Selaginose is a glycosyl glycoside derivative that is alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose in which the anomeric hydroxy group has been glycosylated by an alpha-D-glucopyranosyl group. It is a trisaccharide and a glycosyl glycoside. +25203332,"4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-) is a monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. It is a conjugate base of a 4-carboxymethyl-3-methylbut-2-en-1,4-olide." +45266575,3-methylbut-2-enoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-methylbut-2-enoyl-CoA. +5086465,Thioglycolate(1-) is a monocarboxylic acid anion. It derives from a glycolate. It is a conjugate base of a thioglycolic acid. It is a conjugate acid of a thioglycolate(2-). +14605548,"Gibberellin A29 is a C19-gibberellin, initially identified in Pharbitis nil. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-3 (gibbane numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid." +10038289,"Bassiatin is a member of the class of morpholines that is morpholine-2,5-dione substituted by a benzyl, isopropyl and a methyl group at positions 3, 6 and 4 respectively. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antimicrobial agent and a platelet aggregation inhibitor. It is a member of morpholines and a diketone." +42626451,"Stichloroside C1 is a pentacyclic triterpenoid, a glycoside and a carbohydrate derivative. It has a role as an antifungal agent. It derives from a hydride of a lanostane." +52940250,"4,4'-diapolycopenedioic acid is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,omega-dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 4,4'-diapolycopenedioate. It derives from a hydride of a 4,4'-diapolycopene." +126456514,"9-[(9Z)-hexadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-hexadecenoyloxy]octadecanoic acid." +53477624,2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-) is the organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3 It is a conjugate base of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate. +9543101,"4-hydroxy-2-oxohexanoate is a medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid anion, a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 4-hydroxy-2-oxohexanoic acid." +3825,"Ketoprofen is an oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of benzophenones and an oxo monocarboxylic acid. It derives from a propionic acid." +122706169,3-oxochenodeoxycholoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochenodeoxycholic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a 3-oxochenodeoxycholoyl-CoA(4-). +970,Oxaloacetic acid is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of an oxaloacetate(2-). +70678629,Neamine(4+) is an organic cation obtained by protonation of the four free amino groups of neamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neamine. +6070,"Veratramine is a piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions. It derives from a hydride of a veratraman." +121893,Protoporphyrinogen is a member of porphyrinogens. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinogen(2-). +70698370,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc is an amino pentasaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl units linked (1->3) and (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide. +440250,5-methyldeoxycytidine 5'-(trihydrogen diphosphate) is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It is a conjugate acid of a 5-methyldeoxycytidine 5'-diphosphate(3-). +101810,"Quillaic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has a role as an anti-inflammatory agent and a metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a hydride of an oleanane." +53356701,Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. It is a glucosamine oligosaccharide and an amino octasaccharide. +15145671,"6-{[5-(p-nitrophenoxy)-5-oxopentanoyl]amino}hexanoic acid is a monocarboxylic acid amide compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent. It is a monocarboxylic acid, a C-nitro compound, a carboxylic ester and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid." +126843514,Glycolaldehyde triphosphate is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a triphosphate group. It is an organic triphosphate and an aldehyde. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde triphosphate(4-). +6992319,Leu-Trp is a dipeptide formed from L-leucine and L-tryptophan residues. It has a role as a metabolite. It derives from a L-leucine and a L-tryptophan. +44755019,"8-(6-aminohexylamino)-2'-O-methyl 3',5'-cyclic AMP is the 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-8 by a 6-aminohexylamino group and methyl-substituted at O-2 of the ribose moiety." +86583411,1-heptadecanoyl-sn-glycero-3-phosphoserine(1-) is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-heptadecanoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphoserine. +11684,"2,2-dimethylbutyric acid is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite." +688499,"L-isoleucine 2-naphthylamide is an L-isoleucine derivative that is the amide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-isoleucine derivative." +62859,Calcium glucoheptonate is the calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia. It contains a (2xi)-D-gluco-heptonate. +160483,"Endocrocin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8. It has a role as a metabolite. It is a monocarboxylic acid, a member of phenols and a trihydroxyanthraquinone." +6947029,(R)-laudanine(1+) is the (R)-enantiomer of laudanine(1+). It is a conjugate acid of a (R)-laudanine. It is an enantiomer of a (S)-laudanine(1+). +5282889,"Methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate is a lipid hydroperoxide that consists of 2,3-dioxabicyclo[2.2.1]heptane substituted by a 11-methoxy-11-oxoundec-1-en-1-yl and a 3-hydroperoxypent-1-en-1-yl groups at positions 5 and 6 respectively. It is a lipid hydroperoxide and a fatty acid methyl ester." +4378,N-methylvaline is an N-methylamino acid that is the N-methyl derivative of valine. It is a valine derivative and a N-methyl-amino acid. +51263,"Alfentanil is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide." +73356,Eprazinone hydrochloride is a hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has a role as a mucolytic. It contains an eprazinone(2+). +5283208,"Trioxilin A3 is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-)." +91666405,N-icosanoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as icosanoyl. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-). +53359706,"(+)-(8S,8'R)-4,4'-dihydroxy-3-methoxylignan is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols." +56833383,"Longirostrerone B is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a hydroxy group at position 7, a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 7 and a 5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl group at position 8. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an azaphilone, an organic heterobicyclic compound, an enone and a tertiary alpha-hydroxy ketone." +5566,"Trifluoperazine is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound." +5280633,Trans-5-O-caffeoyl-D-quinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cyclitol carboxylic acid and a cinnamate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate. +52921814,"(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid is a very long-chain omega-3 fatty acid that is octacosanoic acid having six double bonds located at positions 10, 13, 16, 19, 22 and 25 (the 10Z,13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosahexaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate." +6435927,Mupirocin calcium (anhydrous) is the anhydrous form of the calcium salt of mupirocin. The dihydrate form is used as an antibacterial drug for the treatment of skin infections. It has a role as an antibacterial drug and a protein synthesis inhibitor. It contains a mupirocin(1-). +15739204,Linolenic acid anilide is a fatty amide conjugate of alpha-linolenic acid and aniline. It is an anilide and a fatty amide. It derives from an alpha-linolenic acid. +92287706,"4-epi-eremophilene-2beta-ol is a 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol that is (-)-4-epi-eremophilene in which the 2-pro-R hydrogen has been replaced by a hydroxy group. It derives from a (-)-4-epi-eremophilene." +70788980,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino pentasaccharide consisting of alpha-sialyl, beta-D-galactosyl,N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected sequentially by (2->6), (1->4), (1->3 and (1->4)) linkages. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +50986257,"Dinoflagellate luciferin is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a luciferin. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a dinoflagellate luciferin(1-)." +25154885,"(3R,4S,1'R)-3-(1'-hydroxyethyl)-4-methyldihydrofuran-2(3H)-one is a gamma-lactone that is dihydrofuran-2(3H)-one substituted by a hydroxyethyl group at position 3 and a methyl group at position 4 (the 3R,4S,1'R stereoisomer). Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a gamma-lactone and a secondary alcohol." +445557,"Alpha-D-fructofuranose 1,6-bisphosphate is a D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructofuranose 1,6-bisphosphate(4-)." +53355456,"Ananolignan J is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isovaleric acid." +71464586,"Gadoterate meglumine is an organoammonium salt obtained by reaction of gadoteric acid with one equivalent of 1-deoxy-1-(methylamino)-D-glucitol (meglumine). It is used in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is an organoammonium salt and a gadolinium coordination entity. It contains a gadoterate." +40326,"Permethrin is a cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical, an ectoparasiticide and a scabicide. It is a member of cyclopropanes and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid." +86289098,"L-Cys(IAN) is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has a role as a plant metabolite. It is a S-conjugate, a member of indoles, a nitrile and a L-cysteine thioether. It derives from an indole-3-acetonitrile. It is a tautomer of a L-Cys(IAN) zwitterion." +10918099,"Poricoic acid H is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid." +44176396,3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid is a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate. +64685,"Borneol is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite." +134160298,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a hexasaccharide composed of two mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence." +56928011,Tesamorelin is a polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is a polypeptide and a peptide hormone. +119058223,(3E)-octenoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-octenoyl-CoA. +20848931,(R)-3-hydroxyisobutyrate is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is a conjugate base of a (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID. It is an enantiomer of a (S)-3-hydroxyisobutyrate. +107461,"N(4)-acetylcytidine is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has a role as a metabolite. It is a member of cytidines, a member of acetamides and a secondary carboxamide." +14917355,S-allylsulfenic acid is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has a role as a radical scavenger and a plant metabolite. +45479636,Menaquinol-8 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units. It has a role as an electron donor. +224004,Dromostanolone propionate is a steroid ester and a 3-oxo-5alpha-steroid. It has a role as an antineoplastic agent. It derives from a metholone. +53262344,"Beta-D-GlcpA-(1->2)-alpha-D-Manp6Ac-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-alpha-D-Manp is a heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2)." +51351680,"3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester." +54691709,"3-amino-5-hydroxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is an aminobenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-amino-5-hydroxybenzoic acid." +70679187,N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +25271089,"3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a bridged compound." +10219,"Emetine is a pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties. It has a role as an antiprotozoal drug, a plant metabolite, an antiviral agent, an emetic, a protein synthesis inhibitor, an antimalarial, an antineoplastic agent, an autophagy inhibitor, an antiinfective agent, an expectorant and an anticoronaviral agent. It is a pyridoisoquinoline and an isoquinoline alkaloid. It derives from a cephaeline. It is a conjugate base of an emetine(2+). It derives from a hydride of an emetan." +71080,"D-alanine is the D-enantiomer of alanine. It has a role as a human metabolite, an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and an Escherichia coli metabolite. It is a D-alpha-amino acid and an alanine. It is a conjugate base of a D-alaninium. It is a conjugate acid of a D-alaninate. It is an enantiomer of a L-alanine. It is a tautomer of a D-alanine zwitterion." +9900225,1-(4-butylbenzyl)isoquinoline is a member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring. +46224586,Alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella. +173953,Dilauroyl phosphatidylglycerol is a phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. It is a phosphatidylglycerol and a dodecanoate ester. It derives from a dodecanoic acid. +7416,Nitrobenzene is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene. +1751484,Ureidoacrylic acid is the (Z)-3-ureido derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a ureidoacrylate. +10370467,"Curtisian A is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a benzyloxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of phenols, an acetate ester, a benzoate ester and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene." +9584,2-fluoroaniline is a derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate It is a primary arylamine and a fluoroaniline. +3036251,"Stigmastane-3beta,5alpha,6beta-triol is a 3beta-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a triol, a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a hydride of a stigmastane." +91828288,(7Z)-hexadecenoyl-CoA(4-) is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (7Z)-hexadecenoyl-CoA. +12308885,"Erysimoside is a cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3. It is a 14beta-hydroxy steroid, a 19-oxo steroid, a 5beta-hydroxy steroid, a cardenolide glycoside, a steroid saponin and a steroid aldehyde. It derives from a strophanthidin." +91820560,(14Z)-hexadecenoyl-CoA(4-) is a hexadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14Z)-hexadecenoyl-CoA. +72715775,"Cellobionate is a carbohydrate acid anion that is the conjugate base of cellobionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cellobionic acid." +76332273,"1-[4-(4-chlorophenyl)thiazol-2-yl]-2-(pentan-3-ylidene)hydrazine is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes." +125307958,"3-O-acetyl-4'-O-demethylpapaveroxine is a benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, a cyclic acetal, an acetate ester, a phenol, a member of benzaldehydes, an organic heterotricyclic compound and a tertiary amino compound." +441021,"N(4)-acetyl-L-2,4-diaminobutyric acid is the N(4)-acetyl derivative of L-2,4-diaminobutyric acid It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion." +6464,"Aprobarbital is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5." +71306367,(2S)-versicolorone(1-) is an organic anion obtained by selective deprotonation of the 2-hydroxy group of (2S)-versicolorone. It is a conjugate base of a (2S)-versicolorone. It is a conjugate acid of a (2S)-versicolorone(2-). +4744,"Perazine is a phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine." +1549100,"(2S,6S)-2,6-diaminopimelic acid dizwitterion is a zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups. It has a role as an Escherichia coli metabolite. It is a tautomer of a LL-2,6-diaminopimelic acid." +24798707,"6-hydroxyhex-3-enoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. It is a hydroxy fatty acyl-CoA, a homoallylic alcohol and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a 6-hydroxyhex-3-enoic acid." +58743267,1-deoxysphinganine(1+) is a cationic sphingoid obtained by protonation of the amino group of 1-deoxysphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxysphinganine. +119412,"4,5-dioxopentanoic acid is a dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions. It derives from a valeric acid. It is a conjugate acid of a 4,5-dioxopentanoate." +168274,N-stearoyltaurine is a fatty acid-taurine conjugate derived from stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a N-stearoyltaurine(1-). +91859334,"Beta-D-GlcN-(1->6)-D-GlcN is an amino disaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an aminoglycoside, an amino disaccharide and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and an octadeca-9,11-dienoate." +94715,D-glucopyranuronic acid is a D-glucuronic acid in cyclic pyranose form. It has a role as an algal metabolite. It is a conjugate acid of a D-glucopyranuronate. It is an enantiomer of a L-glucopyranuronic acid. +121596200,Acridine half-mustard(2+) is an ammonium ion that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of an acridine half-mustard. +71464682,"Glu-Asp-Gln-Gln is a tetrapeptide composed of L-glutamic acid, L-aspartic acid and two L-glutamine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-glutamine." +24866565,"Papuamide B is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol." +52925073,1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +71296189,Cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-). +6099,"Methylene blue is an organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an acid-base indicator, a fluorochrome, an antidepressant, a cardioprotective agent, an EC 3.1.1.8 (cholinesterase) inhibitor, a histological dye, an EC 4.6.1.2 (guanylate cyclase) inhibitor, an antioxidant, an antimicrobial agent, a neuroprotective agent, a physical tracer and an antimalarial. It contains a 3,7-bis(dimethylamino)phenothiazin-5-ium." +54746225,"Cannabinerolate is a dihydroxybenzoate that is the conjugate base of cannabinerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabinerolic acid." +134814693,"Nitroproston is a nitro compound obtained by the formal condensation of prostaglandin E2 with 1,3-dinitroglycerol. It has a role as an anti-asthmatic drug and a bronchodilator agent. It is a nitro compound, a carboxylic ester and a secondary alcohol. It derives from a prostaglandin E2 and a 1,3-dinitroglycerol." +101408509,"26-hydroxycastasterone is a brassinosteroid that is castasterone carrying an additional hydroxy substituent at position 26. It has a role as a plant metabolite. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid and a 26-hydroxy steroid. It derives from a castasterone." +41097898,(R)-methcathinone(1+) is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (R)-methcathinone. It is an enantiomer of a (S)-methcathinone(1+). +6942100,L-tyrosine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine. +70698351,Cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside} is a trisaccharide derivative that is cyanidin substituted at position 3 by a 6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactosyl moiety. It is a trisaccharide derivative and a xylosylgalactoside. It derives from a cyanidin cation and a trans-4-coumaric acid. It is a conjugate acid of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-). +45266724,5-phospho-beta-D-ribosylaminium(1-) is conjugate base of 5-phospho-beta-D-ribosylamine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-phospho-beta-D-ribosylamine. +12652166,"2-(aminomethyl)-3,4,6-trichlorophenol is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6 and an aminomethyl group at position 2. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine." +46891874,"1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:0 zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine." +11387861,"Beta-casochemotide-1 is a five amino acid oligopeptide fragment of the human and bovine milk protein, beta-casein. It acts as an inducer of macrophage chemotaxis. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate acid of a beta-casochemotide-1(1-)." +71300861,"Pyrisoxazole is a diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a (3R,5R)-pyrisoxazole and a (3R,5S)-pyrisoxazole." +187,"Acetylcholine is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine." +70679141,N-tetracosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +53262811,"Pterolinus B is a member of 1-benzofurans, an aromatic ether and a polyphenol. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite." +46237286,"Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->6)]-D-GlcpNAc is a branched amino tetrasaccharide in which three N-acetyl-beta-D-glucosamine residues are linked (1->3), (1->4) and (1->6) to an N-acetyl-D-glucosamine residue with unspecified configuration at its anomeric centre. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +132472354,"(8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion, a docosanoid anion and a peptide anion. It is a conjugate base of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid." +6957956,"(R)-laudanosine(1+) is an organic cation that is the conjugate acid of (R)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-laudanosine." +636732,(13S)-vitexifolin A is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol. +112106,1-naphthyl N-acetyl-beta-D-glucosaminide is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 1-naphthyl group. It has a role as a chromogenic compound. It is a member of naphthalenes and a N-acetyl-beta-D-glucosaminide. It derives from a 1-naphthol. +11363812,"Fomitopinic acid A is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25 , a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tetracyclic triterpenoid, an oxo monocarboxylic acid and a diol. It derives from a hydride of a lanostane." +94141,"11beta-hydroxyandrost-4-ene-3,17-dione is an 11beta-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a human metabolite and a mouse metabolite." +16216920,Ammonium magnesium phosphate monohydrate is a hydrate that is the monohydrate of ammonium magnesium phosphate. A constituent of urinary calculi. It has a role as a fertilizer. It contains an ammonium magnesium phosphate. +51351702,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man7GlcNAc2 branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +129626616,Androstan-3-yl hydroperoxide is an androstanoid that is androstane carrying a hyroperoxy substituent at position 3. It is a peroxol and an androstanoid. +1112,Succinic semialdehyde is an aldehydic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-oxobutanoate. +1566236,"Necrosulfonamide is a sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. It is a sulfonamide, a member of pyrazines and a member of thiophenes." +2761529,"(3S)-3,7-diaminoheptanoic acid is a diamino acid that is heptanoic acid substituted by amino groups at positions 3 and 7 respectively (the 3S stereoisomer). It is a beta-amino acid and a diamino acid. It derives from a heptanoic acid." +181883,"(-)-glyceollin II is a benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group. It has a role as a phytoalexin." +16184,"N,O-dimethylserotonin is a tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen. It derives from a serotonin." +44224050,Se-methyl-L-selenocysteinate is an L-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinate. +49792039,"Mannose-(1D-myo-inositol 1-phosphate)2 is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-(1D-myo-inositol 1-phosphate)2(3-)." +5281779,"Irilone is a hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has a role as an immunomodulator, an antineoplastic agent and a metabolite. It is a hydroxyisoflavone, an oxacycle and an organic heterotricyclic compound." +86290097,"8-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from an icosa-5,9,11,14-tetraenoic acid." +11037341,"Bencarbazone is a thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of triazoles, a thiocarboxamide and a member of monofluorobenzenes." +21445006,N-docosanoylglycine is an N-acylglycine in which the acyl group is specified as docosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a docosanoic acid. It is a conjugate acid of a N-docosanoylglycinate. +135471108,"C-GMP-AMP is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide. It is a conjugate acid of a c-GMP-AMP(2-)." +86289118,"1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate." +129626685,"2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine." +22216029,"Cis-4,5-bis(trimethylsiloxy)-1,2-dithiane is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a silyl ether. It derives from a hydride of a 1,2-dithiane." +46906064,"Ac-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide." +91825658,"Satraplatin is a platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. Used for treatment of advanced prostate cancer. It has a role as an antineoplastic agent." +11410656,"Citrafungin A is a carboxylic ester obtained by the formal condensation of 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has a role as a metabolite, an antifungal agent and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a tetracarboxylic acid, a carboxylic ester and a butan-4-olide. It derives from a pentaric acid." +3080597,"Bigelovin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. It has a role as an apoptosis inducer, an immunomodulator, an antineoplastic agent and a plant metabolite. It is an acetate ester, an organic heterotricyclic compound, a sesquiterpene lactone, a cyclic ketone and a gamma-lactone." +50906077,"6-C-[2'-O-alpha-L-rhamnopyranosyl-(1''->2')]-alpha-L-arabinopyranosylluteolin is a flavone C-glycoside that is luteolin substituted by a 2'-O-alpha-L-rhamnopyranosyl-(1''->2')-alpha-L-arabinopyranosyl residue at position 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a disaccharide derivative. It derives from a luteolin." +6994786,Succinamate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is a conjugate base of a succinamic acid. +71581013,"(9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z)-3-oxoicosatrienoic acid It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-)." +25203970,"Beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at position 6 of the galactosyl ring has been glycosylated by a beta-D-galactopyranosyl group. It is a trisaccharide, a D-glucoside and a beta-D-galactoside. It derives from a beta-(1->6)-galactobiose and a lactose." +51049607,"PF-670462 is a hydrochloride salt resulting from the formal reaction of 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine with 2 mol eq. of hydrogen chloride. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a PF-670462 free base(2+)." +2733336,Monosodium acetylide is the salt formed from the acetylide monoanion and a single sodium cation. It is an acetylide and an organic sodium salt. It contains a dicarbide(1-). +169636,Deferrichrome is a homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has a role as a siderophore. It is a homodetic cyclic peptide and a macrocycle. +132282548,Oscr#21-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3. It is a conjugate base of an oscr#21-CoA. +467825,"Ravuconazole is a member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4) It has a role as an ergosterol biosynthesis inhibitor, an antifungal drug, an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor and an antileishmanial agent. It is a member of triazoles, a member of fluorobenzenes, a tertiary alcohol, a member of 1,3-thiazoles and a nitrile." +10283004,"To-Pro-1(2+) is a cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion and a cyanine dye." +123131545,L-tetrahomomethionine is an L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a tetrahomomethionine. It is a tautomer of a L-tetrahomomethionine zwitterion. +6991982,3-dehydrocarnitine is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium. +129297,"(S)-4-amino-5-oxopentanoic acid is a 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has a role as an Escherichia coli metabolite. It is a gamma-amino acid, a 5-oxo monocarboxylic acid and a glutamic semialdehyde. It derives from a valeric acid. It is a conjugate acid of a (S)-4-amino-5-oxopentanoate. It is a tautomer of a (S)-4-amino-5-oxopentanoic acid zwitterion." +188458,"Kievitone hydrate is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a 3-hydroxy-3-methylbutyl group at position 8. It is a hydroxyisoflavanone and a tertiary alcohol. It derives from a kievitone." +72551509,"(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-)." +101799,"Helicin is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It derives from a salicylaldehyde and a salicin." +440881,"DTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose is a dTDP-4-acetamido-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-)." +118797932,"3'-L-methionyl-AMP is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +11977753,"Dactolisib is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is an imidazoquinoline, a nitrile, a member of quinolines, a ring assembly and a member of ureas." +22642042,"3-hydroxypyridine sulfate(1-) is an organosulfate oxoanion that is the conjugate base of 3-hydroxypyridine sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-hydroxypyridine sulfate." +86289107,5-aminomethyl-2-thiouridine(1+) is an organic cation obtained by protonation of the exocyclic amino group of 5-aminomethyl-2-thiouridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminomethyl-2-thiouridine. +9253,"Cyclopentane is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound." +3707990,Poly(glycerol phosphate) anion is a polyanionic polymer obtained by global deprotonation of the phosphate OH groups of poly(glycerol phosphate). It has a role as a bacterial metabolite. It is a polyanionic polymer and an organophosphate oxoanion. It is a conjugate base of a poly(glycerol phosphate) macromolecule. +126456551,Biliverdin delta is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It has a role as a marine metabolite. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin delta(1-). +2724405,2-naphthyl beta-D-galactoside is a beta-D-galactoside having a 2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It derives from a 2-naphthol. +91849319,Beta-D-Glcp-(1->6)-beta-D-Glcp-(1->3)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-D-Glcp-(1->6)-beta-D-Glcp. +12450,"Brilliant green cation is an iminium ion that is the cationic component of the histological dye 'brilliant green'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison." +135883864,"3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGly is a tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide and an organoarsenic compound." +10439828,"Manassantin B is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a member of benzodioxoles, a lignan, a member of oxolanes and a secondary alcohol." +91848490,"Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-lactose and an alpha-D-GalpNAc-(1->3)-beta-D-Galp." +134930915,5-deoxy-D-ribulose 1-phosphate(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate; major species at pH 7.3. It derives from a D-ribulose 1-phosphate(2-). +10041129,5'-ethylthioadenosine is a thioadenosine that is adenosine with the hydroxy group at C-5' substituted with an ethylthio (ethylsulfanyl) group. It has a role as a metabolite. It derives from an adenosine. +10965465,"TRIBOA is a cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3. It is a benzoxazine, a cyclic hydroxamic acid and a lactol." +6604152,2-hydroxyethyl sulfonate is a sulfonate ester obtained by formal condensation of one of the hydroxy groups of ethylene glycol with sulfonic acid. It is a sulfonate ester and a primary alcohol. It derives from an ethylene glycol. +67913753,Ascorbyl dipalmitate is a fatty acid ester obtained by the formal condensation of the hydroxy groups at positions 5 and 6 of L-ascorbic acid with two molecules of palmitic acid. It has a role as a plant metabolite. It is an ascorbic acid derivative and a fatty acid ester. It derives from a L-ascorbic acid and a hexadecanoic acid. +22342471,(2E)-3-methylhex-2-enoate is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a short-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (2E)-3-methylhex-2-enoic acid. +92136124,Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a ganglioside GD3(2-). It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0). +105,3-phosphonooxypyruvic acid is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It derives from a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-). +124202385,"Resolvin T4 is a docosanoid that is (8E,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T4(1-)." +135409468,"N-desmethylclozapine is a dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines and an organochlorine compound." +663145,"Cardionogen-1 is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of furans." +135548615,"2-hydroxy-3-methoxybenzaldehyde 2-pyridylhydrazone is a hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has a role as a chelator. It is a member of phenols, an aromatic ether, a member of pyridines and a hydrazone. It derives from a salicylaldehyde." +16681479,"21beta-hydroxyolean-12-en-3-one is a pentacyclic triterpenoid that is olean-12-ene substituted by an oxo substituent at position 3 and a beta-hydroxy group at position 21. Isolated from the root barks of Hippocratea excelsa, it exhibits antigiardial activity. It has a role as a metabolite and an antiprotozoal drug. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic ketone. It derives from a hydride of an oleanane." +3833866,Tert-butylammonium is the cation resulting from the protonation of the nitrogen atom of tert-butylamine. It is a conjugate acid of a tert-butylamine. +146026556,Ferroheme a(2-) is the porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3. It is a conjugate base of a ferroheme a. +2951,Dantrolene(1-) is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is a conjugate base of a dantrolene. +3856412,N-stearoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3. It is a conjugate base of a N-stearoyltaurine. +44224030,"Aflatoxin B1 dialdehyde is a 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position. It is a dialdehyde and a furochromene. It is a conjugate acid of an aflatoxin B1 dialdehyde(1-)." +25111945,"Salvileucalin B is a diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a member of furans and a bridged compound." +6919876,"(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid." +91666368,"N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid and a linoleic acid. It is a conjugate acid of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)." +70697894,"3-epi-caryoptin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +9651,"Galanthamine is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent." +5231988,Glutarate(1-) is a dicarboxylic acid monoanion that is the conjugate base of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a glutarate. It is a conjugate base of a glutaric acid. It is a conjugate acid of a glutarate(2-). +24875259,"Antroquinonol is an enone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 4, methoxy groups at positions 2 and 3, a methyl group at position 6 and a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group at position 5 (the 4R,5R,6R stereoisomer). It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has a role as an antineoplastic agent and a fungal metabolite. It is an enone, a secondary alcohol and an enol ether." +132282118,Bkos#9-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of bkos#9-CoA; major species at pH 7.3. It is a conjugate base of a bkos#9-CoA. +124202359,"(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain." +25200472,"9-(alpha-D-glucosyl)-N(6)-isopentenyladenine is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-9. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosyl compound." +53356702,"Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide made up from three galactose residues, two N-acetylglucosamine residues, one glucose residue and two fucose residues. It is a glucosamine oligosaccharide and an amino octasaccharide." +4915,"Procarbazine is a benzamide obtained by formal condensation of the carboxy group of 4-[(2-methylhydrazino)methyl]benzoic acid with the amino group of isopropylamine. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It is a member of hydrazines and a member of benzamides. It is a conjugate base of a procarbazine(1+)." +9548900,"3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid." +7293,"N,N'-dimethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3." +70679035,"(S,S)-asenapine(1+) is an organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-asenapine. It is an enantiomer of a (R,R)-asenapine(1+)." +62652,Copper(I) chloride is an inorganic chloride of copper in which the metal is in the +1 oxidation state. It has a role as a molluscicide and an agrochemical. It is an inorganic chloride and a copper molecular entity. It contains a copper(1+). +449392,2'-deoxyuridine 3'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. It is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a 3'-UMP. +49859675,Fructosyllysine(1+) is an amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a fructosyllysine. +164795,N(6)-methyl-L-lysine is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a N(6)-methyl-L-lysinium(1+). +5460582,Aminoxyl is the parent compound of the aminoxyl group of radicals. It is an inorganic radical and a member of reactive nitrogen species. +102571761,"19-hydroxyprostaglandin H1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a 19-hydroxyprostaglandin H1." +638698,"Didemnimide C is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite." +71817230,Alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a further alpha-D-glucosyl residue. It is a disaccharide derivative and a glycoside. +46878485,"2,2'-iminodipropanoate(1-) is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is a conjugate base of a 2,2'-iminodipropanoic acid." +5460917,"D-rhodosamine is a trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is an amino monosaccharide and a trideoxyhexose derivative." +122391243,2beta-methylhop-21-ene is a triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-21(22)-ene. +135886619,"2-oxopenta-3,4-dienoic acid is a member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2 It is a member of allenes, an enone and a 2-oxo monocarboxylic acid." +91666337,"(Sp)-7-bromo-7-deaza-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin." +11681245,Trp-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-isoleucine. It derives from a L-tryptophan and a L-isoleucine. +5280746,"Apiin is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin. It is a conjugate acid of an apiin(1-)." +25244269,"(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate." +68071,"Pinocembrin is a dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. It has a role as an antioxidant, an antineoplastic agent, a vasodilator agent, a neuroprotective agent and a metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one." +71464584,Cyclic ADP-ribose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of cyclic ADP-ribose. It is a conjugate base of a cyclic ADP-ribose. +16723570,"Michaolide H is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, an epoxide, a macrocycle and a cembrane diterpenoid." +811594,"(+)-vincadifformine is an aspidosperma alkaloid that is the methyl ester of 2,3-didehydroaspidospermidine-3-carboxylic acid. It is a conjugate base of a (+)-vincadifformine(1+). It is an enantiomer of a (-)-vincadifformine." +90658684,"Protoviolaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group. It is a monocarboxylic acid, a member of hydroxyindoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protoviolaceinate." +5281623,"Bellidifolin is a member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a hypoglycemic agent and a metabolite. It is a member of xanthones and a polyphenol. It derives from a bellidin." +2719,"Chloroquine is an aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug, an autophagy inhibitor and an anticoronaviral agent. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a chloroquine(2+)." +6992262,"2',3'-cyclic AMP(1-) is an organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2',3'-cyclic AMP." +111141,2-naphthyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol. +10263500,"9-hydroxycanthin-6-one is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 9. Isolated from the roots of Eurycoma longifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one." +50900507,"(+)-(5S,6S,10R)-12-hydroxy-7-oxo-abieta-8,11,13-trien-20-oic acid6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, a tetracyclic diterpenoid, a cyclic terpene ketone and an abietane diterpenoid." +91666377,"CDP-1,2-diarachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-diarachidonoyl-sn-glycerol." +71464491,"3-hydroxy-cis-5-octenoylcarnitine is an O-acylcarnitine having 3-hydroxy-cis-5-octenoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(hydroxyoctenoyl)carnitine. It derives from a carnitine." +136661768,Benzo scarlet 4BNS is an organic sodium salt that is the trisodium salt of 4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has a role as a histological dye. It contains a benzo scarlet 4BNS(3-). +71443293,"2'-deoxy-5-(4,5-dihydroxypentyl)uridine is a pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine." +91701185,"6,8-icosanedione is a beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane." +6708561,"13-methyl-4,4-bisnorpodocarpa-8,11,13-trien-3-one is a tricyclic diterpenoidthat is 4a,7-dimethyl-3,4,4a,9,10,10a-hexahydrophenanthrene in which the methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as a human xenobiotic metabolite. It is a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid." +6436908,N-oleoylglycine is a fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has a role as a metabolite. It is a fatty amide and a N-acylglycine 18:1. It derives from an oleic acid. It is a conjugate acid of a N-oleoylglycinate. +129011088,"4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)." +1118,Sulfuric acid is a sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. It has a role as a catalyst. It is a conjugate acid of a hydrogensulfate. +72193652,"Peonidin 3-O-(6-O-acetyl-beta-D-glucoside) is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a peonidin." +70680359,N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +11968881,"Quercetin 7,4'-di-O-beta-D-glucoside is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of flavonols, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone." +71768134,"DTDP-beta-L-4-epi-vancosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-4-epi-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-beta-L-4-epi-vancosamine." +122164834,"5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid." +86290197,"10-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 10-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 10-PAHSA(1-)." +65249,N-acetyl-L-serine is an N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an acetyl-L-serine and a N-acetyl-L-amino acid. +121596232,Karetazan(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is a conjugate base of a karetazan. +70697930,Lansiolic acid is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a triterpenoid. +49852338,Exochelin 772SM is an iron coordination entity being a complex of desferriexochelin 772SM with iron(3+). It is an iron coordination entity and a methyl ester. It derives from a desferriexochelin 772MS. +46224577,Alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp is a tetrasaccharide derivative that is the tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a tetrasaccharide derivative. +86583487,"2-carboxymyristoyl-CoA(5-) is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxymyristoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxymyristoyl-CoA." +71581215,"3-oxotriacontanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotriacontanoyl-CoA (3-oxomelissoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotriacontanoyl-CoA." +251112,"2-(2,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2' and 5'. It derives from a flavone." +44755017,"2-(6-aminohexylamino)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP." +126456509,N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine. +6029647,"All-trans-4-hydroxyretinal is a retinoid that is all-trans-retinal carrying a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a marine metabolite. It is a retinoid, a secondary allylic alcohol and an enal. It derives from an all-trans-retinal." +9874684,"TMC-95A is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, a proteasome inhibitor, an antineoplastic agent, a bacterial metabolite and a fungal metabolite. It is a macrocycle, a lactam, a secondary alcohol, a tertiary alcohol, a member of indoles and a member of phenols." +25201562,"(3R,6R)-6-hydroxy-3-isopropenylheptanoate is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid." +25201688,"2-sulfomethyl-L-thioproline is a thiazolidinemonocarboxylic acid that is L-thioproline with a sulfomethyl group at position 2. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid, an organosulfonic acid and a thioproline. It derives from a L-thioproline." +72551517,"(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA." +135563688,Rifamycin SV hemiaminal(1-) is a phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. It derives from a rifamycin SV(1-). It is a conjugate base of a rifamycin SV hemiaminal. +91666359,Peramivir hydrate is a hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug. +86289141,1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as linoleoyl. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 36:3(1-). It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol. +439424,Pseudouridine 5'-phosphate is a C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position. It derives from a pseudouridine. It is a conjugate acid of a pseudouridine 5'-phosphate(2-). +441328,"7beta-aminocephalosporanic acid is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It derives from a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion." +637171,"Komaroviquinone is a tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a tetracyclic diterpenoid, a bridged compound, a lactol and a member of p-quinones." +70698346,"7,8-dimethylisoalloxazine-10-carbaldehyde is a flavin carrying a formyl group at C-10. It is a flavin and an amide. It derives from a 7,8-dimethylisoalloxazine." +86289138,DTDP-beta-L-evernosamine(1-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine. +67519,1H-tetrazole is a tetrazole tautomer where the proton is located on the 1st position. It is a tetrazole and a one-carbon compound. It is a tautomer of a 2H-tetrazole and a 5H-tetrazole. +135421442,"Hesperadin is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has a role as an Aurora kinase inhibitor. It is a member of oxindoles, a member of piperidines, a sulfonamide, an enamine and a tertiary amino compound." +1645,3-aminobenzamide is a substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of benzamides and a substituted aniline. +71728412,D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu is an oligopeptide comprising five D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid. +1563,2-hydroxymyristic acid is a long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxymyristate. +14777879,Tricoumaroyl spermidine is a spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid. It derives from a 4-coumaric acid. +52931155,"N-oleoyl-(4E,14Z)-sphingadienine-1-phosphocholine is a sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively. It derives from an oleic acid and a sphinga-4E,14Z-dienine." +1636702,Ethyl 3-nonenoate is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite. +10402,"Citronellic acid is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It derives from a citronellal." +439155,"S-adenosyl-L-homocysteine is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has a role as a cofactor, an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor, an EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor, a fundamental metabolite and an epitope. It is a member of adenosines, an organic sulfide, a homocysteine derivative and a member of homocysteines. It is a conjugate acid of a S-adenosyl-L-homocysteinate. It is a tautomer of a S-adenosyl-L-homocysteine zwitterion." +5280975,"6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid is an oxo monocarboxylic acid that is 3,8,8-trichloroocta-2,4,7-trienoic acid substituted by a 4-chlorophenyl group at position 7, a hydroxy group at position 2 and an oxo group at position 6. It is a member of monochlorobenzenes, an oxo monocarboxylic acid and an enol. It is a conjugate acid of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate." +56927825,"6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organobromine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid." +86289465,Trioxilin B3(1-) is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin B3. +122391351,"(7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate." +70678914,"N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate." +5460697,Hydrogenselenate is a selenium oxoanion. It is a conjugate base of a selenic acid. It is a conjugate acid of a selenate. +2353,"Berberine is an organic heteropentacyclic compound, an alkaloid antibiotic, a botanical anti-fungal agent and a berberine alkaloid. It has a role as an antilipemic drug, a hypoglycemic agent, an antioxidant, a potassium channel blocker, an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor, an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor, an EC 1.21.3.3 (reticuline oxidase) inhibitor, an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor and a metabolite." +25244658,"UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-) is tetranion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine." +50900146,1beta-hydroxyfriedelin is a pentacyclic triterpenoid that is friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a friedelin. +11513983,Methyl D-glucopyranuronate is a carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is a methyl ester and a carbohydrate acid ester. +6973639,4-amino-L-phenylalanine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is a tautomer of a 4-amino-L-phenylalanine. +5756,"Estriol is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has a role as an estrogen, a human metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane." +10171288,2-aminopentanenitrile is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a primary amino compound and an aliphatic nitrile. +9822,5-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole. +15939563,"Nigragillin is an enamide obtained by formal condensation of the carboxy group of (2E,4E)-hexa-2,4-dienoic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an enamide, an alkaloid and a tertiary carboxamide. It derives from a (2E,4E)-hexa-2,4-dienoic acid." +71296161,1-lauroyl-sn-glycerol 3-phosphate(2-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-lauroyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-lauroyl-sn-glycerol 3-phosphate. +71581226,N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +5281224,"Astaxanthin is a carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene." +71464673,"Asp-Val-Pro-Pro is a tetrapeptide composed of L-aspartic acid, L-valine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine and a L-proline." +56605323,"(S)-carfentrazone-ethyl is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has S configuration. It derives from a (S)-carfentrazone. It is an enantiomer of a (R)-carfentrazone-ethyl." +46224579,Beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp is a pentasaccharide derivative that is a pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a pentasaccharide derivative. +9926413,"Nidulalin A is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of xanthones, a member of phenols and a methyl ester." +24066,"Zalcitabine is a pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor." +6857563,"Aldehydo-L-iduronate is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an aldehydo-L-iduronic acid." +91825706,Cobalt(II)-factor IV is a cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has a role as a bacterial metabolite. It is a metalloporphyrin and a cobalt-corrinoid heptacarboxylic acid. It is a conjugate acid of a cobalt(II)-factor IV(6-). +70680380,N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +644260,Sphinganine 1-phosphate is a sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate acid of a sphinganine 1-phosphate(1-). +118987296,"1,2-dioctadec-11-enoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite." +45479293,"Trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate is a polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-)." +519786,Isoamyl isobutyrate is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It derives from an isoamylol and an isobutyric acid. +5460934,Histidinate(1-) is an alpha-amino-acid anion. It is a conjugate base of a histidine. It is a conjugate acid of a histidinate(2-). +440000,N-formimidoyl-L-aspartic acid is an aspartic acid derivative that is the N-formimidoyl derivative of L-aspartic acid. It has a role as a bacterial xenobiotic metabolite. It is a C4-dicarboxylic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-iminiumylmethyl-L-aspartate and a N-formimidoyl-L-aspartate(2-). +46174040,DTDP-alpha-D-forosamine is a pyrimidine nucleotide-sugar having thymine as the nucleobase and alpha-D-forosamine as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-alpha-D-forosamine(1-). +6589,"2,3-dimethylbutane is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane." +57339184,"[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-) is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is a conjugate base of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA." +118796881,"14-oxo-DoHE is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has a role as a human xenobiotic metabolite. It is an enone and an oxodocosahexaenoic acid. It is a conjugate acid of a 14-oxo-DoHE(1-)." +9543963,"1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as 7Z,10Z,13Z,16Z-docosatetraenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid." +86583457,Bacilysin zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is a tautomer of a bacilysin. +27144,6-bromo-2-naphthol is a member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. It is a member of naphthols and an organobromine compound. It derives from a 2-naphthol. +24978534,2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol maleate is a maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It contains a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+). +21722340,1-carboxylatovinyl carboxylatophosphonate(3-) is trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3. It is a dicarboxylic acid dianion and an organophosphonate oxoanion. It is a conjugate base of a 1-carboxyvinyl carboxyphosphonate. +16213016,"Propaquizafop is a quinoxaline derivative used as systemic herbicide for annual and perennial grasses. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a phenoxy herbicide. It is an aromatic ether, an organochlorine compound, a quinoxaline derivative, a carboxylic ester and an oxime O-ether." +51351693,Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap is a ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence. +136227921,"5'-IGCm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of one inosine, one guanosine, one cytidine, one 1-methylinosine and one uridine residue connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.." +5315234,"(2R,3S)-trans-epsilon-viniferin is a stilbenoid that is the (2R,3S)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3R)-trans-epsilon-viniferin." +129626823,"7beta-hydroxy-3,12-dioxo-5beta-cholanate is a cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7beta-hydroxy-3,12-dioxo-5beta-cholanic acid." +57339297,"Microcin B17 is a 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has a role as a DNA synthesis inhibitor. It derives from a mature microcin B18 zwitterion." +136351788,Nocardicin E(2-) is a monocarboxylic acid anion obtained by deprotonation of the carboxy and oxime OH groups of nocardicin E. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of a nocardicin E(1-). +443322,"7-deoxyloganic acid is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a cyclopentapyran, a monoterpene glycoside, a monosaccharide derivative, an iridoid monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 7-deoxyloganetic acid. It is a conjugate acid of a 7-deoxyloganate." +3014059,4-DAMP methiodide is a quaternary ammonium salt obtained by combining equimolar amounts of 4-diphenylacetoxy-N-methylpiperidine and iodomethane. It has a role as a muscarinic antagonist and a cholinergic antagonist. It is a quaternary ammonium salt and an iodide salt. It contains a 4-DAMP(1+). +22718900,20-methyldocosan-1-ol is a long-chain primary fatty alcohol that is docosan-1-ol substituted by a methyl group at position 20. It derives from a docosan-1-ol. +9548626,Glucocleomin is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocleomin(1-). +3081085,"7alpha-hydroxy-3-oxo-4-cholestenoic acid is a cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholestanoid, a steroid acid and a monocarboxylic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-4-cholestenoate." +132282117,Bkos#9-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of bkos#9. It derives from a bkos#9. It is a conjugate acid of a bkos#9-CoA(4-). +16126803,"Flavonol 3-O-D-galactoside is a glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. It is a D-galactoside, a monosaccharide derivative and a glycosyloxyflavone. It derives from a flavonol." +90659781,"3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA." +10383449,"Cuscuta propenamide 2 is an enamide obtained by the formal condensation of ferulic acid with 2-(4-butylphenyl)ethanamine. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is an enamide, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid." +91859928,"Beta-D-GlcpA3S -(1->4)-beta-D-Xylp is a disaccharide sulfate consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate. It derives from a beta-D-xylose." +7894,Isopentylamine is a primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has a role as a plant metabolite and a bacterial metabolite. +82153,"Flunisolide is a fluorinated steroid, a cyclic ketal, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It has a role as an immunosuppressive agent, an anti-inflammatory drug and an anti-asthmatic drug." +70697739,"Cudranian 1 is a flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a monosaccharide derivative and a flavonol 7-O-beta-D-glucoside. It derives from a kaempferol." +3082203,2-oxophytanic acid is a 2-oxo monocarboxylic acid. It derives from a phytanic acid. It is a conjugate acid of a 2-oxophytanate. +71768061,"Globosuxanthone D is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8, an oxo group at position 9 and a carboxy group at position 1. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a hydroxy monocarboxylic acid." +19309,"4-hydroxy-2,5-dimethylfuran-3-one is a member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a member of furans, an enol and a cyclic ketone. It is a conjugate acid of a 4-hydroxy-2,5-dimethylfuran-3-olate." +467783,"12-demethylmulticaulin is a diterpenoid that is multicaulin in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a member of phenols, a diterpenoid and a member of phenanthrenes." +985,"Hexadecanoic acid is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate." +86583504,7-demethylmitomycin B(1-) is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin B. It is a conjugate base of a 7-demethylmitomycin B. It is a conjugate acid of a 7-demethylmitomycin B(2-). +71464631,"Asp-Phe-Asp-Gln is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-glutamine." +124063,"1,6-dihydroxy-2-methyl-9,10-anthraquinone is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite and an antibacterial agent." +9547116,"2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +72551472,"(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA." +5430,"Thiabendazole is a member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of benzimidazoles, a member of 1,3-thiazoles and a benzimidazole fungicide. It derives from a hydride of a 1H-benzimidazole." +5377791,"Chlorfenvinfos is an organic phosphate, an organophosphate insecticide, an organochlorine insecticide, an organochlorine acaricide and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical." +42607813,"(2S)-7,4'-dihydroxy-8-geranylflavanone is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone." +5280781,"Biochanin A 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is biochanin A attached to a beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has a role as a phytoestrogen and a plant metabolite. It is a hydroxyisoflavone, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside(1-)." +24916886,5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an imidazolyl carboxylic acid anion. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. +6991994,"4-acetamidobutanoate is a monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 4-acetamidobutanoic acid." +446965,"3-{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino}propanoic acid is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has a role as a hapten." +16212357,"Tetradecanoic-d27 acid is a C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It has a role as a bacterial metabolite and a fungal metabolite. It is a deuterated fatty acid, a long-chain fatty acid and a straight-chain saturated fatty acid. It derives from a tetradecanoic acid." +84982,"5-bromo-4-chloro-3-indolyl beta-D-glucoside is an indolyl carbohydrate that is the beta-D-glucoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-glucosidase, which cleaves the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, an organobromine compound, an organochlorine compound, a D-aldohexose derivative and a beta-D-glucoside. It derives from an indoxyl." +111,N-carbamoyl-beta-alanine is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate. +5144,"Safrole is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has a role as a plant metabolite, a flavouring agent, an insecticide and a metabolite." +5280710,15-dehydro-prostaglandin E1 is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-). +11057,"Crystal violet is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has a role as a histological dye, an antiseptic drug, an antibacterial agent, an antifungal agent and an anthelminthic drug. It contains a crystal violet cation." +7408226,N-diazoacetylnorleucine methyl ester is a diazonium betaine obtained by the deprotonation of the hydroxy group of (Z)-2-hydroxy-2-{[(2S)-1-methoxy-1-oxohexan-2-yl]amino}ethenediazonium. It has a role as a metabolite. It is a diazonium betaine and a methyl ester. +136854231,Epoxypheophorbide a is a member of the class of pheophorbides ontained by formal epoxidation of pheophorbide a. It is a pheophorbide and an epoxide. It derives from a pheophorbide a. It is a conjugate acid of an epoxypheophorbide a(1-). +46173303,7-(3-methylbut-2-enyl)-L-tryptophan zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan. +151171,"Conivaptan is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist." +70678875,N-hexacosanoylicosasphinganine is a C20 dihydroceramide in which the ceramide N-acyl group is specified as hexacosanoyl. It is a C20 dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. +24771811,"(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone." +4122,"Nocodazole is a member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-thienoyl group. It is an antineoplastic agent that exerts its effect by depolymerising microtubules. It has a role as an antineoplastic agent, a tubulin modulator, an antimitotic and a microtubule-destabilising agent. It is a member of thiophenes, a member of benzimidazoles, a carbamate ester and an aromatic ketone." +25203312,3-(pyrazol-1-yl)-L-alanine zwitterion is zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a 3-(pyrazol-1-yl)-L-alanine. +56927962,N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. It derives from a citric acid. It is a conjugate acid of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-). +10918,(R)-carnitinium is a carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of a (R)-carnitine. It is an enantiomer of a (S)-carnitinium. +86290124,N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-) is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine. +4661,(4-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. It is a C-nitro compound and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate. +16116602,"Schweinfurthin H is a stilbenoid isolated from Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, an organic heterotricyclic compound, a stilbenoid and a member of phenols." +132282532,"7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid is a docosanoid that is (9E,11E,13Z,15E,19Z)-docosapentaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a docosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate." +71768161,"1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a N-acetylsphingosine and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +91853646,"Neu5Ac-?-(2->3)-D-Galp is a amino disaccharide consisting of N-acetylneuaminic acid and D-galactopyranose joined by a (2->3) glycosidic bond. It is a member of neuraminic acids, a partially-defined glycan, an amino disaccharide, a member of acetamides and a monocarboxylic acid." +70678619,"Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)." +445643,"Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite." +2202,"Anthralin is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has a role as an antipsoriatic. It derives from an anthrone. It is a tautomer of an anthracene-1,8,9-triol." +86289056,UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-). +11084733,Alpha-D-fructuronic acid is the alpha anomer of D-fructofuranuronic acid. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructuronate. +33037,D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid. +6448838,"NK154183B is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a tertiary amine, a cyclic hemiketal and a spiroketal." +23847176,"6-CM-H2DCFDA is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent para to the anhydride function. It is an acetate ester, an acyclic carboxylic anhydride, an organochlorine compound and a member of xanthenes. It derives from a fluorescein." +2332,Benzamidine is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It derives from a benzoic acid. +90658569,"DTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose." +440713,"17beta-estradiol 3-glucosiduronic acid is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has a role as a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-O-(beta-D-glucuronide)(1-)." +121596244,Oxytetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3. It is a zwitterion and an a tetracycline zwittterion. It is a tautomer of an oxytetracycline. +44559447,"(E,Z)-bastadin 19 is a macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol." +90657896,N-hydroxy-L-polyhomomethionine is a class of N-hydroxy-alpha-amino-acids consisting of homologues of N-hydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-alpha-amino-acid and a methyl sulfide. It is a conjugate acid of a N-hydroxy-L-polyhomomethioninate. +5316205,"(-)-alpha-cuprenene is a sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound." +4369044,Alpha-D-kanosamine is a 3-amino-3-deoxy-D-glucopyranose that has alpha-configuration at the anomeric position. It derives from an alpha-D-glucose. It is a conjugate base of an alpha-D-kanosamine(1+). +5283161,"(5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid is a leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene and a dihydroxyicosatetraenoic acid. It derives from an icosa-7,9,11,14-tetraenoic acid." +1123,"Taurine is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion." +1480,"(2,4,5-trichlorophenoxy)acetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines. It has a role as a defoliant, a synthetic auxin and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a trichlorobenzene. It is a conjugate acid of a (2,4,5-trichlorophenoxy)acetate." +131953113,"All-trans-4-oxo-18-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-4-oxo-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-18-hydroxyretinoic acid." +52929471,1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-). +5827,Methacetin is a member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. It is a member of acetamides and an aromatic ether. It derives from a p-anisidine and a paracetamol. +443849,5-aminopentanal is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal. +71297618,"Alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by an alpha-D-mannopyranosyl-group at position 6, an alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino sugar, an amino heptasaccharide, an acetamide and a high-mannose oligosaccharide." +22311,Limonene is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has a role as a human metabolite. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane. +70679262,N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +53359464,"(-)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols." +5460090,1-piperideine-6-carboxylate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 1-piperideine-6-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-6-carboxylic acid. +53477631,"L-homocysteinate is an L-alpha-amino acid anion that is the conjugate base of L-homocysteine, obtained by deprotonation of the carboxy group. It is a L-alpha-amino acid anion and a homocysteinate. It is a conjugate base of a L-homocysteine." +5770,"Reserpine is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has a role as an antihypertensive agent, a first generation antipsychotic, an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a plant metabolite. It is an alkaloid ester, a methyl ester and a yohimban alkaloid. It derives from a reserpic acid." +145712509,Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is methylated. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. +9084,Malonate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has a role as a human metabolite and a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a malonate(1-). +122198261,"Yanuthone F is a class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a primary alcohol and a secondary alcohol. It derives from a 7-deacetoxyyanuthone A." +2342,"Benzquinamide is a monocarboxylic acid amide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent." +72193791,"Triacontanoyl-CoA(4-) is a saturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of triacontanoyl-CoA (melissoyl-CoA); major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a triacontanoyl-CoA." +70697725,"Brasilicardin A is a diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. It has a role as an antimicrobial agent, an antineoplastic agent, an immunosuppressive agent and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a benzoate ester, a N-acetyl-D-glucosaminide, a member of phenols and a non-proteinogenic alpha-amino acid." +135563778,FADH2-C4alpha-hydroperoxide(2-) is a FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. It is a flavin adenine dinucleotide and a hydroperoxide. It derives from a FADH2(2-). +136273282,"Poly[d(TCC)].poly[d(GGA)] is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of one thymidine residue and and two deoxycytidine residues, with in a complementary strand a repeating sequence of two deoxyguanosine residues and one deoxyadenosine residue, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TCC)] and a poly[d(GGA)]." +65217,Rhodamine 123 is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 123(1+). +134160313,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue." +135957091,L-cysteinyl sulfurated eukaryotic molybdenum cofactor(2-) is moCo in eukaryotic sulfite oxidase. It is a molybdopterin cofactor and a Mo-molybdopterin cofactor. It derives from a sulfurated eukaryotic molybdenum cofactor(2-). +132282494,Oscr#36-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. It derives from an oscr#36. It is a conjugate acid of an oscr#36-CoA(4-). +70678718,"Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-D-GalNAc is a seven-membered branched galactosamine oligosaccharide that consists of a branched tetrasaccharide unit alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc, attached by a glycosidic linkage to position 6 of the GalNAc residue of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc. It has a role as an epitope. It is a galactosamine oligosaccharide and a glucosamine oligosaccharide." +91666320,"Caryoptin is a diterpenoid isolated from Caryopteris divaricata. It has a role as a plant metabolite. It is a furofuran, a diterpenoid, an acetate ester, a spiro-epoxide and a cyclic acetal." +3619,"Hydroxy-2-naphthalenyl-methyl phosphonic acid trisacetoxymethylester is an organic phosphonate that is the trisacetoxymethylester derivative of naphthalene substituted hydroxymethylphosphonic acid. It has been found to inhibit insulin receptor tyrosine kinase activity and insulin stimulated glucose oxidation. It has a role as a tyrosine kinase inhibitor. It is an organic phosphonate, a member of naphthalenes and an acetate ester. It derives from a hydroxymethylphosphonic acid." +86289804,"(2E)-17-hydroxyheptadec-2-enoic acid is an omega-hydroxy fatty acid that is (2E)-2-heptadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid." +2442,"Bromhexine is a substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It is a substituted aniline, a tertiary amino compound and an organobromine compound. It is a conjugate base of a bromhexine(1+)." +42636955,"Elaeodendroside W is a cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a hydroxy steroid, a steroid lactone and a steroid aldehyde." +31289,"Nonanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a nonanoic acid." +11594149,"Scleropyric acid is a straight-chain fatty acid that is heptadecanoic acid with a terminal double bond and a triple bond at position 12. Isolated from the twigs of Scleropyrum wallichianum, it exhibits antimycobacterial and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and an antimycobacterial drug. It is an acetylenic fatty acid, a long-chain fatty acid and a straight-chain fatty acid." +90659831,Alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo is an amino disaccharide consisting of two N-formyl-alpha-D-perosamine residues linked (1->3); forms the minimal structure for the M epitope of Brucella spp. It has a role as an epitope. +91826548,Adenosylhopane is a bacterial hopanoid obtained by addition of an adenosyl group across the double bond of hopene. It has a role as a bacterial metabolite. It is a hopanoid and a member of adenosines. +4101,"Hexamethylenetetramine is a polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms. It has a role as an antibacterial drug. It is a polycyclic cage, a polyazaalkane and a tetramine." +520957,"Alpha-longipinene is a bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10. It is a bridged compound, a polycyclic olefin and a sesquiterpene." +87531,"4-chloro-3-methylcatechol is a chlorocatechol that is catechol which is substituted by a methyl group at position 3 and a chlorine at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 3-methylcatechol." +50962125,"N-pyrazin-2-yl-N(2)-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}glycinamide is a member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is a member of pyrazines, a secondary carboxamide, a glycine derivative, a member of pyrazoles and a secondary amino compound." +5460352,5-dehydro-D-gluconic acid is a ketoaldonic acid and a hexonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 5-dehydro-D-gluconate. It is an enantiomer of a 5-dehydro-L-gluconic acid. +14211540,"Atenolol-desisopropyl is a member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of ethanolamines, a propanolamine, a monocarboxylic acid amide and a primary amino compound." +24997615,Canagliflozin hydrate is a hydrate that is the hemihydrate form of canagliflozin. Used for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a canagliflozin. +21115541,Aldehydo-D-ribose 5-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-ribose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an aldehydo-D-ribose 5-phosphate. +71471202,"Beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr is an oligosaccharide sulfate formed by sulfating propyl N-acetyl-beta-D-glucosaminyl-(1->4)-2-O-acetyl-alpha-D-glucoside at O-6 of the reducing-end residue. It is an amino disaccharide, an oligosaccharide sulfate and a glycoside. It is a conjugate acid of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-)." +36811,"Dobutamine is a catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a secondary amine and a catecholamine." +11393842,"(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol is a neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a neolignan, a triol, an oxacycle and a member of guaiacols." +52921622,"Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine(2-) is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine." +6097,"3-hydroxyindolin-2-one is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is a member of oxindoles and a member of hydroxyindoles." +5460257,N-carbamoyl-L-aspartate(2-) is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-carbamoyl-L-aspartic acid. +10202829,"N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of morpholines, a monomethoxybenzene, an aminoquinoline, an aminopyrimidine, a tertiary amino compound and a secondary amino compound." +56992651,Alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->4)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. +45266768,"Cis-3,4-didehydroadipoyl-CoA semialdehyde(4-) is tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA semialdehyde." +134692036,"Orthosulfamuron is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 3-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a tertiary carboxamide, a sulfuric amide, a N-sulfonylurea and an aromatic ether." +5368008,"Butocarboxim is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and an acaricide. It derives from a 3-(methylsulfanyl)butan-2-one oxime." +19395,"Sulfotep is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a dithiodiphosphoric acid." +135398708,"2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine is a pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position. It is an aminopyrimidine, a formamidopyrimidine and a hydroxypyrimidine." +118553,"NP-101A is a member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is a member of benzamides and a member of acetamides." +135398505,"Meso-tetrakis(N-methyl-4-pyridyl)porphine(4+) is an organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions. It has a role as a photosensitizing agent, an angiogenesis inhibitor, an antineoplastic agent and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a hydride of a porphyrin." +7547,"Triclocarban is a member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has a role as a disinfectant, an antiseptic drug, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas. It derives from a 1,3-diphenylurea." +16067346,Carbonarone A is a monocarboxylic acid amide that is 4H-pyran-3-carboxamide substituted by an oxo group at position 4 and a benzyl group at position 6. It has been isolated from Aspergillus niger and Aspergillus carbonarius. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a monocarboxylic acid amide and a member of 4-pyranones. +5462146,"2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has a role as a human metabolite. It is an amino dicarboxylic acid, an oxo dicarboxylic acid, a muconic semialdehyde and a non-proteinogenic alpha-amino acid. It derives from a butenedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-)." +126843466,"16-epiestriol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 3-O-(beta-D-glucuronide)." +6560210,"Biotinate is conjugate base of biotin arising from deprotonation of the carboxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a biotin." +135398558,(6S)-5-formyltetrahydrofolate(2-) is a dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-formyltetrahydrofolic acid. +75579760,"2-benzyl-4-oxidomethylene-5-oxazolone(1-) is an organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group. It is a conjugate base of a 2-benzyl-4-hydroxymethylene-5-oxazolone." +101997919,"Gibberellin A98 is a C20-gibberellin that is tha lactone form of gibberellin A15 carrying two additional hydroxy substituents at positions 3 and 7. It has a role as a plant metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid, a lactone, a dihydroxy monocarboxylic acid and an olefinic compound. It derives from a gibberellin A15 (lactone form)." +70678935,"Alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a branched tridecasaccharide in which two alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man pentasaccharide units are linked (1->3) and (1->6) to the mannoose residue of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide chain. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide." +44593669,"Hyponine D is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid." +45480607,"2-Me-alpha-D-Fucp4NAc-(1->4)-beta-D-GlcpA is an amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position. It derives from a beta-D-glucuronic acid." +6410,Tert-butyl hydroperoxide is an alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. It has a role as an antibacterial agent and an oxidising agent. +53477636,"4-hydroxy-L-prolinate is the L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6. It has a role as a human metabolite. It is a L-alpha-amino acid anion and a 4-hydroxyprolinate. It is a conjugate base of a 4-hydroxy-L-proline." +177901,"4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl is a member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is a member of monochlorobenzenes, a tetrachlorobenzene and a member of hydroxybiphenyls." +441161,2'-hydroxybiphenyl-2-sulfinic acid is an organosulfinic acid that is benzenesulfinic acid in which the hydrogen at position 2 has been replaced by a 2-hydroxyphenyl group. It is a member of hydroxybiphenyls and an organosulfinic acid. It is a conjugate acid of a 2'-hydroxybiphenyl-2-sulfinate. +71581187,"(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-)." +3305,"Etidronic acid is a 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has a role as a bone density conservation agent, a chelator and an antineoplastic agent. It is a conjugate acid of an etidronic acid(2-)." +3559,"Haloperidol is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ketone, a tertiary alcohol and a member of monochlorobenzenes." +107273,3-hydroxybutanenitrile is a hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group. +161243,Chelirubine is a benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine. +9546797,"1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both the acyl groups specified is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +71297386,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6. It has a role as a carbohydrate allergen. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide." +11365616,"Guangsangon K is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a member of dihydroflavonols, a polyphenol, an aromatic ketone and a secondary alpha-hydroxy ketone." +70698047,"Asperparaline A is an alkaloid isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is an alkaloid, an azaspiro compound and a dicarboximide." +54287559,"S-adenosyl-L-cysteine is an L-cysteine derivative in which the thiol hydrogen of L-cysteine is replaced by an adenosyl group. It is a member of adenosines, an organic sulfide and a L-cysteine derivative." +21594298,"5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid." +86583482,"(5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid." +9548602,N-phosphocreatine is a phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group. It has a role as a human metabolite and a mouse metabolite. It is a phosphoamino acid and a phosphagen. It derives from a creatine. It is a conjugate acid of a N-phosphocreatinate(2-). +86289127,"1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate." +105021,"Beta-D-fructofuranose 2,6-bisphosphate is a D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has a role as a human metabolite and a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2,6-bisphosphate(4-)." +124079411,Ergothioneine(1+) is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ergothioneine. +16160723,"Tyrocidine B is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic." +50994222,"Cornusalterin B is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone, an ether and a 3-oxo-5alpha-steroid." +129626611,"Crosatoside B is a glycosylglucose derivative that is alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 2-(4-hydroxyphenyl)ethyl group. It has a role as a mouse metabolite and a rat metabolite. It is a glycoside, a member of phenols and a glycosylglucose derivative. It derives from a 2-(4-hydroxyphenyl)ethanol." +5323535,"(-)-(7''R,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol and a dimethoxybenzene." +86289639,S. flexneri serotype 6 O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-beta-D-GalpA-(1->3)-beta-D-GalpNAc-(1->] tetrasaccharide repeat modified by the addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 30% to O-4). The structure provided is representative of that in Shigella flexneri serotype 6 and shows the most common repeating unit. It has a role as an antigen. +25022378,"Edoxaban tosylate hydrate is a hydrate that is the monohydrate of the tosylate salt of edoxaban. Used for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It contains an edoxaban tosylate." +6426849,"2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is an ether, an aromatic amide and an organosulfonic acid." +70789032,Ins-1-P-Cer(d18:0/20:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-). It derives from a N-eicosanoylsphinganine. +126456455,1-aci-nitro-2-(4-hydroxyphenyl)ethane is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of p-(2-nitroethyl)phenol. It is an aci-nitro compound and a member of phenols. +933008,(-)-vincadifformine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (-)-vincadifformine. It is an enantiomer of a (+)-vincadifformine(1+). +6444290,"Asprellic acid A is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid and a trans-4-coumaric acid." +15109028,"Alpha-D-Kdo-5P-OAll is the 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid." +8612,"Chloroprocaine is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It is a benzoate ester and a member of monochlorobenzenes. It derives from a 2-diethylaminoethanol and a 4-amino-2-chlorobenzoic acid." +131953078,"N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-13-phenyltridecan-2-yl]hexacosanamide is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose." +5460097,"2,3-dihydrogossypetin is a member of the class of dihydroflavonols that is the 2,3-dihydro derivative of gossypetin. It is a hexahydroxyflavanone, a member of 3'-hydroxyflavanones, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a gossypetin." +15942888,"(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has a role as a human metabolite. It is a conjugate acid of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)." +86289564,2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA. +25246409,(Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate and a glutathione conjugate. It is a conjugate acid of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-). +70678825,"Alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +46878388,Dolichyl beta-D-glucosyl phosphate(1-) is conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl beta-D-glucosyl phosphate. +6436082,"9-cis-retinal is a retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration." +5315394,"Yinyanghuo B is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3' and a prenyl group at position 5'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a trihydroxyflavone and a secondary alcohol." +7594,"1,3-diphenylguanidine is guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry. It has a role as an allergen." +442352,"Diffutin is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan." +78386,4-(2-thienyl)butyric acid is a monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has a role as a hapten. It is a member of thiophenes and a monocarboxylic acid. It derives from a butyric acid. +135513034,"Allanxanthone C is a member of the class of xanthones that is 3,6,8-trihydroxy-1H-xanthene-2,9-dione substituted by geminal prenyl groups at position 1 and a single prenyl group at position 7. It is isolated from the stem barks of Allanblackia monticola and exhibits antiplasmodial activity. It also shows weak cytotoxicity against human melanoma cells. It has a role as a metabolite, an antiplasmodial drug and an antineoplastic agent. It is a member of xanthones and a polyphenol." +3014095,4-fluorobenzoate is a fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-fluorobenzoic acid. +122391291,"(9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate." +25201878,"Quercetin 3,3'-bissulfate(3-) is a flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3'-bissulfate." +44237573,"Egonolbutanoate is a butanoate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a fatty acid ester and a butyrate ester. It derives from an egonol. It derives from a hydride of a 1-benzofuran." +65651,"Fluazuron is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,6-difluorobenzoyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl group. It is used to control ticks in cattle. It has a role as a mite growth regulator and an acaricide. It is an organofluorine acaricide, an organochlorine acaricide, a member of monochlorobenzenes, a N-acylurea, a chloropyridine, an aromatic ether and a member of phenylureas." +58636974,"Triptriolide is an abietane diterpenoid with formula C20H26O7, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an anti-inflammatory agent. It is a gamma-lactone, a triol, an epoxide and an abietane diterpenoid." +90657736,13(S)-HOTrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 13S-HOTrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13(S)-HOTrE. +86583500,"5'-AGGCAAUAAAACACGACCWUAAUG-3' RNA fragment is an RNA fragment comprised of four guanosine, eleven adenosine, two uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-G-G-C-A-A-U-A-A-A-A-C-A-C-G-A-C-C-W-U-A-A-U-G." +54675848,"(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that is the conjugate base of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid It is a conjugate base of a (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid." +439195,L-arabinopyranose is the six-membered ring form of L-arabinose. It has a role as an Escherichia coli metabolite and a mouse metabolite. +104956,"SKF-96365. free base is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has a role as a TRP channel blocker. It is a member of imidazoles, a monomethoxybenzene and an ether. It is a conjugate base of a SKF-96365 free base(1+)." +46173565,Anthraniloyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an anthraniloyl-CoA. +14586819,"Isotabtoxin is a dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-delta-lactam) with the amino group of L-threonine. It is a L-threonine derivative, a member of piperidones, a delta-lactam, a tertiary alcohol, a primary amino compound, a secondary alcohol and a dipeptide. It derives from a tabtoxinine-delta-lactam." +86289097,"Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) is the organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine." +67505836,"Ledipasvir is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a carbamate ester, a L-valine derivative, a bridged compound, a carboxamide, a benzimidazole, a member of fluorenes, an organofluorine compound, a member of imidazoles, a N-acylpyrrolidine and an azaspiro compound." +107795,Miserotoxin is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It derives from a beta-D-glucose. +9731,"4-fluoroaniline is a primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators. It is a primary arylamine and a fluoroaniline." +11544329,Propionyl adenylate is a member of the class of adenosines that is adenosine with the hydrogen on the 5'-hydroxy group replaced with a propanoyl group. It derives from an adenosine. +5460943,L-histidinium(1+) is the L-enantiomer of histidinium(1+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinium(2+). It is a conjugate acid of a L-histidine. It is an enantiomer of a D-histidinium(1+). +101603116,"Gibberellin A45 is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +91846396,?-D-Manp-(1->5)-?-D-Araf-(1->2)-D-Araf is a trisaccharide consisting of a D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->5) and (1->2) glycosidic bonds. The stereochemistry of the anomeric centres of the three residues is not stated. It is a partially-defined glycan and a trisaccharide. +22173968,Docosanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of docosanedioic acid; major species at pH 7.3. It is a conjugate base of a docosanedioic acid. +46224601,Colistimethate B(5-) is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is a conjugate base of a colistimethate B. +838,Adrenaline is a catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen. It has a role as a human metabolite. +6455477,"Isorhamnetin 7-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-D-glucose and an isorhamnetin." +5665,Vigabatrin is a gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase It has a role as an anticonvulsant and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. +136181836,Benzylpenicillenate is the conjugate base of benzylpenicillenic acid. It has a role as an allergen. It is a conjugate base of a benzylpenicillenic acid. +132282060,"Linalool 3,6-oxide primeveroside is a disaccharide derivative obtained by formal condensation of the hydroxy group of linalool 3,6-oxide with the anomeric centre of beta-D-xylosyl-(1->6)-beta-D-glucose It has a role as a Camellia sinensis metabolite. It is a disaccharide derivative, a glycoside and a member of oxolanes." +8885,Octyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from an octan-1-ol. It is a conjugate acid of a n-octyl sulfate. +138756155,"(2E,4E,6R,8Z)-6-hydroxytetradeca-2,4,8-trienoic acid is a hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position. It is a long-chain fatty acid, a hydroxy polyunsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a straight-chain fatty acid." +71581231,"(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-)." +56629677,Beta-D-Galp3S-(1->3-)-beta-D-GlcpNAc is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-beta-D-glucosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate. +25755601,"5(S),8(R)-DiHODE(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3. It is a monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 5(S),8(R)-DiHODE." +54675782,4-amino-4-de(dimethylamino)anhydrotetracycline is a member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion. +86289754,"Icas#19 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,11R)-11-hydroxydodec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#19 and a (2E,11R)-11-hydroxydodec-2-enoic acid." +1256,"Perillic acid is an alpha,beta-unsaturated monocarboxylic acid and a cyclohexenecarboxylic acid. It has a role as an antineoplastic agent, a human metabolite and a mouse metabolite. It is a conjugate acid of a perillate." +11778601,"2',4'-dihydroxy-3'-methyl-6'-methoxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a methyl group at position 3', hydroxy groups at positions 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone." +5236,Fluoroacetate is a haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. It derives from an acetate. It is a conjugate base of a fluoroacetic acid. +5270,9-(tetrahydrofuryl)adenine is a nucleoside analogue that is adenine in which the nitrogen at position 9 has been substituted by a tetrahydrofuran-2-yl group. It is an adenylate cyclase inhibitor. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor. It is a nucleoside analogue and a member of oxolanes. It derives from an adenine. +66582309,(R)-miconazole nitrate is an organic nitrate salt prepared from equimolar amounts of (R)-miconazole and nitric acid. It contains a (R)-miconazole. It is an enantiomer of a (S)-miconazole nitrate. +5281759,"3-O-beta-D-glucosyl-trans-caffeic acid is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has a role as a plant metabolite. It is a hydroxycinnamic acid, a monosaccharide derivative and a beta-D-glucoside. It derives from a trans-caffeic acid." +90657203,"N,N-dihydroxy-L-dihomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxydihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-dihomomethionine." +20057357,Beta-D-glucosyl-N-[(15Z)-tetracosenoyl]sphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid. +17755065,"4-hydroxy-5-methyl-2-methylenefuran-3-one is a member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It is a member of furans, an enol, a cyclic ketone and an enone. It is a tautomer of a 2-methyl-5-methylenefuran-3,4-dione." +121232721,Beta-D-glucosyl-(1<->1')-N-pentacosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid. +68982,"Carbonotrithioic acid is a chalcocarbonic acid, a thiocarbonyl compound and a one-carbon compound. It is a conjugate acid of a hydrogen trithiocarbonate." +3376636,Benzyl 2-methyl-3-hydroxybutanoate is a fatty acid ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-hydroxy-2-methylbutanoic acid. It is a benzyl ester and a fatty acid ester. It derives from a 3-hydroxy-2-methylbutanoic acid. +126456510,"9-[(9Z)-octadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-octadecenoyloxy]octadecanoic acid." +16654980,"BKM120 is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, an aminopyrimidine, an aminopyridine and an organofluorine compound." +131801211,Alpha-D-GlcpA-(1->6)-alpha-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-6 an alpha-D-glucosyluronic acid residue. It is a disaccharide derivative and a glycoside. +11154555,"Cariprazine is an N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. It has a role as a dopamine agonist, a second generation antipsychotic and a serotonergic antagonist. It is a member of ureas, a N-alkylpiperazine, a N-arylpiperazine and a dichlorobenzene. It is a conjugate base of a cariprazine(1+)." +15991574,(3S)-3-hydroxy-L-asparagine is a non-proteinogenic L-alpha-amino acid that is the (3S)-hydroxy-derivative of L-asparagine. It is a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (3S)-3-hydroxy-L-asparagine zwitterion. +10694005,"Phomacin A is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a macrolide antibiotic, an organic heterotricyclic compound and a cytochalasin." +10446,"Neophytadiene is a diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has a role as an anti-inflammatory agent, an antimicrobial agent, a plant metabolite and an algal metabolite. It is an alkene and a diterpene." +45266807,"Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc is a tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +19743055,"(E)-hexadec-2-enoate is a straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of an (E)-hexadec-2-enoic acid." +20056510,"(S)-codamine is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted by 3,4-dimethoxybenzyl, methyl, and methoxy groups at positions 1, 2, and 6, respectively (the 1S enantiomer). It is a benzyltetrahydroisoquinoline, a member of phenols, a tertiary amino compound, an aromatic ether and a benzylisoquinoline alkaloid. It is a conjugate base of a (S)-codamine(1+)." +3082032,Formyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has a role as an Escherichia coli metabolite. It derives from a formic acid. It is a conjugate acid of a formyl-CoA(4-). +132282529,"(7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate." +135428690,"2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one is a dihydropterin that is 2-amino-6-hydroxymethyl-7,8-dihydropteridin-4-one with two methyl substituents at position 7. It has a role as a metabolite. It derives from a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one." +61482,Copper(II) chloride dihydrate is a hydrate that is the dihydrate form of copper(II) chloride. It occurs naturally as the mineral eriochalcite. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a hydrate and a halide mineral. It contains a copper(II) chloride. +5460420,2-methylcitrate(3-) is a tricarboxylic acid trianion that is the conjugate base of 2-methylcitric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-methylcitric acid. +92153,Acetoacetyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a butyryl-CoA and an acetoacetic acid. It is a conjugate acid of an acetoacetyl-CoA(4-). +5471851,"Poricoic acid A is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a tricyclic triterpenoid, a dicarboxylic acid and a secondary alcohol." +68617,"Sertraline is a member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a member of tetralins, a secondary amino compound and a dichlorobenzene. It is a conjugate base of a sertraline(1+). It derives from a hydride of a tetralin." +101677547,"12-epi-fischerindole U is a tetracyclic indole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a fischerindole alkaloid." +348252,4-nitrosobenzenesulfonamide is a sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4. It has a role as a hapten and an allergen. It is a nitroso compound and a sulfonamide. +13962962,"Hydrangenol 8-O-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols, a monosaccharide derivative and a beta-D-glucoside. It derives from a hydrangenol." +168167,"N(4)-acetylsulfadimethoxine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethoxy-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines." +15558347,"3,6-diamino-10-methylacridinium chloride.HCl is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride." +5352005,"5-hydroxy-3,3',4',7-tetramethoxyflavone is a monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. It has a role as a plant metabolite. It is a tetramethoxyflavone, a member of 3'-methoxyflavones and a monohydroxyflavone. It is a conjugate acid of a 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-)." +25203167,(4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine: major species at pH 7.3. +32518,"2,6-dimethyl-4-tridecylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound." +3324,"Famciclovir is 2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has a role as a prodrug and an antiviral drug. It is a member of 2-aminopurines and an acetate ester." +58177709,"1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-sn-glycero-3-phosphoethanolamine. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine." +5318532,D-threo-isocitric acid is the D-threo-diastereomer of isocitric acid. It is a conjugate acid of a D-threo-isocitrate(3-). It is an enantiomer of a L-threo-isocitric acid. +25166913,"Glasdegib is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a (2R,4S)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It is used in combination with low-dose cytarabine, for the treatment of newly-diagnosed acute myeloid leukemia (AML) in adult patients (aged >= 75 years), or who have medical conditions that prevent the use of standard chemotherapy. It has a role as a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of piperidines, a member of phenylureas and a nitrile." +42607483,1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1-acyl substituent is specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). +71581058,"3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of a 3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol." +53477634,"N-purin-6-oylglycine is a purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines, a monocarboxylic acid amide and a N-acylglycine. It derives from a glycine." +237332,"5-hydroxymethylfurfural is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol." +6853,Fluorene is an ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives It is an ortho-fused polycyclic arene and an ortho-fused tricyclic hydrocarbon. +441130,"Meropenem is a carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has a role as an antibacterial drug, an antibacterial agent and a drug allergen. It is a carbapenemcarboxylic acid, a pyrrolidinecarboxamide, an alpha,beta-unsaturated monocarboxylic acid and an organic sulfide." +72193646,"Malvidin 3-O-(6-O-acetyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin." +19048121,"6-iminohexane-1,2,3,4,5-pentol is a pentol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aldimine and a pentol." +50901145,"Ipomotaoside D is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid." +198253,D-thioproline is an optically active version of thioproline having D-configuration. It has a role as an antioxidant. It is a thioproline and a D-alpha-amino acid. +51040901,"3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]maslinic acid is a triterpenoid saponin that is maslinic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from a maslinic acid." +6212,"Chloroform is a one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has a role as an inhalation anaesthetic, a non-polar solvent, a carcinogenic agent, a central nervous system drug and a refrigerant. It is a one-carbon compound and a member of chloromethanes." +67537,Ortho-iodosylbenzoic acid is a benzoic acid compound having an iodosyl substituent at the ortho-position. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-3-oxobenziodoxole. +72551482,"(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA." +94312,Dihydrouridine is the uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring. It has a role as a biomarker. +27866,"Rose oxide is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (-)-cis- and (-)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics. It has a role as a plant metabolite. It is a monoterpenoid, a member of oxanes and an olefinic compound." +21603496,"9beta-9,19-cyclolanost-24-ene-3beta,28-diol is a pentacyclic triterpenod that is 9beta,19-cyclolanost-24-ene which is substituted by hydroxy groups at the 3beta and 28 positions. It is a pentacyclic triterpenoid, a member of phytosterols and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a hydride of a lanostane." +70697897,Macabarterin is a ellagitannin isolated from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an ellagitannin and a gallate ester. +11485656,"Linifanib is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a p-(3-amino-1H-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is an aromatic amine, a member of indazoles and a member of phenylureas." +122198212,"1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:3 zwitterion in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine." +21778201,Koshikamide A2 is a polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. +10223,"Delta-cadinene is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is a cadinene and a member of hexahydronaphthalenes." +24779275,1-tetradecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-30:0 in which the alkyl and acyl groups at position 1 and 2 are tetradecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:0. It derives from a hexadecanoic acid. +91850582,Beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-alpha-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by beta-lactose. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose. +6439243,4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide is an organic iodide salt and a pyridinium salt. It has a role as a fluorochrome. It contains a 4-(4-dihexadecylaminostyryl)-N-methylpyridium. +10700,Thiophene-2-carboxylic acid is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate. +3000579,"Sulfathiourea is a substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has a role as an antibacterial drug and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide antibiotic, a member of thioureas and a substituted aniline. It derives from a sulfanilamide." +5281363,"4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate is a phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively." +91857312,"Alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-GlcpNAc is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages." +21947035,"2-hydroxyoctanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 2-hydroxyoctanoic acid." +44254337,"Mollicellin L is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a hydroxy group at position 3, a methoxy group at position 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an enone, an organic heterotricyclic compound, a member of phenols, an aromatic ether and an aromatic ketone." +46878464,"(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-) is dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate." +11614663,"Procyanidin B4 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4." +9548584,Homocitrate(3-) is tricarboxylate anion of homocitric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homocitrate(2-). +77050682,"CCT251545 is a chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has a role as a Wnt signalling inhibitor, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a chloropyridine, a member of pyrazoles and an azaspiro compound." +121596195,"Alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate." +86583384,"2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-) is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose." +73416263,"(S)-warfarin sodium is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin sodium." +5318088,"Ampelopsin B is a heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and a lipoxygenase inhibitor. It is a polyphenol, a stilbenoid and an organic heterotetracyclic compound. It derives from a resveratrol." +16126804,"Azadirachtin B is a member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has a role as a plant metabolite. It is an azadirachtin and a methyl ester." +26548,(4-hydroxyphenyl)acetonitrile is a hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has a role as a plant metabolite. +136168433,5'-deoxyinosine is a 5'-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond. It has a role as a bacterial metabolite. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine. +5280619,"4,21-dehydrogeissoschizine is an indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position. It derives from a geissoschizine." +157586,"2,6-dichloro-4'-biphenylol is a member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. It has a role as a metabolite. It is a member of hydroxybiphenyls and a dichlorobenzene. It derives from a biphenyl-4-ol." +86289632,S. flexneri serotype 1b O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of acetyl groups to O-2 of 80% of the Rha(I) residues and to either O-3 or O-4 of many of the Rha(III) residues (70% to O-3; 15% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1b and shows the most common repeating unit. It has a role as an antigen. +6992868,Ile-Gly zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of an Ile-Gly. +126843485,"Hyocholic acid 6-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholate 6-O-(beta-D-glucuronide)(2-)." +72204812,"(18R)-resolvin E3 is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18R) stereoisomer). It has a role as an anti-inflammatory agent. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid." +1084,"Thiosulfate(2-) is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-)." +53356769,DTDP-4-dehydro-beta-L-rhamnose(2-) is the nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group. Intermediate in dTDP-rhamnose biosynthesis. It is a conjugate base of a dTDP-4-dehydro-beta-L-rhamnose. +25245622,XTP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of XTP; major species present at pH 7.3. It is a conjugate base of a XTP(3-). +5311356,"Pholcodine is a morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid." +53239780,Alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. +24796777,"(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z,6Z)-dodeca-3,6-dien-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate." +22253297,2-methylbutyrate is a short-chain fatty acid anion and a branched-chain saturated fatty acid anion. It is a conjugate base of a 2-methylbutyric acid. +60021,"1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. It is a quinolone, an amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a N-arylpiperazine and a quinolone antibiotic." +86289932,Hercynylselenocysteine zwitterion is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine. +5329103,"SU11652 is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organochlorine compound, a tertiary amino compound and an olefinic compound. It derives from a 3-methyleneoxindole." +6300471,"Alpha-(4-methoxyphenyl)-6-methyl-2-pyridineacrylic acid is a monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has a role as a metabolite. It is a monocarboxylic acid, a monomethoxybenzene and a member of pyridines. It derives from an acrylic acid." +9788,Difluoroacetic acid is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate. +71464582,3-alpha-D-glucuronosyl-2-palmitoyl-1-[(10R)-10-methyloctadecanoyl]-sn-glycerol is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are (10R)-10-methyloctadecanoyl and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen. +135499974,"Pyochelin II is a pyochelin that has S-stereochemistry at the thioaminal centre; the diastereoisomer with R-stereochemistry at this centre is pyochelin I. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin I (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens." +16760302,"Monosodium aurothiomalate is an organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion. It is a gold coordination entity and an organic sodium salt." +25202889,"Colupulone(1-) is a beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a colupulone." +91858235,Alpha-D-Glcp-(1->2)-L-Fucp is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an L-fucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a L-fucopyranose and an alpha-D-glucose. +25053150,"Cladoniamide G is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a lactam, an organochlorine compound, a tertiary alcohol, a cladoniamide and a secondary carboxamide." +53319974,"Zhankuic acid A methyl ester is an ergostanoid that is the methyl ester of zhankuic acid A. It has been isolated from the fruiting bodies of Taiwanofungus camphoratus. It has a role as a plant metabolite. It is an ergostanoid, a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid and a steroid ester. It derives from a zhankuic acid A." +1148,"Tryptophan is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion." +95708,"Acronycidine is a quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has a role as a plant metabolite. It is a quinoline alkaloid, an aromatic ether and a furoquinoline." +91861954,Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc6S is a Delta(4)-beta-D-Glcp-(1->3)-D-GalpNAc6S in which the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. +126456501,"13(S)-HETE(1-) is a 13-HETE anion that is the conjugate base of 13(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13(S)-HETE." +6927279,N-benzoyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anionresulting from the deprotonation of the carboxy group of N-benzoyl-L-phenylalanine. The major species at pH 7.3. It is a conjugate base of a N-benzoyl-L-phenylalanine. +14556929,"Phytyl diphosphate is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. It derives from a phytol. It is a conjugate acid of a phytyl diphosphate(3-)." +65055,Benethamine is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group. +10176114,Methylselenenic acid is an organoselenium compound comprising a methyl and hydroxy group covalently bound to a selenium atom. It has a role as a metabolite and an antioxidant. It is an organoselenium compound and a one-carbon compound. +70678658,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)." +86289210,"1-stearoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and an octadecanoic acid." +25164068,"ATTO 590 meta-isomer(1+) is the meta-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, an organic heteropentacyclic compound, a xanthene dye and an organic cation." +70680293,"Feruloylacetate(1-) is a 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." +11657934,"Lissoclibadin 2 is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a tertiary amino compound." +93176,L-thioproline is an optically active version of thioproline having L-configuration. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid and a thioproline. +71728458,"(8E,10S)-10-hydroxy-8-octadecenoate is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of an (8E,10S)-10-hydroxy-8-octadecenoic acid." +53477564,"N',N'',N'''-triacetylfusarinine C is an hydroxamate siderophore produced by several fungal species. It is an iron coordination entity and an organonitrogen compound." +8629,UDP-alpha-D-glucose is the alpha-anomer of UDP-alpha-D-glucose. It is used in nucleotide sugars metabolism. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-glucose(2-). +3073217,"Epi-cochlioquinone A is an organic heterotetracyclic that is 1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione substituted by a 2-hydroxypropan-2-yl group at position 3, hydroxy group at position 12, methyl groups at positions 6a and 12b and a 3-(acetyloxy)-4-methylhexan-2-yl moiety at position 9. Isolated from the fermentation broth of Stachybotrys bisbyi SANK 17777, it acts as an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterotetracyclic compound, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of p-quinones." +9543679,"1,2-di-palmitoleoyl-2-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid." +54708748,"Streptolydigin is a monocarboxylic acid amide that is a broad-spectrum antibiotic produced by Streptomyces lydicus. It has a role as an antimicrobial agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a bacterial metabolite. It is a monocarboxylic acid amide, an enol, a pyrrolidinone, a N-glycosyl compound, a bridged compound, a cyclic ketal, a spiro-epoxide and an organic heterobicyclic compound." +44093,"Captopril is a L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine, an alkanethiol and a L-proline derivative." +74765134,"(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3alpha-hydroxy steroid. It is a conjugate acid of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-)." +53262758,"3-hydroxy-6'-O-desmethylterphenyllin is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by a hydroxy group at position 3. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin." +42626458,4-formylzymosterol is a 3beta-sterol that is zymosterol which carries a formyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aldehyde and a 3beta-sterol. It derives from a zymosterol. +17277,Alpha-methyl-L-dopa ethyl ester is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It derives from an alpha-methyl-L-dopa. +132274111,"(+)-phytocassane C is a phytocassane that is ent-podocarp-12-ene-11-one carrying two alpha-hydroxy substituents at positions 1 and 3 as well as vinyl and beta-methyl substituents at positions 13 and 14, respectively. It is a diol and a phytocassane." +154342,"P-toluate is a toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a p-toluic acid." +44263854,Erlotinib hydrochloride is the hydrochloride salt of erlotinib. It has a role as a protein kinase inhibitor and an antineoplastic agent. It is a hydrochloride and a terminal acetylenic compound. It contains an erlotinib. +129320471,"[4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-)." +71464486,"O-arachidonoylcarnitine is an O-acylcarnitine having arachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +9873,"Perflubron is a haloalkane that is perfluorooctane in which a fluorine attached to one of the terminal carbons has been replaced by a bromine. It has a role as a radioopaque medium and a blood substitute. It is a perfluorinated compound, an organobromine compound and a haloalkane. It derives from a hydride of an octane." +25243954,"Gibberellin A110 is a C20-gibberellin that is gibberellin A12 carrying an additional hydroxy substituent at the 3beta-position It has a role as a plant metabolite. It is a C20-gibberellin, a dicarboxylic acid, a secondary alcohol and an olefinic compound. It derives from a gibberellin A12." +5283331,"2,4,6-octatrienal is a polyunsaturated fatty aldehyde that is octanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is a medium-chain fatty aldehyde, a polyunsaturated fatty aldehyde and an enal." +23657554,"CII259-273 is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has a role as an epitope." +44237163,"Phosphoethanolamine-Kdo2-lipid A is a derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a (Kdo)2-lipid A (E. coli). It is a conjugate acid of a phosphoethanolamine-Kdo2-lipid A(6-)." +86289697,Ascr#26 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (14R)-14-hydroxypentadecanoic acid. It is a conjugate acid of an ascr#26(1-). +21671525,"Hapalindole H is a tetracyclic hapalindole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole." +17802799,"22-hydroxydocosanoate is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 22-hydroxydocosanoic acid." +47275,"Sodium arsenate is an inorganic sodium salt composed from sodium cations and arsenate anions in a 3:1 ratio. It has a role as a poison, a nephrotoxin and a hepatic steatosis inducing agent. It contains an arsenate(3-)." +216468,"Indisulam is a chloroindole that is 3-chloro-1H-indole substituted by a [(4-sulfamoylphenyl)sulfonyl]nitrilo group at position 7. It is a carbonic anhydrase inhbitor and a potential anti-cancer agent currently in clinical development. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and an antineoplastic agent. It is a chloroindole, a sulfonamide and an organochlorine compound." +3723,"Iodamide is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound." +71627235,"(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA." +74426,Phenyl hydrogen sulfate is an aryl sulfate that is phenol bearing an O-sulfo substituent. It has a role as a human xenobiotic metabolite. It derives from a phenol. It is a conjugate acid of a phenyl sulfate. +21580075,"Arabidopside A is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl and cis-dinor-oxyphytodienoyl groups at positions 1 and 2, respectively, and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester." +91825737,"3beta-hydroxychola-5,22-dien-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,22-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-)." +145944425,"Alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-beta-D-GlcN-O[CH2]6SH is a linear pentasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative." +10051843,"1,2-dioctanoyl-sn-glycerol 3-diphosphate is a 1,2-diacyl-sn-glycerol 3-diphosphate in which both of the phosphatidyl acyl groups are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-diphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-)." +25200943,Kanamycin A(4+) is a quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of a kanamycin A. +137333845,"Glufosinate-P-ammonium is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has a role as an agrochemical, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and a herbicide. It contains a glufosinate-P zwitterion(1-)." +86289184,"(17Z,20Z,23Z,26Z)-dotriacontatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid." +146170836,"Isoaspulvinone E(1-) is an organic anion that is the conjugate base of isoaspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an isoaspulvinone E." +25229562,"Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino trisaccharide comprising an N -acetyl-alpha-D-galactosamine residue at the reducing end, to which are (1->3)- and (1->6)-linked two N -acetyl-alpha-D-glucosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +8949,Magnesium citrate is a magnesium salt composed of magnesium and dibasic citrate ions in a 1:1 ratio. It has a role as a laxative and a food acidity regulator. It contains a 3-carboxy-3-hydroxypentanedioate. +90658306,3beta-hydroxychol-5-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychol-5-en-24-oic acid. It is a conjugate acid of a 3beta-hydroxychol-5-en-24-oyl-CoA(4-). +136274446,"Poly(guanylic acid) is a polynucleotide comprised of guanosine units connected via 3'->5' phosphodiester linkages. It contains a GMP 3'-end residue, a GMP 5'-end residue and a guanosine 5'-monophosphate residue." +91856815,"?-D-GlcpNAc-(1->3)-?-D-Galp-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of 2-acetamido-2-deoxy-D-glucopyranose, D-galactopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides and a partially-defined glycan. It derives from a N-acetyl-D-galactosaminitol." +80668,N-hydroxyguanidine is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium. +440344,"4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid is a member of methylpyridines and a pyridone. It derives from a nicotinic acid. It is a conjugate acid of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate." +448043,"(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)." +121232634,"(-)-phaseolin is a prenylated member of the class of pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean) and in the stems of Erythrina subumbrans. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, a member of pterocarpans and a member of phenols." +135398585,"P(1),P(4)-bis(5'-guanosyl) tetraphosphate is a purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-)." +46931102,3-dehydro-2-deoxy-D-gluconate is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 3-dehydro-2-deoxy-D-gluconic acid. +122391226,"5,5,6,6-tetramethoxyhexane-1,2,3,4-tetrol is a tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is a ketal and a tetrol." +134814704,4-methyl-3-nitrocatechol(1-) is a phenolate anion resulting from the deprotonation of the hydroxy group that is ortho to the nitro group of 4-methyl-3-nitrocatechol; the major microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-nitrocatechol. +589075,"CK-666 is a member of the class of indoles that is 2-methyltryptamine in which a hydrogen attached to the primary amino group has been replaced by a 2-fluorobenzoyl group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation. It is a member of indoles, an organofluorine compound and a member of benzamides." +54583047,"Cryptocaryol D is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester." +145944439,TAN-1612(1-) is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is a conjugate base of a TAN-1612. +443189,(3R)-3-isopropenyl-6-oxoheptanoic acid is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration. It derives from a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3R)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3S)-3-isopropenyl-6-oxoheptanoic acid. +23623724,"(3S)-3,7-dimethyloct-7-en-1-yl phenylacetate is a carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has a role as a flavouring agent. It is a carboxylic ester and an olefinic compound. It derives from a phenylacetic acid." +439434,(S)-3-aminoisobutyric acid is a beta-amino acid and a 3-aminoisobutyric acid. It has a role as a human metabolite. It is a conjugate acid of a (S)-3-aminoisobutyrate. It is an enantiomer of a (R)-3-aminoisobutyric acid. It is a tautomer of a (S)-3-aminoisobutyric acid zwitterion. +86289275,"(2E,9Z,12Z)-octadecatrienoyl-CoA(4-) is an octadecatrienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA. It is a 2,3-trans-enoyl CoA(4-) and an octadecatrienoyl-CoA(4-). It is a conjugate base of a (2E,9Z,12Z)-octadecatrienoyl-CoA." +44229244,5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the endocyclic nitrogen at position 3 in the imidazole ring of 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole. +86290206,"7-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA." +44191151,"Pyriculariol is a member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol. It has a role as a fungal metabolite. It is a heptaketide, a member of benzaldehydes, a homoallylic alcohol, a member of phenols, a secondary allylic alcohol and a triol." +11986118,"N-(2-ferrocenylethyl)maleimide is a member of pyrroles, a member of ferrocenes and a member of maleimides. It derives from a maleimide. It derives from a hydride of a ferrocene." +71297976,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-Galp-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino oligosaccharide that is an pentasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->3)], and a branched beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide." +155011,"Aurantio-obtusin is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6." +86289535,"3-linalylflaviolin-2-olate is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin." +13007361,"BODIPY FL-X is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene." +45266523,(S)-3-fluorolactic acid is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position. It is a (2S)-2-hydroxy monocarboxylic acid and an organofluorine compound. It derives from a propionic acid. It is a conjugate acid of a (S)-3-fluorolactate. +6324,Ethane is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane. +447938,"1,2-dioctadecanoyl-sn-glycerol-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-)." +441339,D-glycero-D-manno-heptose 7-phosphate is d-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 7-phosphate(2-). +126456487,"15-oxo-ETE-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has a role as a human xenobiotic metabolite. It is an enone, a long-chain fatty acyl-CoA, an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 15-oxo-ETE. It is a conjugate acid of a 15-oxo-ETE-CoA(4-)." +10220511,Ammonium magnesium phosphate hexahydrate is a hydrate that is the hexahydrate form of ammonium magnesium phosphate. It is a constituent of urinary calculi. It has a role as a fertilizer. It is a hydrate and a phosphate mineral. It contains an ammonium magnesium phosphate. +164874,"Hopan-22-ol is a hopanoid that is hopane substituted by a hydroxy group at position 22. It has a role as a plant metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tertiary alcohol." +11302345,"Hyperxanthone C is a member of the class of xanthones that is 2,3,6,8-tetrahydroxyxanthone substituted by a 2-hydroxy-3-methylbut-3-enyl group at position 1. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and a secondary alcohol." +11018417,"Rotundifolioside J is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane." +70697741,"3,21-dioxoolean-18-en-28-oic acid is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid and a dioxo monocarboxylic acid. It derives from a hydride of an oleanane." +70679140,N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +25180898,"Dorsilurin J is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, and prenyl groups at positions 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an organic heterotricyclic compound, an extended flavonoid, a trihydroxyflavone and a pyranochromane." +71587824,Rolapitant hydrochloride (anhydrous) is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant(1+). +6292,"Methaqualone is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative." +122391337,"8(S),15(S)-DiHETE(1-) is a DiHETE(1-) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of an 8(S),15(S)-DiHETE." +10010747,1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine is a glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose. +10471,"Triacontanoic acid is a C30, very long straight-chain, saturated fatty acid. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a triacontanoate." +431079,Benzenamine sulfate is a sulfamic acid having a phenyl group attached to nitrogen. It derives from an aniline. It is a conjugate acid of a benzenamine sulfate(1-). +91826561,5'P-TTTTT-3'P is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by 3'- and 5'-phosphate groups. +91666395,N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-). +3423265,Sodium dodecyl sulfate is an organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate. It has a role as a detergent and a protein denaturant. It contains a dodecyl sulfate. +193508,Phe-Ser is a dipeptide that is the N-(L-phenylalanyl) derivative of L-serine. It has a role as a metabolite. It derives from a L-phenylalanine and a L-serine. +11337214,Beta-D-Galf-(1->3)-alpha-D-Manp-OMe is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose. +17412,4-nitro-m-cresol is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It derives from a m-cresol. +53477498,"14(S)-HPDHE is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14(S)-HPDHE(1-)." +517422,"Amantadine hydrochloride is a hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has a role as a dopamine agonist, a NMDA receptor antagonist and an antiviral agent. It contains an adamantan-1-aminium." +50909812,Buclizine(2+) is an ammonium ion that results from the protonation of both of the nitrogens of buclizine. It is a conjugate acid of a buclizine. +9834513,"Flonicamid is a pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a pyridinecarboxamide, a nitrile and an organofluorine compound. It derives from a nicotinamide." +46173725,"Beta-D-mannosyl decaprenyl phosphate is a polyprenyl glycosyl phosphate that is 1-O-phosphono-beta-D-mannopyranose in which one of the hydroxy groups of the phosphate is substituted by a [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy group." +4680,"Papaverine is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene." +57339290,(S)-malyl N-acetyl-alpha-D-glucosaminide(2-) is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a conjugate base of a (S)-malyl N-acetyl-alpha-D-glucosaminide. +111306,"L-prolinamide is the carboxamide derivative of L-proline. It is an amino acid amide, a pyrrolidinecarboxamide and a L-proline derivative. It is a conjugate base of a (2S)-2-carbamoylpyrrolidin-1-ium." +90659870,(R)-icosanoylcarnitine is an O-acyl-L-carnitine in which the acyl group is specified as icosanoyl. It has a role as a human metabolite. It derives from an icosanoic acid. +71627258,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl unit linked (1->6). +265237,"Withaferin A is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 27-hydroxy steroid, a primary alcohol and an epoxy steroid." +445132,6-oxouridine 5'-phosphate is a pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP. It derives from a uridine 5'-monophosphate and a barbituric acid. +90658945,"2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine is a dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has a role as an Escherichia coli metabolite. It is a dialkylglycerophosphoethanolamine, an isoprenoid and an olefinic phospholipid. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion." +70678708,"1,2-dilauroyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphoserine." +56927770,"Pacific blue succinimidyl ester is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a N-hydroxysuccinimide ester. It derives from a pacific blue." +46878379,Sedoheptulose 7-phosphate(2-) is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 7-phosphate. +16667349,UDP-alpha-D-xylose(2-) is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose. +86289622,"(8Z,11Z)-icosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z)-icosadienoyl-CoA(4-)." +6440261,Isopentenol is an enol that is 3-methylbut-1-ene in which one of the terminal hydrogens is replaced by a hydroxy group. It derives from a hydride of an isopentane. +126843488,3-oxodeoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA. +56927910,"(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-docosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-)." +73416021,(R)-orciprenaline sulfate is an alkylammonium sulfate obtained by combining (R)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline sulfate. +441345,"Flavoxate hydrochloride is the hydrochloride salt of flavoxate. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It contains a flavoxate(1+)." +441124,"Amidinoproclavaminic acid is a member of guanidines, a L-arginine derivative, a beta-lactam, a monocarboxylic acid and a secondary alcohol. It derives from a proclavaminic acid. It is a tautomer of an amidinoproclavaminic acid zwitterion." +10350317,"1,2-dioleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine and a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phosphocholine(1+)." +4632,"Oxybenzone is a hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively. It has a role as a dermatologic drug, a protective agent, an ultraviolet filter, a xenobiotic and an environmental contaminant. It is a hydroxybenzophenone and a monomethoxybenzene." +7016106,Ala-Lys is a dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine. It has a role as a marine metabolite. +14915,Chromium trioxide is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid. +3013625,Gly-Pro is a dipeptide consisting of L-proline having a glycyl residue attached to its alpha-amino group. It has a role as a metabolite. It derives from a glycine and a L-proline. It is a tautomer of a Gly-Pro zwitterion. +91855584,Alpha-D-Galp-(1->4)-L-Fucp is a disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is a glycoside and an alpha-D-galactoside. It derives from a hydride of a L-fucopyranose. +27767,"7-bromomethyl-12-methyltetraphene is a member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively. It has a role as a mutagen. It is a member of tetraphenes and an organobromine compound. It derives from a hydride of a tetraphene." +70680301,8-oxo-dAMP(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dAMP. It is a conjugate base of an 8-oxo-dAMP. +11579160,"Streptokordin is a pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a pyridone, a methyl ketone and an aromatic ketone." +46891778,1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 36:2 zwitterion. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine. +46931149,"Ditrans,polycis-tetradecaprenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of ditrans,polycis-tetradecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tetradecaprenyl diphosphate." +91850353,"Beta-D-Galp-(1->3)-[alpha-D-Manp-(1->2)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-mannopyranosyl and beta-D-galactopyranosyl derivatives, respectively." +16755641,Quinolinate(1-) is a carboxypyridinecarboxylate that is the conjugate base of quinolinic acid. It has a role as a human metabolite and a mouse metabolite. It is a carboxypyridinecarboxylate and a quinolinate. It is a conjugate base of a quinolinic acid. It is a conjugate acid of a quinolinate(2-). +5280679,"(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid is a 4-oxo derivative of but-1-ene-1,2,4-tricarboxylic acid with (E)-stereochemistry about the C=C bond. It derives from a but-1-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of a (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate." +54717729,"2-hydroxy-6-oxo-nona-2,4-dienoate is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4-dienoic acid." +151075,"Nepafenac is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic." +46878483,L-tagatofuranose 6-phosphate(2-) is an organophosphate oxoanion that is the dianion of L-tagatofuranose 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a bacterial metabolite. It is a conjugate base of a L-tagatofuranose 6-phosphate. +23615482,Vanillylmandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has a role as a human metabolite. It derives from a mandelate. It is a conjugate base of a vanillylmandelic acid. +32241,"2,6-diisopropylnaphthalene is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as a plant growth retardant and an agrochemical." +44472450,"Alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone is a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is a carbohydrate lactone and a disaccharide derivative. It derives from an alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone." +107904,"Dityrosine is a biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. It has a role as a biomarker. It is a member of biphenyls, a tyrosine derivative and a non-proteinogenic alpha-amino acid." +92136158,Tricosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tricosanoic acid. It derives from a tricosanoic acid. It is a conjugate acid of a tricosanoyl-CoA(4-). +2265,"Azathioprine is a thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has a role as an antineoplastic agent, an antimetabolite, an immunosuppressive agent, a prodrug, a carcinogenic agent, a DNA synthesis inhibitor and a hepatotoxic agent. It is a thiopurine, a C-nitro compound, a member of imidazoles and an aryl sulfide." +44123551,"Fusidate is a steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a fusidic acid." +21310926,"MMP9 inhibitor I is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a tertiary amino compound, a sulfonamide and an aromatic ether." +117765,"2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid is a tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 ℃. It is a dicarboxylic acid, a tricarboxylic acid amide and an ADA. It derives from a nitrilotriacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-)." +25087153,"Tin-115 atom is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2." +122198228,"Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit." +52952633,"Pescaprein XXIX is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a hexanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a hexanoic acid." +11082,"6-aminopenicillanic acid is a penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has a role as an allergen. It derives from a penicillanic acid. It is a conjugate base of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid zwitterion." +24424,Zinc sulfate is a metal sulfate compound having zinc(2+) as the counterion. It has a role as a fertilizer. It is a metal sulfate and a zinc molecular entity. It contains a zinc(2+). +97538,"S-(4-nitrobenzyl)glutathione is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is a C-nitro compound, an organic sulfide and a S-substituted glutathione." +68037,"6-azauracil is a 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has a role as an antimetabolite. It is a member of 1,2,4-triazines and a nucleobase analogue." +1778309,"Uridine 5'-monophosphate(2-) is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleotide, a pyrimidine ribonucleoside monophosphate and a ribonucleoside 5'-monophosphate. It is a conjugate base of a uridine 5'-monophosphate." +135403828,"5-hydroxymethyl-5,6-dihydrofolic acid is a 5,6-dihydrofolic acid that is (6S)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group. It is a 5,6-dihydrofolic acid and a hemiaminal." +5284346,"Barium chloride dihydrate is a hydrate that is the dihydrate form of barium chloride. It has a role as a potassium channel blocker. It is a hydrate, a barium salt and an inorganic chloride. It contains a barium chloride." +449607,Formylmethyl hexaethylene glycol is a hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy. It derives from a hexaethylene glycol. +4369568,"(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol is a chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by p-(2-pyrrolidin-1-ylethoxy)phenyl, p-hydroxyphenyl, and methyl groups, respectively (the 2R,3R,4S diastereoisomer). It is a chromanol and a N-alkylpyrrolidine." +9908107,Cholest-5-en-3-one is a 3-oxo Delta(5)-steroid that is cholesterol in which the alcoholic hydroxy group has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a 3-oxo-Delta(5)-steroid and a cholestanoid. +23681559,Clofencet-potassium is a potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a clofencet(1-). +25195391,"FM 4-64 dye is a quaternary ammonium salt A liphophilic dye consisting of a dication that is N,N-dibutyl-4-[6-(pyridin-4-yl)hexa-1,3,5-trien-1-yl]aniline in which the nitrogen of the pyridine moiety is substituted by a 3-(triethylammonio)propyl group and two bromide ions. It is used to selectively stain yeast vacuolar membranes with red fluorescence. It has a role as a fluorochrome. It is an organic bromide salt and a quaternary ammonium salt. It contains a FM 4-64(2+)." +10335874,1-hexadecyl-2-amino-2-deoxy-sn-glycerol is an amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer). It is an amino alcohol and an ether. +86583408,3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate is the hydroxybenzoate anion formed by loss of a proton from the carboxy group of 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid. The major species present at pH 7.3. It is a hydroxybenzoate and a methoxybenzoate. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid. +11966203,4-hydroxyphenylacetyl-CoA is a member of phenylacetyl-CoAs. It has a role as a mouse metabolite. It derives from a phenylacetyl-CoA and a 4-hydroxyphenylacetic acid. +72551451,"Myricetin 3-O-alpha-L-glucopyranoside is a myricetin O-glucoside that is myricetin with a alpha-L-glucosyl residue attached at position 3. It has a role as a metabolite. It is an alpha-L-glucoside, a monosaccharide derivative, a myricetin O-glucoside and a pentahydroxyflavone. It derives from an alpha-L-glucose." +71464659,Ala-Ala-Pro-Pro is a tetrapeptide composed of two L-alanine units joined to two L-proline units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline. +1548898,"Phenylglyoxylate is a member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid. It has a role as a human xenobiotic metabolite. It derives from a glyoxylate. It is a conjugate base of a phenylglyoxylic acid." +6868,7-amino-4-hydroxy-2-naphthalenesulfonic acid is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols. +5330173,"Src Inhibitor-5 is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 2-chloro-5-methoxyanilino group, at position 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an aromatic ether, a polyether, a member of quinazolines, a secondary amino compound, a member of morpholines, a tertiary amino compound and a member of monochlorobenzenes." +86289816,"Bhas#16 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#16 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#16 and a (3R,9R)-3,9-dihydroxydecanoic acid. It is a conjugate acid of a bhas#16(1-)." +139291712,"Pregnenolone 3-beta-D-glucoside is a sterol 3-beta-D-glucoside in which the sterol is 3beta-hydroxypregn-5-en-20-one. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a pregnenolone." +45266512,Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-2-alpha-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite. +6658,Methyl methacrylate is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has a role as an allergen and a polymerisation monomer. It is an enoate ester and a methyl ester. It derives from a methacrylic acid. +6567,Propylenediamine is a diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has a role as a ligand. +121596203,"2-methoxyacetaminophen glucuronide is a beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol. It is a conjugate acid of a 2-methoxyacetaminophen glucuronide(1-)." +70697909,"Cochinchinone G is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7, an oxo group at position 9 and a geranyloxy group at position 3. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether." +16219892,"1,2-dicapryl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a decanoate ester." +44140592,"Tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome. It is a ruthenium coordination entity and an organic chloride salt. It contains a tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II)." +8058,Hexane is an unbranched alkane containing six carbon atoms. It has a role as a non-polar solvent and a neurotoxin. It is an alkane and a volatile organic compound. +126456462,"Roseoflavin(1-) is an organic anion that is the conjugate base of roseoflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a roseoflavin." +53480381,"1,1',2-trilinoleoyl-2'-oleoyl cardiolipin is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-)." +53239788,Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo is a branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide. +25210,"Chlormerodrin is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has a role as a diuretic and a diagnostic agent. It is an organomercury compound and a member of ureas." +12998487,"Succinic acid-d4 is a deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid." +121596196,"Alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(3S,6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate." +23661417,Gibberosin L is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid and a ketone. +123131507,"N-hydroxy-L-hexahomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxyhexahomomethioninate. It is a conjugate base of a N-hydroxy-L-hexahomomethionine." +6318,4-chlorobenzoic acid is a monochlorobenzoic acid carrying a chloro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-chlorobenzoate. +5533,"Trazodone is an N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group. It has a role as an antidepressant, a sedative, an adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a triazolopyridine and a member of monochlorobenzenes." +124079408,"4'-O-methylxanthohumol(1-) is a phenolate anion that is the conjugate base of 4'-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4'-O-methylxanthohumol." +71627205,"JP-8g is an organic heterohexacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-fluoro-1,3-dihydro-2H-indol-2-one. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, an organofluorine compound, a spiro compound and a member of oxindoles." +12011905,"Chaetoglobosin B is a natural product found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone." +129626749,"18-hydroxycarbocyclic thromboxane A2 is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. It is a bridged compound, a cyclic ether, a diol, a hydroxy monocarboxylic acid, a secondary allylic alcohol and a thromboxane. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 18-hydroxycarbocyclic thromboxane A2(1-)." +24822142,"3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is a member of cyclopropanes, a member of pyrazoles, an organobromine compound, a chloropyridine, a secondary carboxamide, a member of monochlorobenzenes and a member of bromobenzenes." +259693,"7alpha-hydroxyestradiol is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane." +91862441,"HP_dp02_0002 is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It derives from a HP_dp02_0003." +7971,"3-pyridinol is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant." +14677,"Methdilazine is a phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties. It has a role as a histamine antagonist, a cholinergic antagonist and an antipruritic drug. It is a member of phenothiazines and a N-alkylpyrrolidine." +38358972,"Robustaside D is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a cyclic ketone, an enoate ester, a monosaccharide derivative and a member of phenols." +184937,"Nimolicinol is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol." +91862595,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc is a branched amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4) and (1->6), to the galactosamine residue of which is also linked (1->3) a beta-D-galactosyl residue." +70679159,N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +25473,"Rose bengal is an organic potassium salt that is the dipotassium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid. It has a role as a fluorochrome and a histological dye. It is a xanthene dye and an organic potassium salt. It contains a rose bengal(2-). It derives from a fluorescin." +1549517,Allylthiourea is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It derives from a thiourea. +33865,11-methyldodecan-1-ol is a long-chain fatty alcohol that is dodecan-1-ol bearing a methyl substituent at position 11. It is a long-chain primary fatty alcohol and a fatty alcohol 13:0. +11015016,"Vitetrifolin D is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L and Vitex negundo. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a labdane diterpenoid, an acetate ester, a tertiary alcohol, a carbobicyclic compound and an olefinic compound." +91666404,N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-sn-glycero-3-phosphoethanolamine. +129626759,PApA(3-) is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is a conjugate base of a pApA. +91828214,"UK 63052 is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic." +5288266,(R)-3-hydroxytetradecanoic acid is a 3-hydroxytetradecanoic acid that has R configuration at position 3. It plays an intermediate role in fatty acid biosynthesis. It is a 3-hydroxytetradecanoic acid and a (3R)-3-hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoate. It is an enantiomer of a (S)-3-hydroxytetradecanoic acid. +54675870,"2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid. It is a conjugate base of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid." +443884,"Ergometrine is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline." +272833,Phenethicillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a phenethicillin(1-). +5315393,"Yinyanghuo A is an extended flavonoid that is 2',2'-dimethyl-2'H,4H-2,6'-bichromen-4-one substituted by hydroxy groups at positions 5 and 7 and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 8'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a dihydroxyflavone, an extended flavonoid and a secondary alcohol." +88994672,"20(S),25-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 25. It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins." +72193733,"3-oxooctanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxooctanedioyl-CoA." +129011079,"Alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)." +101936047,"Triptobenzene K is a tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of benzenediols, a cyclic ketone, a tetracyclic diterpenoid and a gamma-lactone." +46878482,Lipoyl-AMP(1-) is conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group. It has a role as a human metabolite. It is a conjugate base of a lipoyl-AMP. +146014741,"N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a tetrasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative." +7291,"Monothioglycerol is a thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has a role as a vulnerary and a reducing agent. It is a thiol and a member of propane-1,2-diols." +10767792,"2,3-dihydro-3beta-methoxy withaferin A is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A." +14238627,"3,4-di-O-methyl-alpha-L-rhamnose is a monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose." +25034024,"6-tuliposide B is a 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers. It has a role as a plant metabolite, an antibacterial agent and an antifungal agent. It is a 6-O-acyl-D-glucose and an enoate ester. It derives from a D-glucopyranose." +15953949,"6-de(cyclopropylamino)-6-(azetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an azetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +24906318,N-methyl-alpha-berbine is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It derives from an alpha-berbine. +9816627,Leu-Lys is a dipeptide composed of L-leucine and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-lysine. +122164825,"N-acetylalliin(1-) is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylalliin." +45266595,Acryloyl-CoA(4-) is tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an acryloyl-CoA. +71728340,"Holothurin A3 acid is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione. It is a triterpenoid saponin, a tetrasaccharide derivative and a heterocyclyl sulfate. It is a conjugate acid of a holothurin A3(1-). It derives from a hydride of a lanostane." +3114900,"GRI977143 is a benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has a role as a G-protein-coupled receptor agonist and an apoptosis inhibitor. It is a benzoisoquinoline, an aryl sulfide and a member of benzoic acids." +71728446,3-deoxy-L-threo-hex-2-ulopyranosonic acid is a ketoaldonic acid that is the L-threo-isomer of 3-deoxyhex-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-L-threo-hex-2-ulopyranosonate. +91896478,Estriol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of estriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estriol 3-O-(beta-D-glucuronide). +54671990,"3beta,6beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is the monosaccharide derivative of (3beta,6beta)-3,6,23-trihydroxyolean-12-en-28-oic acid. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a beta-D-glucoside, a monosaccharide derivative, a carboxylic ester and a triol. It derives from a hydride of an oleanane." +45266882,"3-thiocyanatomethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates." +14371531,"Trinexapac is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes." +6994150,4-isothiocyanatobenzoate is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid It is a conjugate base of a 4-isothiocyanatobenzoic acid. +122391257,Amoxicilloyl-butylamine(1-) is a thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine. It is a conjugate base of an amoxicilloyl-butylamine. +5282360,4-hydroxy-17beta-estradiol is a 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. It has a role as a metabolite. It derives from a 17beta-estradiol. +129011104,"(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine." +73178,"1,2,3,6-tetrakis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose." +11741856,"Ardisiphenol C is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is an acetate ester and a member of resorcinols. It derives from a 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol." +5283451,"N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +8373,O-toluic acid is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has a role as a xenobiotic metabolite. It is a conjugate acid of an o-toluate. +12409,Nonacosane is a straight-chain alkane comprising of 29 carbon atoms. It has a role as a plant metabolite and a volatile oil component. +7895,Pentan-2-one is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone. +2762680,Tetramethylrosamine chloride is the chloride salt of tetramethylrosamine. Used as a red-orange fluorescent dye. It has a role as a fluorochrome. It contains a tetramethylrosamine. +3077215,"11-(perfluorohexyl)undecyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant." +16757020,"Lejimalide A is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine." +90657953,(11Z)-hexadec-11-enoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-hexadec-11-enoic acid. It derives from a (Z)-hexadec-11-enoic acid. It is a conjugate acid of an (11Z)-hexadec-11-enoyl-CoA(4-). +1175,"7,9-dihydro-1H-purine-2,6,8(3H)-trione is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione." +87642,"Coenzyme A is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as an Escherichia coli metabolite, a mouse metabolite and a coenzyme. It derives from an ADP. It is a conjugate acid of a coenzyme A(4-)." +3017661,Oxamate is a monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is a conjugate base of an oxamic acid. +25018458,"Cyclomontanin A is a homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-threonyl, L-prolylglycyl, L-leucyl and L-asparaginyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent." +11966126,Caffeoyl-CoA is an acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of caffeic acid. It derives from a caffeic acid. It is a conjugate acid of a caffeoyl-CoA(4-). +129626617,"CORM 3 is a ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has a role as a nephroprotective agent, an antibacterial agent, an anti-inflammatory agent, an anticoagulant, an EC 1.11.2.2 (myeloperoxidase) inhibitor, a neuroprotective agent and a mitochondrial respiratory-chain inhibitor. It is a metal carbonyl and a ruthenium coordination entity." +70678674,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)." +5361871,"Cefodizime is a cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a cephalosporin, a member of 1,3-thiazoles and an oxime O-ether." +18464584,Methyl 3-cyano-2-phenylpropanoate is a methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. It is a nitrile and a methyl ester. It derives from a phenylacetic acid. +23422948,"6-hydroxy-3,7-dimethyloctanoic acid is a hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6. It derives from an octanoic acid. It is a conjugate acid of a 6-hydroxy-3,7-dimethyloctanoate." +14211811,2beta-methyl-gibberellin A1 is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering). +5282153,"Luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] is the glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid. It is a trihydroxyflavone, a glycosyloxyflavone, a dicarboxylic acid, a disaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]." +70680357,N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +11308763,"Phakellistatin 14 is a homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has a role as a metabolite. It is a homodetic cyclic peptide, a sulfoxide, a carboxylic ester and a macrocycle." +53239739,"Gly-Hle-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +52925126,1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion. +86289888,"Ibha#16 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from an icas#16, a bhas#16 and a (3R,9R)-3,9-dihydroxydecanoic acid." +3136,"2,3-dimethoxynaphthalene-1,4-dione is a naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. It derives from a 1,4-naphthoquinone." +15698821,"Lanost-8-ene-3beta,30-diol is a tetracyclic triterpenoid that is lanost-8-ene carrying two hydroxy substituents at positions 3beta and 30. It has a role as a human metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane." +121225505,"11beta,13-dihydrolactucopicrin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid, a lactucin and an oxalic acid." +7505,Benzonitrile is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile. +91858350,"HP_dp02_0005 is a heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. It derives from a HP_dp02_0003." +44558873,"Ceftazidime(1-) is a cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is a conjugate base of a ceftazidime." +70697732,"3,5-dihydroxy-2-(1'-oxo-3'-hexadecenyl)-2-cyclohexene-1-one is a polyketide that consists of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 5 and a hexadec-3-enoyl group at position 2 (the 3E stereoisomer). It is isolated form the leaves of Virola sebifera an exhibits cytotoxic activity against human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a polyketide, an enol and an enone." +441477,Chitosan is an aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues. It has a role as a plant activator and a Saccharomyces cerevisiae metabolite. It is an aminoglycan and an exopolysaccharide. It is a conjugate base of a cationic chitosan. +53239707,Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Galp is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide. +9864,Cyanamide is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a nitrile and a one-carbon compound. It is a conjugate acid of a cyanamide(2-). +23579931,"Epiandrosterone 3-beta-D-glucoside is a sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 17-oxo steroid. It derives from an epiandrosterone." +52921657,Alpha-L-Rhap-(1->4)-D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol. +138824,"3,7,11-trimethyldodecan-1-ol is a fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is an alkyl alcohol, a fatty alcohol and a primary alcohol." +16061148,"19,20-DiHDPA is a DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite." +26389403,"(-)-larreatricin is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2S,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor, an anti-inflammatory agent and a plant metabolite. It is a lignan, a member of phenols and a member of oxolanes." +121225535,"12,18-didecarboxysirohaem is a heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has a role as a bacterial metabolite. It is a conjugate acid of a 12,18-didecarboxysiroheme(6-)." +14206109,"(4-methoxyindol-3-ylmethyl)isothiocyanate is a member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate, a member of indoles and an aromatic ether." +3346,"Fenthion is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-(methylsulfanyl)phenyl group. It exhibits acaricidal and insecticidal activities. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an avicide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It derives from a 4-(methylsulfanyl)-m-cresol." +11176527,"Beta-D-Galp-(1->6)-beta-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative." +25244917,Dethiobiotin(1-) is conjugate base of dethiobiotin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dethiobiotin. +443424,"L-3-oxoalanine is the L-enantiomer of 3-oxoalanine. It has a role as an Escherichia coli metabolite. It is a 3-oxoalanine, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a conjugate acid of a L-3-oxoalaninate. It is a tautomer of a L-3-oxoalanine zwitterion." +9543121,"(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is the (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate." +8434,"Ethylparaben is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester." +129626674,CDP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribose. +91825564,"Trichagmalin E is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid." +122198287,(R)-PGA2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGA2-S-glutathione conjugate. +132282490,"Oscr#35(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#35." +6267,"L-asparagine is an optically active form of asparagine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an asparagine and a L-alpha-amino acid. It is a conjugate base of a L-asparaginium. It is a conjugate acid of a L-asparaginate. It is an enantiomer of a D-asparagine. It is a tautomer of a L-asparagine zwitterion." +91860190,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a high mannose oligosaccharide consisting of three alpha-D-mannopyranose residues, a beta-D-mannopyranose residue, a 2-acetamido-beta-D-glucopyranosyl residue and a 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->2), (1->2), (1->3), (1->4), and (1->4) glycosidic linkages, and in which the second mannosyl group from the chitobiose moiety is substituted at position 6 by a alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl group. It is a high-mannose oligosaccharide and an amino decasaccharide." +25016412,"Hookerianamide K is a steroid alkaloid that is pregn-4,14-diene substituted by N-dimethylamino groups at positions 3 and 20 (the 3beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a tertiary amino compound. It derives from a hydride of a pregnane." +16040232,Alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc is an alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre. It has a role as an antigen and an epitope. +10138988,"SIS3 free base is an enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid. It has a role as a Smad3 inhibitor. It is a member of isoquinolines, a pyrrolopyridine, a monocarboxylic acid amide, an aromatic ether, an enamide and a tertiary carboxamide. It is a conjugate base of a SIS3 free base(1+)." +5312434,10-heptadecenoic acid is a heptadecenoic acid having its double bond in the 10-position. It is a conjugate acid of a 10-heptadecenoate. +439283,"LL-2,6-diaminopimelic acid is a 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a LL-2,6-diaminopimelate(2-). It is a tautomer of a (2S,6S)-2,6-diaminopimelic acid dizwitterion." +2782,"Clemizole is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of monochlorobenzenes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole." +102950,"Lanthionine is an alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage. It has a role as a bacterial metabolite. It is an alanine derivative, an organic sulfide and a non-proteinogenic alpha-amino acid." +446541,"Mycophenolic acid is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It derives from a hex-4-enoic acid. It is a conjugate acid of a mycophenolate." +5281040,"Montelukast is a member of quinolines, a monocarboxylic acid and an aliphatic sulfide. It has a role as a leukotriene antagonist, an anti-asthmatic drug and an anti-arrhythmia drug. It is a conjugate acid of a montelukast(1-)." +2808202,"Methyl 3-[2-(2-thienyl)acetamido]thiophene-2-carboxylate is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It derives from a 2-thienylacetic acid." +25796450,Glycoursodeoxycholate is a N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycoursodeoxycholic acid. +126456450,"Alpha-L-Fuc3NHb-(1->4)-alpha-D-Gal-(1->6)-beta-D-Glc-(1->3)-alpha-D-GalN6PEtn-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region." +177281,"3-chloro-4-methylcatechol is a chlorocatechol that is catechol which is substituted by a chlorine at position 3 and a methyl group at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 4-methylcatechol." +71298052,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is an octadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide." +83213,"Metronidazole benzoate is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It derives from a metronidazole and a benzoic acid." +3081936,"7-chloro-L-tryptophan is an L-tryptophan derivative having a chloro substituent at the 7-position. It is a L-tryptophan derivative, a 7-chlorotryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 7-chloro-D-tryptophan. It is a tautomer of a 7-chloro-L-tryptophan zwitterion." +91859258,"Alpha-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-alpha-D-Galp is a branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-alpha-D-Galp and an alpha-D-Glcp-(1->3)-alpha-D-Galp." +86289355,(R)-tetrindole mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (R)-tetrindole and methanesulfonic acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole mesylate. +23635044,"Carboxyfentanyl is the dicarboxylic acid monoamide resulting from the formal condensation of aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic acid. It is a member of piperidines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a succinic acid." +22138077,"Manganese(II) sulfate pentahydrate is a hydrate that is the pentahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate." +5281990,"5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate." +122391285,"Delta(6)-trans-12-epi-leukotriene B4(1-) is a leukotriene anion that is the conjugate base of Delta(6)-trans-12-epi-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a Delta(6)-trans-12-epi-leukotriene B4." +91857451,"Beta-D-GlcpA-(1->4)-beta-D-Xylp is a glycosylxylose consisting of beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a glycosylxylose and a monocarboxylic acid." +52940108,2-deoxy-D-gluconate is the conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-gluconic acid. +135445761,Pralidoxime chloride is a pyridinium salt and an organic chloride salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime. +3055,"Diphenidol is a tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. It has a role as an antiemetic. It is a member of piperidines, a tertiary alcohol and a member of benzenes." +11104835,"Tunicamycin B2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +22885096,Gamma-Glu-Ile is a glutamyl-L-amino acid having L-isoleucine as the L-amino acid component. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Ile(1-). +46878369,"(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate is conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid." +3716971,Oxalate(1-) is a dicarboxylic acid monoanion that is the conjugate base of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid monoanion and an oxalate. It is a conjugate base of an oxalic acid. It is a conjugate acid of an oxalate(2-). +5363258,Palmityl palmitoleate is a wax ester obtained by the formal condensation of hexadecan-1-ol with palmitoleic acid. It derives from a palmitoleic acid and a hexadecan-1-ol. +71296205,N-hexacosanoylsphingosine 1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as hexacosanoyl. It is a conjugate base of a N-hexacosanoylsphingosine 1-phosphate. +5917,"Pentetrazol is an organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is an organic heterobicyclic compound and an organonitrogen heterocyclic compound." +91856860,"Alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide consisting of two alpha-D-mannopyranosyl and two 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues joined in sequence by (1->6), (1->4) and (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides." +9546757,"1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid." +15297626,1-O-(alpha-D-glucosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen. +170012,"Blasticidin S is a blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has a role as a fungicide, a bacterial metabolite, an antimicrobial agent and a protein synthesis inhibitor. It is an antibiotic antifungal agent and a blasticidin. It is a conjugate base of a blasticidin S(1+)." +5282917,19-hydroxynonadecanoic acid is an omega-hydroxy-long-chain fatty acid that is nonadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a nonadecanoic acid. +24797084,"(-)-marinopyrrole B is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, a bacterial metabolite and a marine metabolite. It is an organochlorine compound, a member of phenols, a member of pyrroles, an organobromine compound and an aromatic ketone." +44450793,Cidofovir(2-) is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-). +53262385,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched ten-membered glucosamine oligosaccharide consisting of two fucose, three glucosamine, one glucose (at the reducing end) and four galactose units, linked as shown." +9547068,1-stearoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 18:0. It derives from an octadecanoic acid. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion. +135398720,"2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate is a ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position. It has a role as a human metabolite and a mouse metabolite. It is a N-glycosyl compound, a ribose triphosphate, a pyrimidone and an aminopyrimidine." +86289323,1-palmityl-2-acetyl-3-myristoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and myristoyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a tetradecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol. +67702969,Alpha-D-Manp-(1->2)-beta-D-Manp is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside and a glycosylmannose. +21993177,"2-hydroxyoctadecanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:0. It derives from an octadecanoate. It is a conjugate base of a 2-hydroxyoctadecanoic acid." +439278,"2-phospho-D-glyceric acid is a 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 2-phosphonato-D-glycerate(3-)." +19746553,"9,10-epoxyoctadecanoate is an epoxystearate resulting from the deprotonation of the carboxy group of 9,10-epoxyoctadecanoic acid (i.e. conjugate base of 9,10-epoxyoctadecanoic acid); the major species at pH 7.3. It derives from a 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-) and a 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). It is a conjugate base of a 9,10-epoxyoctadecanoic acid." +91666416,"(Kdo)2-lipid A 1-diphosphate(7-) (E. coli) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy, phosphate and diphosphate functions of (Kdo)2-lipid A 1-diphosphate; major species at pH 7.3. It is an anionic phospholipid, a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a (Kdo)2-lipid A 1-diphosphate (E. coli)." +11224574,"DEL-22379 is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor and an antineoplastic agent. It is a member of piperidines, a member of oxindoles, an enamide and a secondary carboxamide." +45479402,"2-cis,6-cis-farnesyl diphosphate(3-) is trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-cis-farnesyl diphosphate." +20848950,"16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate." +15122338,Chroman-6-ol is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group. It is a chromanol and a member of phenols. It derives from a hydride of a chromane. +45480604,Cilastatin(1-) is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is a conjugate base of a cilastatin. +25242998,"Lespeflorin G10 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans." +25096977,"Flavaspidic acid AB is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a beta-hydroxy ketone, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol." +135398685,"Watasenia luciferin is an aryl sulfate and an imidazopyrazine. It has a role as a luciferin. It derives from an Oplophorus luciferin. It is a conjugate acid of a Watasenia luciferin(2-). It derives from a hydride of an imidazo[1,2-a]pyrazine." +3080603,"5beta-cholestane-3alpha,7alpha-diol is a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane." +122198226,17-hydroxypregnenolone 3-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17-hydroxypregnenolone 3-sulfate. It is a conjugate base of a 17-hydroxypregnenolone 3-sulfate. +86583479,"8,9-EET(1-) is an icosanoid anion that is the conjugate base of 8,9-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of an 8,9-EET." +11125520,1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +638072,"Squalene is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a human metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite." +10970945,N-acetyl-D-muramoyl-L-alanine is an L-alanine derivative consisting of an N-acetyl-D-muramoyl group attached to L-alanine via an amide linkage. It is a glyco-amino acid and a L-alanine derivative. It is a conjugate acid of a N-acetyl-D-muramoyl-L-alaninate. +56927917,"CGP 78608(1+) is an organic cation that is the conjugate acid of CGP 78608, arising from protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a CGP 78608 hydrochloride." +40579072,(25R)-3beta-hydroxycholest-5-en-26-oate is a 3beta-hydroxycholest-5-en-26-oate in which the stereocentre at position 25 has R-configuration. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-26-oic acid. +24779513,"1-[(1Z,9Z)-octadecadienyl]-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alkenyl group is (1Z,9Z)-octadecadienyl. It has a role as a mouse metabolite and a human metabolite." +135886633,"2-hydroxy-7,8-dihydropteroate is a member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a member of pteroates and a hydroxybenzoate. It derives from a 7,8-dihydropteroate." +118796893,"Lipid A-F is a lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit." +71728411,"1-lauroyl-2-oleoylglycerol is a 1,2-diglyceride with lauroyl and oleoyl as the two acyl groups. It is a 1,2-diglyceride and a dodecanoate ester. It derives from an oleic acid." +70789011,UDP-3-keto-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-3-keto-alpha-D-glucose It is a conjugate base of an UDP-3-keto-alpha-D-glucose. +49867276,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp is a mannopentaose comprised of alpha-D-mannose and beta-D-mannose residues linked (1->6), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues, while to the beta-D-mannose residue is (1->3)-linked a fourth alpha-D-mannose. It has a role as an epitope." +52931128,N-(2-hydroxyhexacosanyl)-(4R)-phytosphingosine is an N-(2-hydroxyhexacosanoyl)phytosphingosine in which the 4-hydroxy group on the phytosphingosine portion has R-configuration. It has a role as a Saccharomyces cerevisiae metabolite. +119058173,S-hexadecanoyl-4'-phosphopantetheine(2-) is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexadecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexadecanoyl-4'-phosphopantetheine. +86278114,"Ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate is a pyrimidinecarboxylate ester that is the ethyl ester of 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylic acid. It is an amino acid ester, an aliphatic sulfide, an aminal and a pyrimidinecarboxylate ester." +86289770,"Oscr#7 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of an oscr#7(1-)." +9797928,"Topopyrone D is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones." +53355907,Chrysogedone A is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone and a secondary alcohol. +45485025,"Hordatine A is a member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has a role as a metabolite and an adrenergic antagonist. It is a member of benzofurans, a member of guanidines, a member of phenols, a dicarboxylic acid diamide and an aromatic ether. It derives from a p-coumaroylagmatine." +15942872,"3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)." +414251,"NSC 56820 is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-)." +146170796,"8-(1,4-dideoxy-1-D-ribityl)-6-methyllumazine is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol." +101609,Uridine 2'-phosphate is a pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase It is a pyrimidine ribonucleoside 2'-monophosphate and a uridine phosphate. It is a conjugate acid of a uridine 2'-phosphate(2-). +97369,N-benzoyl-L-arginine is an N-acyl-L-arginine that is L-arginine in which one of the hydrogens attached to the alpha-amino group has been replaced by a benzoyl group. It is a N-acyl-L-arginine and a member of benzamides. It derives from a benzoic acid. It is an enantiomer of a N-benzoyl-D-arginine. +8530,"1,4-naphthoquinone is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene." +121225523,"[6)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 1." +53484025,"Caerulomycin I is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a pyridinecarboxamide, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine." +5281705,"Bowdichione is a hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, an oxoisoflavone and a member of 1,4-benzoquinones." +71581102,2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion is a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion arising from transfer of two protons from the carboxy to the amino groups of 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine. +15872399,"SB-245391 is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, a piperidinylimidazole, an aryloxypyrimidine and a member of biphenyls." +11966211,"Phytanate is a branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a 3-methyl fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a phytanic acid." +25245114,Phytyl phosphate is a polyprenol phosphate that is the monophosphate derivative of phytol. It derives from a phytol. It is a conjugate acid of a phytyl phosphate(2-). +181744,"Ajugalactone is a steroid lactone, a 20-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid, a 12-oxo steroid and a phytoecdysteroid." +46224578,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan." +25245928,Rifamycin B(2-) is a hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3. It is a conjugate base of a rifamycin B. +86289621,"(8Z,11Z)-icosadienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA." +5280666,"4',5,7-trihydroxy-3'-methoxyflavone is the 3'-O-methyl derivative of luteolin. It has a role as an antineoplastic agent, an antioxidant and a metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a luteolin. It is a conjugate acid of a 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-)." +148177,"Perifosine is a phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a phospholipid and an ammonium betaine. It derives from an octadecan-1-ol." +139989,"3,5-dimethyloctane is an alkane that is octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an octane." +5281789,"Licoisoflavone A is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite." +5283581,N-hexadecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) derivative of sphingosine. It derives from a sphingosine and a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylsphingosine 1-phosphate(2-). +6359,Bromodichloromethane is a halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water. It has a role as a reagent and an environmental contaminant. +70678627,"BF 6 is an organic heterotetracyclic compound that is 8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione substituted by methyl groups at positions 6, 8, 8, 10 and 10 and phenyl groups at positions 2 and 12 respectively (the S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heterotetracyclic compound and a member of phenols." +3658,"Hydroxyzine is a N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively. It has a role as a H1-receptor antagonist, an anxiolytic drug, a dermatologic drug, an antipruritic drug and an anticoronaviral agent. It is a N-alkylpiperazine, a hydroxyether and a member of monochlorobenzenes." +70697762,"Thiomarinol F is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent, a bacterial metabolite and a marine metabolite. It is an enoate ester, a lactam, a cyclic ether and an organosulfur heterocyclic compound." +64802,Dihydrochalcone is a member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has a role as a plant metabolite. +101616,"(-)-lobeline is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has a role as a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid, a tertiary amine and an aromatic ketone." +56927783,"UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-) is dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3. It is a conjugate base of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose." +10033039,"AS-186c is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an antimicrobial agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is a polyphenol, an acetate ester, a lactone, an aromatic ether, a member of benzophenones and a dibenzodioxonine." +9305,"3,5-diiodo-L-tyrosine is a diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has a role as a human metabolite and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a diiodotyrosine. It is a conjugate acid of a 3,5-diiodo-L-tyrosinate(1-)." +4793,"Phosalone is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organothiophosphate insecticide, an organochlorine insecticide, a carbamate ester and a member of 1,3-benzoxazoles." +439455,"1D-myo-inositol 1,3,4-trisphosphate is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4-trisphosphate(6-)." +160723,"2,4-diamino-6,7-diisopropylpteridine is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst those at positions 6 and 7 are replaced by isopropyl groups. It has a role as a vibriostatic agent and an antifolate. It is a member of pteridines and a primary amino compound." +160705,"4'-demethyldeoxypodophyllotoxin is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. It has a role as a plant metabolite, an immunosuppressive agent, an antioxidant and an antineoplastic agent. It is a lignan, a gamma-lactone, a furonaphthodioxole, a member of methoxybenzenes and a member of phenols." +8805,"4'-(chloroacetyl)acetanilide is an alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group. It is an alpha-chloroketone, a member of acetamides and an aromatic ketone." +44229175,3-hydroxypropanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxypropanoyl-CoA. +167945,"(R)-pantothenate is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantothenic acid." +9835303,"Bolandiol is a 3beta-hydroxy steroid that is estr-4-ene substituted by a beta-hydroxy group at positions 3 and 17. It is a synthetic anabolic steroid that is used as a dietary supplement by athletes to enhance performance. It has a role as a nutraceutical and a prohormone. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid, a 3beta-hydroxy steroid and a diol. It derives from a hydride of an estrane." +121232654,"(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol." +25200474,"1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+) is dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3. It is a guanidinium ion and an organic cation. It is a conjugate acid of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol." +25112663,"Ciliatamide A is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a dec-9-enoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of caprolactams and a lipopeptide. It derives from a dec-9-enoic acid." +219023,"Diflomotecan is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an organofluorine compound, a tertiary alcohol, an epsilon-lactone and an organonitrogen heterocyclic compound. It derives from a (R)-homocamptothecin." +71070,D-arginine is a D-alpha-amino acid that is the D-isomer of arginine. It has a role as an EC 4.1.1.19 (arginine decarboxylase) inhibitor and a mouse metabolite. It is a D-alpha-amino acid and an arginine. It is a conjugate base of a D-argininium(1+). It is a conjugate acid of a D-argininate. It is an enantiomer of a L-arginine. +51351699,"5,5-dimethyl-3-(1-thiocyanatoethyl)dihydro-2(3H)-furanone is a butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates." +72551473,"(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)." +146672858,"Dehydrocitreoisocoumarin is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a heptaketide, a member of isocoumarins, a member of phenols, a beta-diketone and a methyl ketone." +40468118,"Prostaglandin B1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B1." +16736024,"Alvaradoin J is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid." +91857848,"Alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-Manp is an amino trisaccharide consisting of alpha-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->3)-beta-D-GlcpNAc." +104946,"LY 117018 is a member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. It has a role as an estrogen receptor antagonist, an estrogen receptor modulator and a bone density conservation agent. It is a member of 1-benzothiophenes, a member of phenols, an aromatic ketone and a N-alkylpyrrolidine." +9547069,1-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 16:0. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion. +10685,"Tryptophol is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite." +52946598,"1-O-(1-O,2-O-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol 4,5-bis(phosphate) is a glycerophosphoinositol phosphate having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate). It is a glycerophosphoinositol phosphate and an octanoate ester." +6100,"Bretylium tosylate is the tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a quaternary ammonium salt and an organosulfonate salt. It contains a bretylium." +10051544,All-trans-retinyl tetradecanoate is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite. It is an all-trans-retinyl ester and a tetradecanoate ester. +5497157,"1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)." +5354342,N-butyl oleate is a fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has a role as a human metabolite. It derives from a butan-1-ol and an oleic acid. +94094,13-methyltetradecan-1-ol is a long-chain fatty alcohol that is tetradecan-1-ol bearing a methyl substituent at position 13. It is a long-chain primary fatty alcohol and a fatty alcohol 15:0. +5460846,D-tryptophanium is the D-enantiomer of tryptophanium. It has a role as a bacterial metabolite. It is a conjugate acid of a D-tryptophan. It is an enantiomer of a L-tryptophanium. +44123344,"Tuberonate is a 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a tuberonic acid." +24755497,Homoisocitrate(2-) is a tricarboxylic acid dianion. It is a conjugate base of a homoisocitrate(1-). It is a conjugate acid of a homoisocitrate(3-). +25271810,"Pethidine(1+) is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of a pethidine." +6441562,"1-stearoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:2. It derives from an octadecanoic acid and a linoleic acid." +49852423,"(S)-ethylmalonyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (S)-ethylmalonyl-CoA." +10317069,"Xanthohumol D is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol." +8894,Oxane is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes. +5460186,2-aminobenzenesulfonate is an aminobenzenesulfonate that is the conjugate base of 2-aminobenzenesulfonic acid. It is a conjugate base of a 2-aminobenzenesulfonic acid. +443787,"Tetracenomycin D3 methyl ester is a tetracenecarboxylate ester, a member of tetracenequinones and a methyl ester. It derives from a tetracenomycin D3." +440735,"Eriodictyol is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones." +15477807,"Brassinazole is a member of the class of triazoles that is butan-2-ol which is substituted at positions 2, 3, and 4 by phenyl, 1H-1,2,4-triazol-1-yl and p-chlorophenyl groups, respectively. An inhibitor of brassinosteroid biosynthesis. It has a role as a brassinosteroid biosynthesis inhibitor. It is a member of triazoles, a tertiary alcohol and a member of monochlorobenzenes." +21123700,"Ajugapitin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity against Spodoptera littoralis. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +6993953,(S)-camphorsulfonate is the S enantiomer of camphorsulfonate. It is a conjugate base of a (S)-camphorsulfonic acid. It is an enantiomer of a (R)-camphorsulfonate. +56683358,"Pisonin C is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methoxy groups at position 6. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is an aromatic ether, a member of chromones and a member of resorcinols. It derives from a chromone." +541646,N(6)-methyllysine is a lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid. +6999954,"(S)-citronellate is a monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (S)-citronellic acid." +91666428,"N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)." +70678954,"Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Glcp is an amino hexasaccharide consisting of N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with (1->3)-, (1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +56833963,"Yadanziolide U is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 15, oxo groups at positions 2 and 16 and a beta-D-glucopyranosyloxy residue at position 21. It has been isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, an enone, an organic heterotetracyclic compound, a tetrol, a quassinoid, a terpene glycoside, a monosaccharide derivative, a beta-D-glucoside and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane." +1239842,Methyl p-coumarate acetate is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a cinnamate ester and a member of phenyl acetates. It derives from a trans-4-coumaric acid. +5282745,"Palmitelaidic acid is a straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is a monounsaturated fatty acid and a long-chain fatty acid." +46173952,"6'''-oxoneomycin C is an amino cyclitol glycoside derived from neomycin and consisting of neamine substituted at position 3 by a 3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl group. It derives from a neamine. It is a conjugate base of a 6'''-oxoneomycin C(5+)." +3036780,"(R,R)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine." +10747466,"Jaspamide B is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide and an organobromine compound." +53297445,"Aflatoxin B1 triol is an organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1. It has a role as a xenobiotic metabolite. It is a triol, an organic heterotricyclic compound, an aromatic ether, an aromatic ketone and a member of phenols. It derives from an aflatoxin B1." +135416992,"4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfonic acid groups of Amido Black 10B (acid form). It has a role as a histological dye. It is a conjugate base of an Amido Black 10B (acid form)." +5358812,"Methiothepin maleate is a maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It contains a methiothepin(2+)." +6325284,"Amaranthin is a disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. It has a role as a plant metabolite and a biological pigment. It is a disaccharide derivative, an olefinic compound, a tetrahydropyridine and a member of indoles. It derives from a betanidin." +16133648,"Melittin is a 26-membered polypeptide consisting of Gly, Ile, Gly, Ala, Val, Leu, Lys, Val, Leu, Thr, Thr, Gly, Leu, Pro, Ala, Leu, Ile, Ser, Trp, Ile, Lys, Arg, Lys, Arg, Gln and Gln-NH2 residues joined in sequence. It is the principal active component of bee venom. It has a role as an animal metabolite, a venom, an EC 2.7.11.13 (protein kinase C) inhibitor, a hepatoprotective agent, an apoptosis inducer, a neuroprotective agent and an antineoplastic agent. It is a polypeptide and a peptidyl amide." +193577,"4-hydroxy-L-threonine is a hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and a hydroxy-amino acid. It is a tautomer of a 4-hydroxy-L-threonine zwitterion." +440391,"3-hydroxy-16-methoxy-2,3-dihydrotabersonine is a monoterpenoid indole alkaloid, a tertiary alcohol, an organic heteropentacyclic compound and a methyl ester. It derives from a tabersonine. It is a conjugate base of a 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium." +11957505,"N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride is a hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It contains a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+)." +6426853,O-hexanoylcarnitine is an O-acylcarnitine compound having hexanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hexanoate ester. +131536,"Fosamprenavir is a sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir. It has a role as a prodrug. It derives from a sulfanilamide." +25246184,(KDO)2-(palmitoleoyl)-lipid IVA is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of a (KDO)2-(palmitoleoyl)-lipid IVA(6-). +70678872,Alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol is a polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-). +52922067,N-oleoyl-L-leucine is an L-leucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-leucinate. +89954,2-hydroxyethylphosphonic acid is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-). +91847381,"Beta-D-Glcp-(1->2)-[beta-D-Manp-(1->3)]-beta-D-Galp is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->2)-beta-D-Galp." +443736,"5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid is a ureidocarboxylic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate." +5281929,"(-)-methyl jasmonate is a jasmonate ester that is the methyl ester of jasmonic acid. It has a role as a member of jasmonates, a plant metabolite and a plant hormone. It is a jasmonate ester and a methyl ester." +225609,"Fludrocortisone acetate is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid, an acetate ester, a mineralocorticoid, a 20-oxo steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a fludrocortisone." +5461081,Terephthalate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a terephthalic acid. It is a conjugate acid of a terephthalate(2-). +71581074,"(11Z)-3-oxoicosa-11-enoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxoicosa-11-enoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z)-3-oxoicosa-11-enoyl-CoA(4-)." +121232652,"Guaiacylglycerol beta-scopoletinyl ether is a guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of coumarins, a primary alcohol and a secondary alcohol. It derives from a scopoletin and a guaiacylglycerol." +6327000,"Methylselenol is an organoselenium compound that is a selenium analogue of methanol, comprising a methyl group covalently bound to a selenol group. It has a role as a metabolite and an antineoplastic agent. It is a one-carbon compound and an organoselenium compound." +42640291,"Dianversicoside F is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane." +86289819,"Bhas#20 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#20 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#20 and a (3R,11R)-3,11-dihydroxylauric acid. It is a conjugate acid of a bhas#20(1-)." +6451155,"Isoxadifen-ethyl is an isoxazoline that is the ethyl ester of isoxadifen. It is used as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It is not approved for use within the European Union. It has a role as a herbicide safener and an agrochemical. It is an ethyl ester and an isoxazoline. It derives from an isoxadifen." +9549327,"Geranate is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a geranic acid." +3718401,"Cadaverine(2+) is an alkane-alpha,omega-diammonium(2+) ion that is the doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a cadaverine." +4499,"Methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. It is a C-nitro compound, a diester, a dihydropyridine, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives." +71464518,"Ala-Leu-Leu-Ser is a tetrapeptide composed of L-alanine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine." +135857565,"8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-(phenyldiazenyl)dipyrrin-1(10H)-one is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid." +46173948,"2'-N-acetylparomamine is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a 2'-N-acetylparomamine(2+)." +5281037,"Eprosartan is a member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a dicarboxylic acid, a member of imidazoles and a member of thiophenes." +643,"Dethiobiotin is a hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas and an imidazolidinone. It derives from a hexanoic acid. It is a conjugate acid of a dethiobiotin(1-) and a (4R,5S)-dethiobiotin(1-)." +5359597,"Superoxide is a diatomic oxygen, an inorganic radical anion, an oxygen radical and a member of reactive oxygen species. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite." +71768066,"Globosuxanthone B is a member of the class of xanthones that is methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 3 (the 1R,2R,3S stereoisomer). It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of phenols, an ether, a member of xanthones and a methyl ester." +70697946,"13-hydroxyplatencinic acid methyl ester is a polycyclic cage with a 3-methoxy-3-oxopropyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a secondary alcohol, a polycyclic cage and a methyl ester." +36688118,Tamsulosin(1+) is a secondary ammonium ion resulting from the protonation of the secondary amino group of tamsulosin. The major species at pH 7.3. It is a conjugate acid of a tamsulosin. It is an enantiomer of an ent-tamsulosin(1+). +122198271,"Azanigerone C is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol." +173553,"Disodium PIPES is an organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate." +29919280,(S)-imazamox(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox. It is a conjugate base of a (S)-imazamox. It is an enantiomer of a (R)-imazamox(1-). +59053147,"Mycocyclosin is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has a role as a metabolite. It is a polyphenol, an organic heterotetracyclic compound and a member of 2,5-diketopiperazines. It derives from a cyclo(L-tyrosyl-L-tyrosyl)." +91860830,"D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a partially-defined glycan and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol, a D-Galp-(1->4)-D-GlcpNAc and a 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol." +25021858,"Magnesium formate dihydrate is the magnesium salt of formic acid, which exists in the solid state as a dihydrate. It is a magnesium salt and a hydrate. It derives from a formic acid." +6475741,"Tyr-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a 3-aminoalanine and a L-tyrosine." +49791994,UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-) is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion. +24892715,Dolichyl phosphate is a dolichol phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a dolichol. It is a conjugate acid of a dolichyl phosphate(2-). +18958330,3-nitrotyramine is tyramine substituted at position 3 by a nitro group. It is a member of tyramines and a member of 2-nitrophenols. It derives from a tyramine. It is a tautomer of a 3-nitrotyramine zwitterion. +13250,Ethyl gallate is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite. +122391333,"8(S),15(S)-DiHPETE(1-) is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It derives from an arachidonate. It is a conjugate base of an 8(S),15(S)-DiHPETE." +72193738,"(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA." +94340,"Gamma-Glu-Tyr is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a human metabolite. It is a dipeptide, a secondary carboxamide, a dicarboxylic acid, a primary amino compound and a member of phenols. It derives from a L-glutamic acid and a L-tyrosine. It is a conjugate acid of a gamma-Glu-Tyr(1-)." +91860468,"Beta-D-GlcpNAc-(1->6)-beta-D-GlcpNAc-(1->6)-alpha-D-Galp is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide." +5280437,"Casbene is a diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position. It has a role as an antifungal agent. It derives from a hydride of a casbane." +545627,"4,6-dimethyldodecane is an alkane that is dodecane substituted by methyl groups at positions 4 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a dodecane." +44558879,"Ceftriaxone(1-) is a cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone. It is a conjugate base of a ceftriaxone." +443143,(-)-anaferine is a piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2. It has a role as a plant metabolite. It is a piperidine alkaloid and a ketone. +7010588,Gln-Gln is a dipeptide formed from two L-glutamine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamine. +90659869,15-dehydroprostaglandin A1 is a member of the class of prostaglandins A obtained by oxidation of the 15-hydroxy group of prostaglandin A1 to the corresponding ketone. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from a prostaglandin A1. It is a conjugate acid of a 15-dehydroprostaglandin A1(1-). +821396,(S)-laudanine is the (S)-enantiomer of laudanine It derives from a (S)-norlaudanosoline. It is a conjugate base of a (S)-laudanine(1+). It is an enantiomer of a (R)-laudanine. +91850224,Beta-L-Fucp-(1->2)-alpha-D-Glcp is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose. +441934,"Notoginsenoside R1 is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an apoptosis inducer and a phytoestrogen. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +98523,"Delta(9)-tetrahydrocannabinolic acid is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid. It is a conjugate acid of a Delta(9)-tetrahydrocannabinolate." +11953814,O-octanoyl-L-carnitine is the L-enantiomer of an O-octanoylcarnitine. It has a role as a human metabolite. It is an O-octanoylcarnitine and a saturated fatty acyl-L-carnitine. It is an enantiomer of an O-octanoyl-D-carnitine. +122198204,"Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2 is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc." +45480545,1-(sn-glycero-3-phospho)-1D-myo-inositol is a myo-inositol monophosphate derivative that is 1D-myo-inositol substituted at position 1 by an sn-glycero-3-phospho group. It has a role as an Escherichia coli metabolite. It is a member of sn-glycerol 3-phosphates and a myo-inositol monophosphate derivative. It is a conjugate acid of a 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol. +86289850,"Bhos#24 is an omega-hydroxy fatty acid ascaroside that is oscr#24 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#24 and a (3R)-3,14-dihydroxymyristic acid. It is a conjugate acid of a bhos#24(1-)." +184959,Lucumin is a disaccharide derivative that is 6-O-beta-D-xylopyranosyl-beta-D-glucopyranose having an (R)-mandelonitrile group at the anomeric position. It is a glycoside and a disaccharide derivative. It derives from a (R)-mandelonitrile. +56656175,"(2S,3S)-3,5,7-trihydroxy-6,8-dimethylflavanone is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone and a secondary alpha-hydroxy ketone." +71581095,3-oxo-octacosanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-octacosanoic acid (3-oxomontanoic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a 3-oxo-octacosanoyl-CoA(4-). +25010741,N-hydroxyhexahomomethionine is an N-hydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N-hydroxyhexahomomethioninate. +13711,"2'-deoxycytidine is a pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine." +52940265,Leukotriene D4(1-) is the leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It is a leukotriene anion and a peptide anion. It is a conjugate base of a leukotriene D4. +186004,"2,3-bisphospho-D-glyceric acid is the D-enantiomer of 2,3-bisphosphoglyceric acid. It has a role as a mouse metabolite and a human blood serum metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 2,3-bisphosphonato-D-glycerate(5-)." +135926603,"(6S)-5,6,7,8-tetrahydropteroate is a pteroate that is the conjugate base of (6S)-5,6,7,8-tetrahydropteroic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6S)-5,6,7,8-tetrahydropteroic acid." +12401,Nonadecane is a straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a plant metabolite and a volatile oil component. +9903963,"3,7-bis(dimethylamino)phenothiazine is a member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is a member of phenothiazines and a tertiary amino compound. It is a conjugate base of a 3,7-bis(dimethylamino)phenothiazin-5-ium. It derives from a hydride of a 4aH-phenothiazine." +91861686,"Alpha-L-Fucp-(1->2)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino hexasaccharide and a N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide." +91852330,"Alpha-D-Glc-(1->4)-alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 15 lipopolysaccharide (LPS) core region." +71581212,"(15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-)." +154874,"Tritriacontane-16,18-dione is a beta-diketone that is tritriacontane with oxo groups at positions 16 and 18. It derives from a hydride of a tritriacontane." +21628412,"Minabeolide 8 is a withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an enone, an organic heterotetracyclic compound, a withanolide and an acetate ester." +107849,"Versicolorin B is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-)." +49831946,"(-)-(3S)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester." +126456516,"12-[(9Z)-hexadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-hexadecenoyloxy]octadecanoic acid." +3782987,"2-aminophenylglyoxylate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-aminophenylglyoxylic acid." +24779562,"1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 40:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-)." +91820497,Lipid IVB is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA. +3717105,Ethanesulfonate is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl. It is a conjugate base of an ethanesulfonic acid. +10476759,"8-PIP-cAMP is a cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has a role as an antineoplastic agent and a protein kinase A agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a tertiary amino compound and a member of piperidines. It derives from a 3',5'-cyclic AMP." +91828289,(7Z)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-hexadecenoic acid. It derives from a (Z)-hexadec-7-enoic acid. It is a conjugate acid of a (7Z)-hexadecenoyl-CoA(4-). +118987344,"(S)-demethyl-4-deoxygadusol is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a tetrol, a member of cyclohexenones and an enone. It is a conjugate acid of a (S)-demethyl-4-deoxygadusol(1-)." +198737,"Methyl violet 2B free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has a role as an antineoplastic agent, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a fluorochrome and a histological dye. It is an imine, a substituted aniline and a tertiary amino compound. It is a conjugate base of a Methyl violet 2B(1+)." +24083,"Magnesium sulfate is a magnesium salt having sulfate as the counterion. It has a role as an anticonvulsant, a cardiovascular drug, a calcium channel blocker, an anaesthetic, a tocolytic agent, an anti-arrhythmia drug, an analgesic and a fertilizer. It is a magnesium salt and a metal sulfate." +9987638,"Cumingianoside C is a triterpenoid saponin that is 25-methoxy-13,30-cyclodammarane-3,7,23,24-tetrol esterified to the coressponding acetate ester at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin, an ether and a secondary alcohol." +70680381,3-hydroxyisoheptadecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisoheptadecanoyl-CoA. It is a long-chain fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisoheptadecanoyl-CoA. +44140554,"Alexa Fluor 480 is a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is a member of xanthenes and a lithium salt. It contains an Alexa Fluor 480(3-). It derives from a fluorescin." +2136,"Amfenac is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-narcotic analgesic. It is an amino acid, an oxo monocarboxylic acid, a member of benzophenones, a substituted aniline and a primary amino compound. It is a conjugate acid of an amfenac(1-)." +53477596,"Alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CONH2 is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a disaccharide derivative and a monocarboxylic acid amide." +5750,"Pethidine hydrochloride is the hydrochloride salt of pethidine. An analgesic used for the treatment of postoperative and labour pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an antispasmodic drug and an opioid analgesic. It contains a pethidine(1+)." +151197,D-psicose 6-phosphate is a ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. It derives from a D-psicose. It is a conjugate acid of a D-psicose 6-phosphate(2-). +5460095,(Z)-5-oxohex-2-enedioate is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. It derives from a hex-2-enedioate. It is a conjugate base of a (Z)-5-oxohex-2-enedioic acid. +115239,"SC-58125 is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a member of pyrazoles, an organofluorine compound and a sulfone." +56927707,"Alexa Fluor 430(1-) is a pyrrolidinone, an organosulfonate oxoanion and an organic heterotricyclic compound. It has a role as a fluorochrome." +70679110,N-hexacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +135398588,5-methyltetrahydrosarcinapterin(4-) is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-methyltetrahydrosarcinapterin. +131801204,"(15Z)-12-oxophyto-10,15-dienoyl-CoA is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-)." +443184,"(-)-neodihydrocarveol is the (1R,2S,5S)-stereoisomer of dihydrocarveol. It has a role as a fungal xenobiotic metabolite. It is an enantiomer of a (+)-neodihydrocarveol." +11491905,"Kalopanaxsaponin B is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin." +73825,5-methyl-imidazole-4-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively. It has a role as a metabolite. +5491362,"(S)-benalaxyl is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the less active S-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a benalaxyl-M." +5282938,"9,10,18-trihydroxyoctadecanoic acid is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid carrying two additional hydroxy substituents at positions 9 and 10. It has a role as a plant metabolite. It is an omega-hydroxy fatty acid, a triol and a hydroxyoctadecanoic acid." +195891,"Hyodeoxycholic acid 6-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is hyodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyodeoxycholic acid. It is a conjugate acid of a hyodeoxycholate 6-O-(beta-D-glucuronide)(2-)." +124202402,"8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA." +6441102,"Strobilurin B is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It has a role as a fungal metabolite, a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agent. It is an enoate ester, an enol ether, a monomethoxybenzene, a member of monochlorobenzenes and a methoxyacrylate strobilurin antifungal agent." +24645,"Nickel chloride hexahydrate is a hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6. It has a role as a sensitiser. It contains a nickel dichloride." +9552081,Chlorhexidine gluconate is an organochlorine compound and a D-gluconate adduct. It has a role as an antibacterial agent. It derives from a chlorhexidine. +5082939,2-formylbenzoate is a benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of benzoates and an aldehydic acid anion. It is a conjugate base of a 2-formylbenzoic acid. +38,2-dehydropantoic acid is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a pantoic acid. It is a conjugate acid of a 2-dehydropantoate. +443469,"Isopimara-8(14),15-diene is a diterpene derived from pimarane by dehydrogenation across the C(8)-C(14) and C(15)-C(16) bonds It has a role as a metabolite. It derives from a hydride of an isopimarane." +60825,"Lamivudine is a monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, an anti-HBV agent, an allergen, a prodrug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a monothioacetal, a primary alcohol, an oxacycle and a nucleoside analogue. It derives from a cytosine." +11110480,"10,11-dihydro-12-oxoleukotriene B4 is a hydroxy polyunsaturated fatty acid that is (6Z,8E,14Z)-icosatrienoic acid carrying hydroxy and oxo substituents at positions 5 and 12 respectively. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-12-oxoleukotriene B4(1-)." +5283158,"5(S),15(S)-DiHETE is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(S)-DiHETE(1-)." +25245731,Dioleoylphosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dioleoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dioleoyl phosphatidic acid. +135458,Tetraphen-1-ol is a member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has a role as a human xenobiotic metabolite. It is a member of tetraphenes and a member of phenols. It derives from a hydride of a tetraphene. +49852383,"2,3-dihydro-3-hydroxyanthranilic acid zwitterion is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid." +1548941,Buspirone(1+) is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of a buspirone. +71728376,O-dodecanedioylcarnitine is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a dodecanedioic acid. +70678650,(9Z)-myristoleoyl-CoA is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-myristoleic acid. It derives from a myristoleic acid. It is a conjugate acid of a (9Z)-myristoleoyl-CoA(4-). +70680374,"N-hexacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine." +71581200,N-heptadecanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a Cer(d34:0). +5280626,"2-dehydro-3-deoxy-D-arabinonic acid is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). It is a 2-oxo monocarboxylic acid, a ketoaldonic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a pentonic acid. It derives from a D-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-L-arabinonic acid." +70678752,"TMC-52C is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52C acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 460 nM, 10 nM, and 88 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide." +15235341,"7-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a dicarboxylic acid, a member of phenols and a non-proteinogenic alpha-amino acid." +57448928,"SYBR Green I is a benzothiazolium ion resulting from the methylation of the nitrogen of the benzothiazole group of N-[4-(1,3-benzothiazol-2-ylmethylene)-1-phenyl-1,4-dihydroquinolin-2-yl]-N',N'-dimethyl-N-propylpropane-1,3-diamine. A cationic unsymmetrical cyanine dye that binds to double-stranded DNA and is used as a nucleic acid stain in molecular biology. It has a role as a fluorescent dye. It is a cyanine dye, a tertiary amine, a member of quinolines and a benzothiazolium ion." +5312419,"Sapienic acid is a hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has a role as an antibacterial agent, an antipsoriatic and a metabolite. It is a conjugate acid of a sapienate." +5283450,"(5Z,8Z,11Z,14Z,17Z)-icosapentaenoylethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (5Z,8Z,11Z,14Z17Z)-eicosapentaenoic acid. It has a role as a PPARgamma agonist. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:5. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid." +442988,"Theogallin is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It derives from a gallic acid and a (-)-quinic acid." +52921681,3-hydroxydecanoyl-3-hydroxydecanoic acid is a carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid. It is a hydroxy monocarboxylic acid and a carboxylic ester. It is a conjugate acid of a 3-hydroxydecanoyl-3-hydroxydecanoate. +50994390,"Cornusalterin L is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and a member of oxolanes." +118987333,"8,5'-cyclo-2'-deoxyadenosine monophosphate is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, a bridged compound, an aromatic amine, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyadenosine 5'-monophosphate." +9548586,"(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is a conjugate base of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid." +12681,"2,2-dimethylglutaric acid is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite." +5281732,"Heliosupine is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. It is an azabicycloalkane, a diester and a 2-methylbut-2-enoic acid. It derives from an angelic acid and an isocrotonic acid." +6950168,Homovanillate is a hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a homovanillic acid. +16722117,(S)-4-amino-5-oxopentanoate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. It is a monocarboxylic acid anion and a gamma-amino acid anion. It derives from a valerate. It is a conjugate base of a (S)-4-amino-5-oxopentanoic acid. +857,Leucine is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate. +6336505,Cefuzonam is a second generation cephalosporin antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a cefuzonam(1-). +134692087,"5-(undeca-3,5,7-trien-1-yl)furan-2-ol is a member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has a role as an antifungal agent and a fungal metabolite." +70679114,N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +132472351,"(10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a docosanoid anion. It is a conjugate base of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid." +20843366,Butylglucosinolic acid is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a butylglucosinolate. +92136189,"Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcNAc is a branched amino oligosaccharide (tetracosasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide." +54405361,Alpha-D-Manp-(1->3)-Man-OH is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is a member of carbohydrates and carbohydrate derivatives and a glycosylmannose. It derives from a D-mannitol and an alpha-D-mannose. +517030,6-aminohexanoic acid zwitterion is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid. +11347535,"Salinosporamide A is a salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a salinosporamide, an organochlorine compound, an organic heterobicyclic compound, a beta-lactone and a gamma-lactam." +10344650,"Bacilysocin is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of 12-methyltetradecanoic acide with one of the primary alcoholic hydroxy groups of glycerophosphoglycerol. An antibiotic obtained from Bacillus subtilis 168, it has particular activity against certain fungi. The stereochemistries of the hydroxy groups at positions C-2 and C-2' and the methyl group at position C-12 have not been determined. It has a role as an antimicrobial agent, an antibacterial agent, an antifungal agent and a metabolite. It is a monoacylglycerol phosphate, a carboxylic ester and a member of glycerophosphoglycerols. It derives from a 12-methyltetradecanoic acid." +4592,"Olomoucine is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines." +22216313,"Delta(4)-dafachronic acid is a cholestanoid that is cholest-4-en-26-oic acid which is substituted at position 3 by an oxo group. It is a 3-oxo-Delta(4) steroid, a member of dafachronic acids and a C27-steroid. It is a conjugate acid of a Delta(4)-dafachronate." +21917715,2-methyl-3-oxopropanoate is the conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-methyl-3-oxopropanoic acid. +121834,5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe. +74236,Tetrabutylammonium bromide is a tetrabutylammonium salt with bromide as the anionic counterpart. It is an organic bromide salt and a tetrabutylammonium salt. +72551538,"(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA." +7067174,"Daunorubicin(1+) is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of a daunorubicin." +25796555,Alpha-D-Manp-(1->6)-beta-D-Manp is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has a role as an epitope. +25201054,Limonoate(2-) is the dicarboxylate anion of limonoic acid; major species at pH 7.3. It is a conjugate base of a limonoic acid. +44519124,"CBL0137 is a member of the class of carbazoles that is 9H-carbazole which is substituted by acetyl groups at positions 3 and 6, and by a 2-isopropylethyl group on the nitrogen atom (position 9). It is a modulator of histone chaperone FACT (FAcilitates Chromatin Transcription) - interaction of CBL0137 with the FACT complex results in simultaneous NF-kappa beta suppression, Heat Shock Transcription Factor 1 (HSF1) suppression and p53 activation - and shows antitumour effects in animal models of various cancers. It has a role as a NF-kappaB inhibitor, a p53 activator, an antineoplastic agent and an apoptosis inducer. It is a member of carbazoles, a secondary amino compound, a tertiary amino compound, an aromatic ketone and a methyl ketone." +86289203,Trioleoyl 2-monolysocardiolipin is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a trioleoyl 2-monolysocardiolipin(2-). +101812,"2',3'-cyclic AMP is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic AMP(1-)." +53477590,"Alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc-(CH2)5CO2H is a glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is a glycoside, a monocarboxylic acid and a trisaccharide derivative." +12309744,"(-)-eremophilene is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer). It is a member of octahydronaphthalenes, a polycyclic olefin and a sesquiterpene. It is an enantiomer of a (+)-eremophilene." +44559173,"(10E,15Z)-9,12,13-trihydroxy-10,15-octadecadienoic acid is a octadecanoid that is (10E,15Z)-octadecadienoic acid carrying three hydroxy substituents at positions 9, 12 and 13. It has a role as a plant metabolite, an antioxidant and an antifungal agent. It is a long-chain fatty acid, an octadecanoid, an oxylipin and a hydroxy polyunsaturated fatty acid." +65203,Rhodamine 110 is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 110(1+). +123365,4-ethyl-1-hexene is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has a role as a metabolite. It derives from a hydride of a 1-hexene. +24849132,Pravastatin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is a conjugate base of a pravastatin. +46931091,"UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4,6-bissulfate." +23421208,5'-xanthylate(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of 5'-xanthylic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5'-xanthylic acid. +134692046,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue." +9543784,"1-alpha-linolenoyl-2-[(11Z,14Z)-icosadienoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z,14Z)-icosadienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:5. It derives from an alpha-linolenic acid and an (11Z,14Z)-icosadienoic acid." +121232667,"N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine." +71777431,Alpha-L-Fucp-(1->4)-D-Galp is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose. +66786,2-amino-5-nitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion It is a C-nitro compound and an arenesulfonic acid. +9543212,"5-aminosalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. It is a member of benzaldehydes, a member of phenols, a substituted aniline and a primary amino compound. It derives from a salicylaldehyde." +14506801,5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate is the conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. +398493,"Didemnimide A is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite." +91825616,4-hydroxy-6-(14-hydroxytetradecyl)-pyran-2-one is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a primary alcohol. +86309142,(S)-codamine(1+) is an ammonium ion derivative resulting from the protonation of the amino group of (S)-codamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-codamine. +139600852,"1-O-{4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +134445,"2-chloro-1,1'-biphenyl-4,4'-diol is a member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. It is a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol." +61055,3-morpholinopropylamine is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine. +5283048,"Prostaglandin H1 is a member of the class of prostaglandins H that is prostaglandin H2 lacking the double bond at position 5. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, an oxylipin, a bridged compound, an olefinic compound, an organic peroxide and a secondary alcohol. It is a conjugate acid of a prostaglandin H1(1-)." +11966242,3H-arsole is that one of the three tautomers of arsole that has the double bonds at positions 1 and 4. It is a tautomer of a 2H-arsole and a 1H-arsole. +146026605,"Rac-GR24 is a racemate comprising equimolar amounts of (+)-GR24 and (-)-GR24. It has been found to inhibit lateral shoot branching (see Nature 2008, v455, 189), stimulate germination of Striga (witchweeds), and aid in the symbiosis of over 80% of terrestrial plants with fungi at arbuscular mycorrihizae in roots. It contains a (+)-GR24 and a (-)-GR24." +20493,2-ethylacetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and oxo groups respectively. +86290132,"15-hydroxypalmitate is a hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 15-hydroxypalmitic acid." +53477895,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-hexadecanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +72388,"Anolignan B is a lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan and a member of phenols." +102324204,"Hoerhammericine is an Aspidosperma alkaloid with formula C21H24N2O4 found in Catharantheus lanceus. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heterohexacyclic compound, a tertiary amino compound, an epoxide, a methyl ester, a secondary amino compound and a secondary alcohol. It is a conjugate base of a hoerhammericine(1+)." +128167,"1,2-dioctanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphate(2-)." +6398630,Selenocysteinium is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of a selenocysteine. +16681436,"Eurysterol A sulfonic acid is a steroid sulfate that is 5alpha-cholestane substituted by hydroxy groups at positions 5 and 6, a bridged oxolane at positions 8 and 19 pand a sulfate group at position 3. It has a role as an antifungal agent, a metabolite and an antineoplastic agent. It is a bridged compound, a steroid sulfate, a cyclic ether, an organic heteropentacyclic compound, a diol, a 5alpha-hydroxy steroid and a 6beta-hydroxy steroid. It is a conjugate acid of a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane." +53466545,"Ajugaciliatin I is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an enoate ester and a diol. It derives from a tiglic acid." +50909244,"Syringylresinol diacetate is a lignin that is the diacetate ester of syringylresinol. It is a lignan, a dimethoxybenzene, an acetate ester and a syringaresinol." +71581255,"(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA(4-)." +6993111,Val-Gly is a dipeptide formed from L-valine and glycine residues. It has a role as a metabolite. It derives from a L-valine and a glycine. It is a tautomer of a Val-Gly zwitterion. +90590,"Fenfuram is an anilide having 2-methyl-2-furoyl as the N-acyl group. A seed-treatment fungicide used to control bunts and smuts in cereals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, a member of furans and a furanilide fungicide." +10887455,"Clathsterol disulfonic acid is a steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has a role as a HIV-1 reverse transcriptase inhibitor and a metabolite. It is a steroid sulfate, a 16beta-hydroxy steroid, an acetate ester and a butyrate ester. It is a conjugate acid of a clathsterol(2-). It derives from a hydride of a stigmastane." +441384,Abacavir sulfate is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an abacavir. +65373,"(-)-secoisolariciresinol is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has a role as an antidepressant, a plant metabolite and a phytoestrogen. It is an enantiomer of a (+)-secoisolariciresinol." +91825750,Lipid IIA(2-) is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lipid IIA. It is a conjugate acid of a lipid IIA(3-). +134160265,Desulfoglucoiberin is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-(methylsulfinyl)butanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. +496,N(1)-acetylspermidine is an acetylspermidine having the acetyl group at the N1-position. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(1)-acetylspermidinium(2+). +439896,"(R)-2,4-dihydroxy-3-oxobutanoic acid is the 3-dehydro derivative of L-threonic acid. It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a L-threonic acid. It is a conjugate acid of a (R)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoic acid." +456,Oxaluric acid is a 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has a role as an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid and a member of ureas. It is a conjugate acid of an oxalurate. +24965,Cobalt(2+) sulfate is a compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1. It contains a cobalt(2+). +3520,"Guanidine is an aminocarboxamidine, the parent compound of the guanidines. It is a one-carbon compound, a member of guanidines and a carboxamidine. It is a conjugate base of a guanidinium." +131905,"4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide hydrochloride is a hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as a serotonergic agonist and an anxiolytic drug. It contains a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+)." +54750155,"6-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-4-hydroxy-pyran-2-one is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and (2,4-dihydroxy-6-methylphenyl)-2-oxoethyl groups respectively. It has a role as a metabolite. It is a polyketide, a member of resorcinols and a member of 2-pyranones. It derives from a 2H-pyran-2-one." +91972222,9-ribosyl-trans-zeatin 5'-triphosphate(4-) is a organophosphate oxoanion that is that is ATP(4-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an ATP(4-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-triphosphate. +70678624,"N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-)." +92899,3-chlorolactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is replaced by a chloro group. It is a 2-hydroxy monocarboxylic acid and an organochlorine compound. It derives from a rac-lactic acid. +656615,"Canrenoic acid is a steroid acid, a monocarboxylic acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a canrenoate." +10975004,Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac is an amino trisaccharide comprising two alpha-sialyl residues joined by a (2->8)-linkage and attached in turn by a (2->8)-linkage to a third sialyl residue of unspecified anomeric configuration. +86289228,"Alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo is a linear amino tetrasaccharide comprising an N-acetyl-alpha-D-glucosamine residue,two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb and lpt3 mutant of the core oligosaccharide of Neisseria meningitidis." +121232663,"3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,2-dimethyloxirane is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene It is an epoxide and an olefinic compound." +9802422,"(Sp)-8-bromo-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoadenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, a member of purines and an organobromine compound. It derives from a 3',5'-cyclic AMP." +132282063,"1-hexadecanoyl-2-[(9E,13E)-octadeca-9,13-dienoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl (hexadecanoyl) and (9E,13E)-octadeca-9,13-dienoyl respectively." +91729,"Thifensulfuron is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a thiophenecarboxylic acid." +135398671,"Viomycin is a cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. It has a role as an antitubercular agent. It is a peptide antibiotic and a heterodetic cyclic peptide. It is a conjugate base of a viomycin(3+)." +45266610,"Pentanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a pentanoyl-CoA." +11966155,"3-oxodecanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxodecanoic acid and a decanoyl-CoA. It is a conjugate acid of a 3-oxodecanoyl-CoA(4-)." +52921650,Beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp is a trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position. It has a role as a carbohydrate allergen. +45266605,"Palmitoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a palmitoyl-CoA." +6950804,3-hydroxyisovalerate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxyisovaleric acid. +24778873,"1-octadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:5 inw hich teh acyl groups specified at positions 1 and 2 are octadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an octadecanoic acid." +54512352,11-cyclopentylundecanoic acid is a carbocyclic fatty acid that is undecanoic acid substituted by a cyclopentyl group at position 11. It has a role as a metabolite. +38283,Cyphenothrin is a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid. +23427217,"Cystodytin D is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an organic heterotetracyclic compound, an enamide, a secondary alcohol, an enone and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid." +5280394,Geranyl phosphate is a polyprenol phosphate that is geraniol in which the hydroxyl hydrogen is replaced by a phospho group. It has a role as a human metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl phosphate(2-). +46906060,"Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-D-Glc is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-(1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +9543127,"3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a monocarboxylic acid anion and a cyclohexadienediol. It is a conjugate base of a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid." +4436967,Pentetate(3-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(2-). It is a conjugate acid of a pentetate(4-). +124886,"Glutathione is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-)." +442106,"Hypaphorine is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid." +91852926,Beta-D-Xylp-(1->2)-beta-D-Manp is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-xylopyranosyl derivative. It is a glycoside and a glycosylmannose. It derives from a beta-D-xylose. +17170,"Auramine O is a hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has a role as a fluorochrome and a histological dye. It contains an auramine O(1+)." +91828233,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide. +118987289,GGTI-2133 is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It contains a trifluoroacetate and a GGTI-2133 free base(1+). +656929,"ADP-5-ethyl-4-methylthiazole-2-carboxylic acid is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. It derives from an ADP. It is a conjugate acid of an ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-)." +11578944,Rhod-2(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion. +42636900,"Pleosporone is a carbotricyclic compound that is 1,2,3,4-tetrahydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 2, 3 and 8 and a methyl group at position 6. It is isolated from a pleosporalean ascomycete (MF7028), an endophytic fungus from Anthyllis vulneraria and exhibits modest antibacterial activity against a number of bacterial strains. Additionally it exhibits cytotoxicity against HeLa cells. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a member of phenols, a carbotricyclic compound, a secondary alcohol and a member of p-quinones." +12054543,"Ethyl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid." +22497,Phosphinate is a phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphinic acid. +123131508,N-hydroxy-L-hexahomomethionine is an N-hydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxyhexahomomethionine. It is a conjugate acid of a N-hydroxy-L-hexahomomethioninate. +176489,"Inuviscolide is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, a mthyl group at position 5 and methylidene groups at positions 3 and 8 (the 3aR,4aR,5R,7aS,9aS stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol." +108079,"Coprine is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, a metabolite and a mycotoxin. It is a member of cyclopropanes, a dicarboxylic acid monoamide, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid." +14767397,Gln-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-asparagine. It derives from a L-glutamine and a L-asparagine. +222905,"N-(2-hydroxyethyl)-beta-alanine is a beta-alanine derivative that is propanoic acid in which one of the methyl hydrogens at position 3 is replaced by a (2-hydroxyethyl)nitrilo group. It is a secondary amino compound, a beta-alanine derivative and a primary alcohol. It derives from a beta-alanine." +91847257,"Alpha-D-GlcpNS-(1->4)-alpha-L-IdopA2S is an oligosaccharide sulfate consisting of 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose and 2-O-sulfo-alpha-L-idopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and a disaccharide derivative." +397934,Maniladiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as a plant metabolite and an antitubercular agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane. +15818139,Crotyl diphosphate is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. It derives from a crotyl alcohol. +134160355,12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). +152204,N-acetyl-L-threonine is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-threonine. It is a L-threonine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-threoninate. +6992083,Ac-Asp-Glu(3-) is a peptide anion obtained by deprotonation of the three carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu. +6618,"3,3',5,5'-tetrabromobisphenol A is a bromobisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups and the phenyl rings are substituted by bromo groups at positions 2, 2', 6 and 6'. It is a brominated flame retardant. It has a role as a flame retardant. It derives from a bisphenol A." +439332,2-oxooctadecanoic acid is a 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. It derives from an octadecanoic acid. It is a conjugate acid of a 2-oxooctadecanoate. +91744,"2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound." +6112,"(R)-lipoic acid is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid." +440005,"N(gamma)-nitro-L-arginine is an L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. It is a L-arginine derivative, a N-nitro compound, a member of guanidines and a non-proteinogenic L-alpha-amino acid." +69640,L-leucinamide is an amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-leucine derivative. +70678729,2'-deamino-2'-hydroxyparomamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2'-deamino-2'-hydroxyparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-deamino-2'-hydroxyparomamine. +49852311,CMP-N-glycoloyl-beta-neuraminate(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-glycoloyl-beta-neuraminic acid. +126456435,"Betanidin quinone is an indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone. It is a member of orthoquinones, a tricarboxylic acid, an indoledione, an olefinic compound and a dihydropyridine. It derives from a betanidin." +12111,Bisphenol F is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol. +46878592,"Alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru is a tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown." +440162,(S)-1-pyrroline-5-carboxylic acid is a 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration. It is a conjugate acid of a (S)-1-pyrroline-5-carboxylate. It is an enantiomer of a (R)-1-pyrroline-5-carboxylic acid. +9870096,2'-fucosyllactose is a trisaccharide that is lactose in which the hydroxy group at the 2' positions has been glycosylated by an alpha-L-fucopyranosyl group. It is the most abundant human milk oligosaccharide. It derives from a lactose and an alpha-L-fucose. +86289175,"(9Z,12Z)-hexadecadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z)-hexadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a hexadecadienoate. It is a conjugate base of a (9Z,12Z)-hexadecadienoic acid." +56662999,"(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a primary alcohol, a secondary alcohol, a member of phenols and a furofuran." +45266590,6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-) is tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA. +46216805,"Daedalin A is a chromenol that is 2H-chromen-6-ol substituted at position 2 by a hydroxymethyl and a methyl group ( the 2R stereoisomer). Isolated from the mycelial culture broth of Daedalea dickinsii, it exhibits tyrosinase inhibitory and radical scavenging activities. It has a role as a metabolite, an EC 1.14.18.1 (tyrosinase) inhibitor and a radical scavenger. It is a chromenol and a primary alcohol." +442419,"6-methoxytaxifolin is a pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6. It has a role as a plant metabolite. It is a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a pentahydroxyflavanone, a monomethoxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin." +11109085,N-acetyldichloro-L-tyrosine is an L-tyrosine derivative in which an L-tyrosine core has two chloro substituents at each position ortho to the benzyl hydroxy group and an acetyl substituent on the nitrogen atom. It is a dichlorobenzene and a L-tyrosine derivative. +91858778,"HP_dp02_0004 is a heparin disaccharide that is N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNAc It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate." +4106,"Methiothepin is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist and a serotonergic antagonist. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+)." +92136139,5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. It is a conjugate base of a Sirius scarlet GG (acid form). +3241,"Epinastine is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine." +5280531,All-trans-retinyl palmitate is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is a retinyl palmitate and an all-trans-retinyl ester. It derives from an all-trans-retinol. +6440900,"(E)-ascladiol is a butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has a role as a mycotoxin. It is a butenolide and a primary allylic alcohol." +11645581,"(9E)-9-nitrooctadecenoic acid is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a nitro fatty acid. It derives from an elaidic acid." +5222465,Sodium butyrate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It contains a butyrate. +46888372,"Zeaenol is a macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent and a NF-kappaB inhibitor. It is a macrolide, a member of phenols, a secondary alcohol and an aromatic ether." +19950,"1,3,5-tris(6-isocyanatohexyl)biuret is a derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions. It derives from a biuret." +443994,"N-acetyl-L-2-aminoadipic acid semialdehyde is an N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine). It is a conjugate acid of a N-acetyl-L-2-aminoadipate semialdehyde." +90657405,(3S)-3-hydroxyoctadecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctadecanoyl-CoA. +15043485,"Chaetoglobosin J is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone." +131708320,"HP_dp08_0008 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +11361892,"(+)-subersic acid is a meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3E)-5-(5-carboxy-2-hydroxyphenyl)-3-methylpent-3-en-1-yl moiety at position 8. It is isolated from the marine sponge Acanthodendrilla and exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite, a protein kinase inhibitor and an anti-inflammatory agent. It is a meroterpenoid, a carbobicyclic compound, a monohydroxybenzoic acid and a member of octahydronaphthalenes." +19665,"N-butyl-N-(4-hydroxybutyl)nitrosamine is a nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol." +122391303,N-octadecanoylglycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octadecanoylglycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octadecanoylglycine. +23377339,L-(R)-valifenalate is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate. +165418,"Praseodymium acetate is a praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is a praseodymium molecular entity and an acetate salt." +86290044,"4-hydroxysphing-8-enine(1+) is a cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-8-sphingenine." +91846858,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-L-Fucp is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a L-fucopyranose." +5906,"Metaraminol is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent." +9548600,N-(5-phosphonato-beta-D-ribosyl)anthranilate is an organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an anthranilate. It is a conjugate base of a N-(5-phospho-beta-D-ribosyl)anthranilic acid. +44224013,1-alpha-D-galactosyl-sn-glycerol 3-phosphate is a galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate It is a conjugate acid of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-). +86583349,Dihydroresveratrol-3-O-sulfate is an organic sulfate that consists of dihydroresveratrol substituted by a sulfate group at position 3. It is a metabolite of dihydroresveratrol. +146170788,"Atromentin(1-) is an organic anion that is the conjugate base of atromentin, obtained from the deprotonation of one of the hydroxy groups of the 1,4-benzoquinone moiety. It is the major species at pH 7.3. It is a conjugate base of an atromentin." +124202400,"14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA." +5826,"(S)-amphetamine is a 1-phenylpropan-2-amine that has S configuration. It has a role as a neurotoxin, an adrenergic uptake inhibitor, a dopaminergic agent, a sympathomimetic agent, a dopamine uptake inhibitor and an adrenergic agent. It is an enantiomer of a (R)-amphetamine." +53239709,"2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage." +442583,"5,6,7-trimethoxyflavone is a trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. It has a role as a plant metabolite and an anti-HSV-1 agent. It derives from a baicalein." +11681588,"PF-670462 free base is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a PF-670462 free base(2+)." +25164052,BoBo-3 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-3(4+). +6307,"Quinethazone is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic." +6602426,L-arabinonic acid is the L-enantiomer of arabinonic acid. It is a conjugate acid of a L-arabinonate. It is an enantiomer of a D-arabinonic acid. +45259181,"6-formamidopenicillanate is a monocarboxylic acid anion that is the conjugate base of 6-formamidopenicillanic acid, formed by proton loss from the carboxy group. It is a penamcarboxylate and a monocarboxylic acid anion. It is a conjugate base of a 6-formamidopenicillanic acid." +92753,"Propionyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a propionic acid. It is a conjugate acid of a propionyl-CoA(4-)." +9798284,(R)-fluoxetine hydrochloride is a hydrochloride obtained by reaction of (R)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine hydrochloride. +71768164,1-palmityl-2-methyl-3-oleoyl-sn-glycerol is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an oleic acid. +45266545,"Succinyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a succinyl-CoA." +70680382,"3-hydroxyisoheptadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisoheptadecanoic acid It is a 3-hydroxy fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisoheptadecanoyl-CoA(4-)." +25201088,4-(phosphooxymethyl)-2-furancarboxaldehyde(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-(phosphooxymethyl)-2-furancarboxaldehyde; major species at pH 7.3. It is a conjugate base of a 4-(phosphooxymethyl)-2-furancarboxaldehyde. +3036,"DDT is a chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide. It has a role as a bridged diphenyl acaricide, a carcinogenic agent, a persistent organic pollutant and an endocrine disruptor. It is an organochlorine insecticide, a benzenoid aromatic compound, a member of monochlorobenzenes and a chlorophenylethane. It derives from a 1,1,1-trichloro-2,2-diphenylethane and a 4,4'-dichlorodiphenylmethane." +369617,"Veratrone is an aromatic ketone that is propanone substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 3 and a 2-methoxyphenoxy group at position 2 respectively. It is an aromatic ketone, a dimethoxybenzene and a primary alcohol." +5280791,Gamma-carotene is a cyclic carotene obtained by the cyclisation of lycopene. It has a role as a plant metabolite and a fungal metabolite. It is a cyclic carotene and a carotenoid beta-end group. +443774,"Dioncophylline C is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antimalarial activity. It has a role as an antimalarial, an antiplasmodial drug and a metabolite. It is an isoquinoline alkaloid, an aromatic ether, a member of naphthols, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl." +53356732,"Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position. It has a role as an epitope." +444939,L-alaninamide is an amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-alanine derivative. It is a conjugate base of a L-alaninamide(1+). +443654,"Peonidin 3-O-beta-D-glucoside is an anthocyanin cation that is the 3-O-beta-D-glucoside of peonidin (methylcyanidin). It has a role as an antioxidant and a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a peonidin. It is a conjugate acid of a peonidin 3-O-beta-D-glucoside betaine." +50909830,Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside is an anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine. +5282315,Tacrolimus hydrate is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous). +44290880,"Bihapten 1 is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a member of catechols." +6254,Dithionitrobenzoic acid is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide. +119047,Phenolate is a phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenol. +54726191,"Dolutegravir is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (4R,12aS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is an organofluorine compound, a monocarboxylic acid amide and an organic heterotricyclic compound. It is a conjugate acid of a dolutegravir(1-)." +198036,"12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) is a phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their respective 2-methylbutanoate and acetate esters. It has a role as a plant metabolite. It is a phorbol ester, a butyrate ester, an acetate ester and a tertiary alpha-hydroxy ketone." +6328544,Polonium-210 atom is the radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium. +71306324,"Samaderine X is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an acetate ester, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone." +56955911,"Wybutoxosine is a nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. It is a nucleoside analogue, a hydroperoxide, a methyl ester and a carbamate ester. It derives from a guanosine." +11966111,(S)-methylmalonyl-CoA is the (S)-enantiomer of methylmalonyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (S)-methylmalonyl-CoA(5-). +8266,"Chlorendic acid is a bridged organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with maleic anhydride followed by hydrolysis of the resulting anhydride. A chemical intermediate used in the preparation of fire-retardant polyester resins and plasticisers. It has a role as a carcinogenic agent. It is an organochlorine compound, a dicarboxylic acid and a bridged compound." +118796887,"Aurachin A is an A-type aurichin that is 1,2-dihydrofuro[2,3-c]quinoline 5-oxide which is substituted at position 2 by a (6E)-10-hydroxy-2,6-dimethylundeca-2,6-dien-10-yl group and at position 4 by a methyl group (relative configuration shown). Found in the myxobacterium Stigmatella aurantiaca strain Sg a15. It has a role as a bacterial metabolite and an antibacterial agent. It is an A-type aurachin, a quinoline N-oxide, a tertiary alcohol and a furoquinoline." +122198205,"Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2 is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc." +2267,"Azelastine is a phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of phthalazines, a tertiary amino compound and a member of monochlorobenzenes." +16126809,"Thiodicarb is an organic sulfide and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and a molluscicide. It derives from a methomyl." +443218,"3,5-dihydroxyanthranilic acid is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It derives from an anthranilic acid." +13873378,"Pyriculol is a benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is a phytotoxic metabolite, isolated from the rice blast fungi Magnaporthe oryzae and Magnaporthe grisea. It has a role as a fungal metabolite. It is a heptaketide, a triol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzaldehydes and a member of phenols." +132472343,(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. A tetramer of (3R)-hydroxybutanoate; the major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. +90659090,(2R)-CDP-glycerol(2-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is a conjugate base of a (2R)-CDP-glycerol. +3032792,"Thiophanate is a member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal drug. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine." +15119531,"Inunolide is a germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has a role as a plant metabolite. It derives from an 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate." +44263862,Alpha-L-Fucp-(1->6)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched heptasaccharide derivative consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->6)-linkage. It is a heptasaccharide derivative and a high-mannose oligosaccharide. +118025623,"(R)-fluoxapiprolin is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has a role as a fungicide. It is an enantiomer of a (S)-fluoxapiprolin." +71581153,"(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-)." +14044109,"Methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is a carbamate ester that is the methyl ester of 2-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester." +1401,"PD173074 is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has a role as a fibroblast growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a member of ureas, a tertiary amino compound, a dimethoxybenzene, an aromatic amine and a biaryl." +28305641,(2R)-glufosinate zwitterion(1-) is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate zwitterion. It is a conjugate base of a (2R)-glufosinate zwitterion. +86289756,"Icas#22 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (12R)-12-hydroxytridecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#22 and a (12R)-12-hydroxytridecanoic acid." +86289839,"(3R,18R)-3,18-dihydroxynonadecanoic acid is an (omega-1)-hydroxy fatty acid that is (18R)-18-hydroxynonadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (18R)-18-hydroxynonadecanoic acid." +71581170,"(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-)." +123044,Hexacene is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of hexacenes. +70789006,"Dnp-Trp-Gln is a dipeptide consisting of L-tryptophan substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group." +23724745,"2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. It derives from a 2',3,4,4',6'-pentahydroxychalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-)." +25201996,9-(alpha-D-glucosyl)dihydrozeatin is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 9. It has a role as a cytokinin. +18281,"Laureth-5 is a hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has a role as a nonionic surfactant. It is a hydroxypolyether, a pentaethylene glycol and a primary alcohol." +1371749,"N-[5-(1-naphthylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is a monocarboxylic acid amide obtained by the formal condensation of cyclohexanecarboxylic acid with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It has been shown to exhibit antifungal activity. It has a role as an antifungal agent. It is a member of 1,3-thiazoles, a member of naphthalenes and a monocarboxylic acid amide. It derives from a cyclohexanecarboxylic acid." +44179301,"Inumakilactone B is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone, an epoxide and an organic heterohexacyclic compound." +779,Homoserine is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has a role as a metabolite. It is a conjugate acid of a homoserinate. +25244639,"(9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid." +23786300,"10-deoxygerfelin is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 3-hydroxy-5-methylphenoxy group. It has a role as a metabolite. It is a member of benzoic acids, an aromatic ether and a member of phenols." +11504083,"2alpha,3alpha,23-trihydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite and an anti-inflammatory agent. It is a hydroxy monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +9548887,Hydrogentellurite is a monovalent inorganic anion obtained by removal of a proton from H2TeO3 It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a tellurous acid. It is a conjugate acid of a tellurite. +71464610,"Arg-Thr-Cys-Cys is a tetrapeptide composed of L-arginine, L-threonine and two L-cysteine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-threonine and a L-cysteine." +16755631,DTMP(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dTMP(-). +369312,(S)-(-)-perillyl alcohol is a perillyl alcohol in which the chiral centre has S configuration. It is an enantiomer of a (R)-(+)-perillyl alcohol. +44224032,9-octadecynoyl-CoA is an alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid. It derives from a stearolic acid. +10368299,Beta-D-glucosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a dicarboxylic acid monoester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose. It is a conjugate acid of a beta-D-glucosyl crocetin(1-). +16723783,"Evolvoid A is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has a role as a metabolite and a drug. It is a polyol and a cinnamate ester. It derives from a trans-caffeic acid." +131801232,"4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion." +76515986,Nicotine blue(2-) is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nicotine blue. +132472364,"Ac-Gln-Gln-Glu-Gln-Gln-Phe-Lys-Arg-Glu-Leu-Arg-Asn-Leu-Pro-Gln-Gln-Lys-NH2 is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence." +20379047,"3-ethyl-1,3-dihydro-3-methoxy-2H-indol-2-one is an oxindole that is 1,3-dihydro-2H-indol-2-one which is substituted by ethyl and methoxy groups at position 3. It has a role as a bacterial metabolite. It is an ether and a member of oxindoles." +52923631,"1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:4 in which the acyl groups specified at positions 1 and 2 are (7Z,10Z,13Z,16Z)-docosatetraenoyl and octadecanoyl respectively. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid." +1777,"8,11,14-icosatrien-5-ynoic acid is a trienoic fatty acid, that is icosanoic acid containing double bonds at positions 8, 11 and 14 and a triple bond at position 5. It has a role as a mouse metabolite. It is an acetylenic fatty acid, a trienoic fatty acid and a long-chain fatty acid." +10290739,"Bromine-79 atom is the stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2." +44252734,"CZC-25146 is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(morpholin-4-yl)phenyl and 2-(methanesulfonylamino)phenyl substituents. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, an aromatic ether, an organochlorine compound, a sulfonamide and a secondary amino compound." +6915944,Cefdinir is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime. +5283563,N-oleoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. +64949,"Propamidine is a polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a member of guanidines, an aromatic ether and a polyether. It derives from a propane-1,3-diol. It is a conjugate base of a propamidine(2+)." +225755,"21-dehydrocortisol is a C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a C21-steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane." +10387631,"Nymphaeol B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 2'. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones." +46173506,"3-oxolauroyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxolauroyl-CoA." +46878407,"DTDP-4-amino-4,6-dideoxy-D-galactose(1-) is conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-galactose." +86278576,"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid. It derives from a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid." +16755621,(R)-4'-phosphopantothenate(1-) is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(2-). +482574,"Geumonoid is a triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a triterpenoid, a secondary alcohol, a methyl ketone and a monocarboxylic acid." +13723965,"15-HEDE is a hydroxyeicosadienoic acid that consists of 11Z,13E-eicosatrienoic acid bearing a 15-hydroxy substituent. It is produced by non-enzymatic oxidation of 11,14-eicosadienoic acid. There are no reports in the literature of biological activity associated with 15-HEDE. It has a role as a metabolite." +10509987,"Nepalensinol F is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol and a stilbenoid." +119058146,"(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid." +90659853,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid. +53465564,"Ajugaciliatin B is a diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol." +9543010,[hydroxy(phenyl)methyl]succinyl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid. +161376,5-methyl-dCTP is a 2'-deoxycytidine phosphate having 5-methylcytosine as the nucleobase. It is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxycytidine phosphate. It is a conjugate acid of a 5-methyl-dCTP(4-). +147299,"Procyanidin B4 is a proanthocyanidin obtained by the condensation of (-)-epicatechin and (+)-catechin units. It has a role as an antioxidant, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a proanthocyanidin and a hydroxyflavan. It derives from a (-)-epicatechin and a (+)-catechin." +86289629,Delta(7)-dafachronic acid is a member of the class of dafachronic acids that is (5alpha)-3-oxocholest-7-ene in which the methyl group at position 26 has been oxidised to the correponding carboxylic acid. Found in Caenorhabditis elegans. It has a role as an animal metabolite. It is a member of dafachronic acids and a 3-oxo Delta(7)-steroid. +44602460,"2-demethylmenaquinol is a polyprenylnaphthohydroquinone that is naphthalene-1,4-diol having a polyprenyl substituent of unspecified chain-length at the 2-position. It is a polyprenylhydroquinone and a naphthohydroquinone." +70678950,"1-oleoyl-2-palmitoyl-3-alpha-D-glucosyl-sn-glycerol is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are oleoyl [(9Z)-octadec-9-enoyl] and palmitoyl (hexadecanoyl) respectively." +25203832,"(2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid." +5280528,Neryl diphosphate is a polyprenol diphosphate having neryl as the polyprenyl component. It is a conjugate acid of a neryl diphosphate(3-). +70788988,"Alpha-Neup5,9Ac2-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +235719,"3-nitrotyrosine is a nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. It is a nitrotyrosine, a non-proteinogenic alpha-amino acid, a member of 2-nitrophenols and a C-nitro compound." +117443,"(-)-cubebin is a lignan that consists of tetrahydrofuran-2-ol substituted by two 1,3-benzodioxol-5-ylmethyl groups at positions 3 and 4 respectively (the 2S,3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibits analgesic, anti-inflammatory, antimicrobial and trypanocidal activities. It has a role as an antimicrobial agent, a trypanocidal drug, an anti-inflammatory agent, an analgesic, a histamine antagonist and a plant metabolite. It is a lignan, a member of benzodioxoles, a secondary alcohol, a cyclic acetal and a lactol." +10904041,Gentiobiitol is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol joined in sequence by a (1->6) glycosidic bond. It derives from a D-glucitol and a beta-D-glucose. +638152,3-amino-D-alanine is a 3-aminoalanine that has R configuration. It is a 3-aminoalanine and a D-alanine derivative. It is an enantiomer of a 3-amino-L-alanine. It is a tautomer of a 3-amino-D-alanine zwitterion. +91849291,Beta-D-Glcp-(1->5)-beta-D-Xylf is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylofuranose. +72551477,"(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA(4-)." +135398636,"Guanosine 3',5'-bis(diphosphate)(5-) is an organophosphate oxoanion that is a penta-anionic form of guanosine 3',5'-bis(diphosphate). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a guanosine 3',5'-bis(diphosphate). It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-)." +769,"Hydrogencarbonate is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate base of a carbonic acid. It is a conjugate acid of a carbonate." +54675778,"2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and an olefinic compound. It is a conjugate acid of a 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate." +5367369,Ethyl arachidonate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with the hydroxy group of ethanol. It has a role as a human xenobiotic metabolite and a human blood serum metabolite. It derives from an arachidonic acid. +70678682,"Callipeltin A is a 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has a role as a metabolite, an anti-HIV-1 agent and an antifungal agent. It is a member of guanidines, a member of phenols, a cyclodepsipeptide, a lactone and an oligopeptide." +91862849,Alpha-D-Galf-(1->2)-alpha-D-Galp is a glycosylgalactose consisting of alpha-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and an alpha-D-galactose. +1245,"Vanillylmandelic acid is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a vanillylmandelate." +45266609,"Oxalyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of an oxalyl-CoA." +134160333,"3-mercaptolactate is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of 3-mercaptolactic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-mercaptolactic acid." +20841830,"Gamma-L-glutamylputrescine is a gamma-glutamylputrescine, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a gamma-L-glutamylputrescinium(1+)." +9543678,"1-palmitoyl-2-palmitoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has palmitoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a hexadecanoic acid." +52921653,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide." +119058187,N-tetracosanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetracosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetracosanoyltaurine. +5283544,"Ubiquinone-6 is a ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2. It has a role as a Saccharomyces cerevisiae metabolite." +73533,(+)-catechin 7-O-beta-D-xyloside is a monosaccharide derivative that is (+)-catechin substituted by a beta-D-xylopyranosyl moiety at position 7 via a glycosidic linkage. It is a beta-D-xyloside and a monosaccharide derivative. It derives from a (+)-catechin. +40490600,"Luteolin 7-O-beta-D-glucosiduronate is a carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate(2-)." +71768064,"Cytoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +135495928,"Terbutylazine-2-hydroxy is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine, It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound." +5283147,"(5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate." +23617766,Acridine red 3B is a hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has a role as a histological dye. It contains an acridine red 3B(1+). +134692080,"Ganglioside GM2 (18:0) NeuAc-C7-de(1,2,-dihydroxyethyl) is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo residue is truncated at C-7. It derives from a ganglioside GM2 (18:0)." +139600861,"1-O-[4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +5287971,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a phosphatidylcholine 34:2 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine." +86290026,"(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate." +72715812,10-carboxy-13-deoxycarminomycin zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxycarminomycin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxycarminomycin. +6278,"1,1,1-trichloroethane is a member of the class of chloroethanes carrying three chloro substituents at position 1. It has a role as a polar solvent." +5283571,"N-tetracosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine, a Cer(d42:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid." +440017,5-hydroxycamphor is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor. +70679126,"Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino tetrasaccharide comprised of beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamineresidues linked sequentially (1->4), (1->6) and (1->4). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +51351810,Beta-D-Galp-(1->6)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide. +20848875,"Ciprofloxacin dihydrochloride is the dihydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous)." +935,Nickel atom is chemical element (nickel group element atom) with atomic number 28. It has a role as an epitope and a micronutrient. It is a nickel group element atom and a metal allergen. +449304,4-phospho-D-erythronic acid is the D-enantiomer of 4-phosphoerythronic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythronic acid. It is a conjugate acid of a 4-O-phosphonato-D-erythronate(3-). It is an enantiomer of a 4-phospho-L-erythronic acid. +5280990,"Alpha,beta-didehydrotryptophan is a dehydroamino acid that is the 2,3-didehydro derivative of tryptophan. It is a conjugate acid of an alpha,beta-didehydrotryptophanate(1-). It is a tautomer of a 2-iminio-3-(indol-3-yl)propanoate, an alpha,beta-didehydrotryptophan zwitterion and a 2-imino-3-(indol-3-yl)propanoic acid." +70697818,"Myricitrin-5-methyl ether is a monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyflavone, an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a myricitrin." +7430,"2,6-dichloro-4-nitroaniline is a nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dichlorobenzene, an aromatic fungicide and a nitroaniline." +6847,1-naphthoic acid is a naphthoic acid carrying a carboxy group at position 1. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 1-naphthoate. +91820518,"Dihydrocaffeoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of dihydrocaffeic acid. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid. It is a conjugate acid of a dihydrocaffeoyl-CoA(4-)." +5464090,"Butorphanol D-tartrate is the (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an opioid analgesic. It is a morphinane alkaloid and a tartrate salt. It contains a butorphanol." +135455579,"Prodigiosin is a member of the class of tripyrroles that is a red-coloured pigment with antibiotic properties produced by Serratia marcescens. It has a role as an antimicrobial agent, a biological pigment, a bacterial metabolite, an apoptosis inducer and an antineoplastic agent. It is a tripyrrole, an aromatic ether and a ring assembly." +118987305,2'-deoxycytidine dimer is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue. +153395,"Hydroxyfenbendazole is a member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a member of phenols. It derives from a fenbendazole." +137333843,3-(4-aminophenyl)pyruvate is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-(4-aminophenyl)pyruvic acid. Major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-aminophenyl)pyruvic acid. +11433862,N-myristoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as tetradecanoyl (myristoyl). It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 32:1. It derives from a tetradecanoic acid. +118987328,"N(alpha)-acetyl-N(tele)-(1,4-dihydroxynonan-3-yl)-L-histidine is an L-histidine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the tele- nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N-acetyl-L-histidine, the tele nitrogen of histidine reacting with the double bond function of HNE via formation of a Michael adduct." +21607677,"20S,24S-dihydroxydammer-25-en-3-one is a tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a diol. It derives from a hydride of a dammarane." +54670067,"L-ascorbic acid is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a water-soluble vitamin, a vitamin C, a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite and a cofactor. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid." +91861823,Beta-D-Glcp-(1->2)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 2 has been converted to the corresponding 2-O-beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose. +439286,(S)-3-methyl-2-oxovaleric acid is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of a (S)-3-methyl-2-oxovalerate. It is an enantiomer of a (R)-3-methyl-2-oxovaleric acid. +10855,"4,4'-diaminoazobenzene is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has a role as a carcinogenic agent. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene." +14864716,"Mucrolidin is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol." +70697749,"(22E,24R)-5alpha,8alpha-epidioxyergosta-6,9,22-triene-3beta-ol-3-O-beta-D-glucopyranoside is a sterol 3-beta-D-glucoside that is ergosta-6,9,22-triene-3beta-ol with a peroxy group between positions 5 and 8 and is substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the fruit bodies of Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cholestanoid, an organic peroxide, a sterol 3-beta-D-glucoside and a monosaccharide derivative." +42636938,"(-)-dibromophakellin is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is a member of guanidines, an alkaloid and an organobromine compound." +20849038,Homoserinate is an alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine. It is a conjugate base of a homoserine. +91972262,Ketomycolate type-1 (XI) is the conjugate base of ketomycolic acid type-1 (XI). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. +126843498,5-phospho-D-xylonate (3-) is a 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-D-xylonic acid. +118797942,N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. +11070108,"Dihydrogenistin is a hydroxyisoflavanone that is dihydrogenistein in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a beta-D-glucoside, a hydroxyisoflavanone and a monosaccharide derivative. It derives from a dihydrogenistein." +72551446,"Kaempferol 3-O-alpha-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to an alpha-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone. It derives from an alpha-L-glucose." +86289802,"(2E)-16-hydroxyhexadec-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-hexadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid." +71188,"Enrofloxacin is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antineoplastic agent and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a N-alkylpiperazine, a N-arylpiperazine and a member of cyclopropanes." +10460859,"Taiwanhomoflavone A is a biflavonoid that is a dimer resulting from the coupling of 7,4'-dimethoxy-5-hydroxy-6-methylflavone and 5,7,4'-trihydroxyflavone resulting in a bond between C-3' of the methoxyphenyl ring and C-8 of the chromene ring respectively. Isolated from Cephalotaxus wilsoniana, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a biaryl, a hydroxyflavone and a methoxyflavone." +136351791,"Trisodium guanosine 5'-[beta,gamma-imido]triphosphate is an organic sodium salt that is the trisodium salt of guanosine 5'-[beta,gamma-imido]triphosphate. It contains a guanosine 5'-[beta,gamma-imido]triphosphate(4-)." +71464670,"Leu-Ala-Asp is a tripeptide composed of L-leucine L-alanine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-alanine and a L-aspartic acid." +122281,"Estriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a 17beta-hydroxy steroid. It derives from an estriol. It is a conjugate acid of an estriol 16-O-(beta-D-glucuronide)(1-)." +86289168,"(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid." +5460977,D-alaninium is an alaninium that is the conjugate acid of D-alanine. It has a role as a human metabolite. It is a conjugate acid of a D-alanine. It is an enantiomer of a L-alaninium. +10476244,"16-O-deacetyl-16-epi-scalarolbutenolide is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol, an organic heteropentacyclic compound and a scalarane sesterterpenoid." +54671997,"Cordysinin A is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a pyrrolopyrazine and a dipeptide." +129626653,"9,10-epoxy-18-hydroxy-(12Z)-octadecenoate is an octadecanoid anion that is the conjugate base of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a 9(10)-EpOME(1-). It is a conjugate base of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid." +6549,"Linalool is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid." +36584,"Terbumeton is a diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine." +586,"Creatine is a glycine derivative having methyl and amidino groups attached to the nitrogen. It has a role as a neuroprotective agent, a nutraceutical, a human metabolite and a mouse metabolite. It is a member of guanidines and a glycine derivative. It is a conjugate acid of a creatinate. It is a tautomer of a creatine zwitterion." +71296232,1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z-octadecenoyl (oleoyl). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-). +4323763,"3,6-dichloro-2-methoxybenzoate is a member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3 It derives from an O-methylsalicylate. It is a conjugate base of a dicamba." +29009,Ethyl arachidate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidic (icosanoic) acid with the hydroxy group of ethanol. It derives from an icosanoic acid. +5461129,4-amino-3-hydroxybutanoate is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a gamma-amino acid anion. It derives from a butyrate. It is a conjugate base of a gamma-amino-beta-hydroxybutyric acid and a gamma-amino-beta-hydroxybutyric acid zwitterion. +50909877,Alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol. +46906061,Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE is a polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +90658865,"9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid." +25202335,"Hexacosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a hexacosanoyl-CoA." +11966124,"Myristoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A and a tetradecanoic acid. It is a conjugate acid of a myristoyl-CoA(4-)." +3637,"Hydralazine is the 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as an antihypertensive agent and a vasodilator agent. It is a member of phthalazines, an azaarene, an ortho-fused heteroarene and a member of hydrazines." +23259347,"3'-deoxyepisappanol is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol." +11759516,"Sinomendine is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary alcohol." +45379388,"Dapdiamide B is a member of the family of dapdiamides consisting of alanylisoleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide B zwitterion." +70697840,"Leufolin B is a flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a dihydroxyflavanone, a beta-D-glucoside, a cinnamate ester and a flavanone glycoside. It derives from a trans-4-coumaric acid." +11501341,"Florbetaben ((18)F) is a member of the class of stilbenoids in which the para-hydrogens of stilbene are replaced by methylamino and 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy) groups. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a stilbenoid, a substituted aniline, a secondary amino compound, a (18)F radiopharmaceutical, a polyether and an aromatic ether." +45266793,Keto mycolic acid is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope. It is a conjugate acid of a keto mycolate. +136234290,"Guanosine 5'-[beta,gamma-methylene]triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-methylene]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-methylene]triphosphate." +88656,Trp-Trp is a dipeptide formed from two L-tryptophan residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-tryptophan. +53477614,"Ile-Ala-GlyPsi[(E)-CH=CH]Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus." +134716599,"BODIPY 493/503 is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at positions 1, 3, 5, 7, and 8 by methyl groups. It is used as a stain for neutral lipds and as a tracer for oil and other nonpolar lipids." +21954611,2-isopropylmaleate(2-) is dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-isopropylmaleic acid. +91828204,"3-methyl-4-{[(1Z)-prop-1-en-1-yl]oxy}butanal is an olefinic compound that is butanal substituted by a methyl group at position 3 and a [(1Z)-prop-1-en-1-yl]oxy group at position 4 respectively. It has a role as a metabolite. It is an aldehyde, an ether and an olefinic compound." +57783234,"1-[(9Z)-octadecenyl]-2,3-dioleoylglycerol is a 1-alkyl-2,3-diacylglycerol in which the alkyl group is specified as (9Z)-octadecenyl while the two acyl groups are both oleoyl." +10031682,"Pyripyropene K is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an Aspergillus metabolite and an acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is an acetate ester, an organic heterotetracyclic compound, a member of pyridines and a sesquiterpenoid." +444899,"Arachidonic acid is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite and a mouse metabolite. It is an icosa-5,8,11,14-tetraenoic acid, an omega-6 fatty acid and a long-chain fatty acid. It is a conjugate acid of an arachidonate. It derives from a hydride of a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene." +43233,"Azaconazole is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups. A fungicide used mainly in ornamental crops to control canker and other diseases. Azaconazole is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide." +91865188,"5'-TsGsTsGsGsGsTsTsAsAsGsAsCsTsTsTsTsTsAsCsC-3' is a phosphorothioate oligonucleotide consisting of five deoxyguanosine, three deoxycytidine, four deoxyadenosine and nine thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence T-G-T-G-G-G-T-T-A-A-G-A-C-T-T-T-T-T-A-C-C. It has a role as an antigen and an antisense oligonucleotide." +616765,"1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol is a member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes and a secondary alcohol." +443071,"5-methyl-3-isoxazolyl sulfate is a heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5. It is a heterocyclyl sulfate and a member of isoxazoles." +667466,"Chlorprothixene is a tertiary amine and a member of thioxanthenes. It has a role as a non-narcotic analgesic, an antiemetic, a sedative, a cholinergic antagonist, a dopaminergic antagonist and a first generation antipsychotic." +70697866,"Weigelic acid is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has a role as a metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and a tetrol. It derives from a hydride of an ursane." +146014769,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)}-beta-D-Galp-(1->4)-D-Glcp is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end, in the arrangement shown. It is an amino oligosaccharide and a glucosamine oligosaccharide." +4495,"Nimesulide is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a C-nitro compound, a sulfonamide and an aromatic ether. It derives from a nitrobenzene." +41632,"Mepronil is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-methylbenzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether and a benzanilide fungicide." +331736,"(+)-isoepoxydon is a cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has a role as a Penicillium metabolite. It is an epoxide, a primary allylic alcohol, a secondary allylic alcohol, an enone and a cyclic ketone." +16421,"EPN is an organic phosphonate, a phosphonic ester and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical." +135403648,5-formyltetrahydrofolic acid is a formyltetrahydrofolic acid in which the formyl group is located at position 5. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formyltetrahydrofolate(2-). +14167335,"Glochidonol is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 1 and an oxo group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a hydride of a lupane." +46931096,L-lombricine dizwitterion is a zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is a tautomer of a L-lombricine. +84998,N-cyclohexyl-N'-(2-(4-morpholinyl)ethyl)carbodiimide is a carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has a role as a cross-linking reagent. It is a carbodiimide and a member of morpholines. +1083882,1-(N-[2-(Benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid. +25229568,QSY21 succinimidyl ester(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an iminium ion and a xanthene dye. +139036268,"2',3,4-trihydroxy-trans-chalcone(1-) is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is a conjugate base of a 2',3,4-trihydroxy-trans-chalcone." +49852416,"N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine is an organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group. It is a conjugate base of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine." +5318645,"Isorhamnetin 3-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a beta-D-glucoside. It derives from an isorhamnetin and a beta-D-glucose." +10390162,"Methoxysuccinyl-Ala-Ala-Pro-Ala chloromethyl ketone is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Ala by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor and an EC 3.4.21.64 (peptidase K) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid." +104858,"S-nitrosoglutathione is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by sulfur has been replaced by a nitroso group. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, a nitric oxide donor and a signalling molecule. It is a glutathione derivative and a nitrosothio compound. It is a conjugate acid of a S-nitrosoglutathione(1-) and a L-gamma-glutamyl-S-nitroso-D-cysteinylglycine(2-)." +441964,"2-(2-phenylethyl)chromone is a member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a member of benzenes. It derives from a chromone." +126843454,Alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]2NH2 is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a disaccharide consisting of alpha-D-glucosyl and alpha-D-galactosyl residues linked (1->4). It is an alpha-D-galactoside and a disaccharide derivative. +44229188,"Gibberellin A9(1-) is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A9, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A9." +10367662,"3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid is a member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is a member of isoxazoles, a carbamate ester, a member of monochlorobenzenes, an organic sulfide and a monocarboxylic acid." +162464,"Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone." +122198283,"Leukotriene F4(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene F4; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene F4." +70679258,N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +49792015,"Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-N-stearoylsphingosine is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage." +688272,"(S)-(-)-sulpiride is an optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively). It has a role as a dopaminergic antagonist, an antidepressant, an antiemetic and an antipsychotic agent. It is an enantiomer of a (R)-(+)-sulpiride." +3856268,Biebrich scarlet(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Biebrich scarlet. It is a conjugate base of a Biebrich scarlet (acid form). +86583498,4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-) is the organophosphate oxoanion formed by proton loss from each of the phospho groups of 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. It is a conjugate base of a trihydrogen 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. +8515,"Anthra[1,9-cd]pyrazol-6(2H)-one is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone." +2160,"Amitriptyline is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene." +122391340,"3,4-bis(7-chloroindol-3-yl)-2,5-diiminiohexanedioate is a zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is a tautomer of a 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid." +49859644,Psicosyllysine(1+) is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a psicosyllysine. +25164054,BoBo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-1(4+). +345330,"5,10-dihydrophenazine is a member of the class of phenazines obtained by hydrogenation of the 5 and 10 positions of phenazine. It has a role as a bacterial xenobiotic metabolite." +46878460,"(2S,3S)-2-methylcitrate(3-) is trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid. It is a conjugate base of a (2S,3S)-2-methylcitric acid." +137735,"3,4-dimethyl-1H-pyrazole is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4." +7482,P-nitrobenzyl chloride is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides. +3614,N(tele)-methylhistamine is a primary amino compound that is the N(tele)-methyl derivative of histamine. It has a role as a human metabolite and a mouse metabolite. It is a member of imidazoles and a primary amino compound. It derives from a histamine. It is a conjugate base of a N(tele)-methylhistaminium. +91850180,"Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. It derives from a maltose and an alpha-cellobiose." +46173185,Trans-tetradec-2-enoyl-CoA(4-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monounsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-tetradec-2-enoyl-CoA. +49859643,Sulfoacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid. It derives from a coenzyme A and a sulfoacetic acid. It is a conjugate acid of a sulfoacetyl-CoA(5-). +6613,"(R)-pantothenic acid is a pantothenic acid having R-configuration. It has a role as an antidote to curare poisoning, a B vitamin and a human blood serum metabolite. It is a conjugate acid of a (R)-pantothenate." +5461113,Tetrasulfanide is a sulfur hydride. It is a conjugate base of a tetrasulfane. It is a conjugate acid of a tetrasulfide(2-). +6108780,"4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has a role as a fluorochrome. It is an organosulfonic acid and a member of 1,3,5-triazines. It is a conjugate acid of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate. It derives from a hydride of a stilbene." +91826559,Cyclo(ENPVVHFFYNIVTPRTP) is a 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. +70678769,"TMC-89B is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol and a dicarboxylic acid diamide." +25244017,S-(hydroxymethyl)glutathione(1-) is conjugate base of S-(hydroxymethyl)glutathione. It has a role as a human metabolite. It is a conjugate base of a S-(hydroxymethyl)glutathione. +73652100,"N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is a member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline. It is a member of benzamides, an enamide, an aryl sulfide, a dimethoxybenzene, a member of monochlorobenzenes, a substituted aniline and a secondary carboxamide." +182232,"(+)-epicatechin is a catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). It has a role as a cyclooxygenase 1 inhibitor and a plant metabolite. It is a catechin and a polyphenol. It is an enantiomer of a (-)-epicatechin." +5281637,"Irisxanthone is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a beta-D-glucopyranosyl residue at position 1 via a C-glycosyl linkage. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound, a polyphenol and an aromatic ether." +13071237,"Gibberellin A60 is a C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone." +31256,Diacetone alcohol is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite. +4797,Phosphoglycolohydroxamic acid is the hydroxamate of phosphoglycolic acid. It has a role as an EC 5.3.1.1 (triose-phosphate isomerase) inhibitor. It is an amidoalkyl phosphate and a hydroxamic acid. It derives from a glycolic acid. +160481,"4'-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4'-methoxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin." +54454,"Simvastatin is a member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and a prodrug. It is a delta-lactone, a fatty acid ester, a statin (semi-synthetic) and a member of hexahydronaphthalenes. It derives from a lovastatin." +122391350,"(7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid." +5312528,"(8Z,11Z)-icosadienoic acid is an icosadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 8 and 11. It is a conjugate acid of an (8Z,11Z)-icosadienoate(1-)." +6503,Tris is a primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 ℃; pKa = 7.82 at 37 ℃. It has a role as a buffer. It is a triol and a primary amino compound. It is a conjugate base of a member of Htris. +24906320,(R)-beta-alanopine is the N-(2-carboxyethyl) derivative of L-alanine. It is a conjugate acid of a (R)-beta-alanopine(1-). It is an enantiomer of a (S)-beta-alanopine. +86583362,"1-octadecanoyl-2-(6Z,9Z,12Z,15Z,18Z-docosapentaenoyl)-sn-glycero-3- phosphocholine is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (6Z,9Z,12Z,15Z,18Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 40:5 and a phosphatidylcholine (18:0/22:5). It derives from an octadecanoic acid." +443233,(S)-3-sulfolactic acid is a 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid. +6387173,"DiOC18(3)(1+) is the cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a Cy3 dye, a member of 1,3-benzoxazoles and a benzoxazolium ion." +5372405,"Propetamphos is a phosphoramidate ester, an organophosphate insecticide and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl 3-hydroxybut-2-enoate." +6991971,D-asparagine zwitterion is a D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-asparagine. +441335,"Mometasone is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It derives from a Delta(1)-progesterone." +121225501,"1-caffeoyl-5-feruloylquinic acid is a quinic acid that is (-)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively. It is a polyphenol and a quinic acid. It derives from a (-)-quinic acid, a trans-caffeic acid and a ferulic acid." +71771,"Aceclofenac is a monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid, a carboxylic ester, a secondary amino compound, an amino acid and a dichlorobenzene. It derives from a diclofenac." +24779032,1-eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups at positions 1 and 2 are specified as eicosanoyl and octadecanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid. +70680339,"Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide (heptadecasaccharide) in which two alpha-D-mannose residues, each of which has linked to it a trisaccharide sequence of two beta-D-galactose residues and an N-acetyl-beta-D-glucosamine residue, are linked (1->4) and (1->6) to the mannose residue of a trisaccharide sequence of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide." +5464078,"Gamma-mangostin is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 6 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antitumour activity. It has a role as an antineoplastic agent, a protein kinase inhibitor and a plant metabolite. It is a member of xanthones and a member of phenols." +71464516,"Ala-Leu-Asp-Gly is a tetrapeptide composed of L-alanine, L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-aspartic acid and a glycine." +54729370,"4-carboxy-2-hydroxy-cis,cis-muconate(3-) is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconic acid." +77991,"Rivastigmine is a carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a neuroprotective agent and a cholinergic drug. It is a carbamate ester and a tertiary amino compound. It is a conjugate base of a rivastigmine(1+)." +71627199,1-oleoyl-sn-glycero-3-phosphoserine(1-) is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:1(1-). It is a conjugate base of a 1-O-oleoyl-sn-glycero-3-phosphoserine. +56955906,UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-) is a quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate. +76956985,Haloxyfop-P-sodium is a sodium salt resulting from the formal reaction of haloxyfop-P with 1 mol eq. of sodium hydride. It contains a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop-sodium. +169019,D-threitol is the D-enantiomer of threitol. It has a role as a human metabolite. It is an enantiomer of a L-threitol. +129626786,N-acetyl-alpha-D-hexosamine 1-phosphate(2-) is an N-acetyl-D-hexosamine 1-phosphate(2-) in which the anomeric centre has alpha-configuration. It is a conjugate base of a N-Acetyl-alpha-D-hexosamine 1-phosphate. +556998,"P-menthane-3,8-diol is a p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It derives from a hydride of a p-menthane." +16722143,Disodium tetraborate octahydrate is a hydrate that is the octahydrate form of disodium tetraborate. It is a hydrate and a mineral. It contains a disodium tetraborate. +11311691,"1-feruloyl-sn-glycerol is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has a role as an ultraviolet filter, an antioxidant and a plant metabolite. It is an enoate ester, a member of phenols, an aromatic ether and a 1-monoglyceride. It derives from a ferulic acid and a glycerol." +15431726,Lys-Glu-Glu is a tripeptide composed of one L-lysine and two L-glutamic acid units joined by peptide linkages. It derives from a L-lysine and a L-glutamic acid. +46224551,Arseno-mycothiol(2-) is the dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol(1-). +92346,"2',5'-dichlorobiphenyl-3-ol is an member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-3-ol at C-2' and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol." +24778570,"1-lauroyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is a phosphatidylcholine 28:0, a dodecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine." +15642160,"2-hydroxy-3-methyl-2-butenoic acid is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a 3-methylbut-2-enoic acid. It is a tautomer of a 3-methyl-2-oxobutanoic acid." +15938966,3'-AMP(2-) is the organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a 3'-AMP. +25200523,1D-myo-inositol 4-phosphate(2-) is dianion of 1D-myo-inositol 4-phosphate. It has a role as a human metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 4-phosphate. +25015777,1-O-(alpha-D-galactopyranosyl)-N-(7-phenylheptanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +5281253,"Torulene is a carotene that is beta,psi-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position. It is a carotene and a polyene." +110,"3-sulfinylpyruvic acid is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfinatopyruvate(2-)." +25244134,"(2E,5Z)-tetradecadienoyl-CoA(4-) is an 2,3-trans-enoyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,5Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-tetradecadienoyl-CoA." +3081367,"Flucarbazone is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has a role as an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a N-sulfonylurea, a member of triazoles, an aromatic ether and an organofluorine compound. It is a conjugate acid of a flucarbazone(1-)." +15261420,2-vinylaziridine is a vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is a vinylaziridine and a member of 2-vinylaziridines. +14969,"Vancomycin is a complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. It has a role as an antimicrobial agent, an antibacterial drug and a bacterial metabolite. It derives from a vancomycin aglycone. It is a conjugate base of a vancomycin(1+)." +5281704,Afrormosin is a 4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. +135503530,"Caerulomycin C is a pyridine alkaloid that is 2,2'-bipyridine substituted by methoxy groups at positions 3 and 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine." +119389,Octanoate is a straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a fatty acid anion 8:0 and a straight-chain saturated fatty acid anion. It is a conjugate base of an octanoic acid. +6852034,Aci-nitroethane is an aci-nitro compound that is the predominant form of ethylnitronate at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an aci-nitroethane(1-). It is a tautomer of a nitroethane. +443831,"Carminomycin is a toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of tetracenequinones, a member of p-quinones and a tertiary alpha-hydroxy ketone. It is a conjugate base of a carminomycin(1+). It derives from a hydride of a tetracene." +6923346,"N-acetyl-L-tryptophanate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tryptophan, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It derives from a L-tryptophanate. It is a conjugate base of a N-acetyl-L-tryptophan. It is an enantiomer of a N-acetyl-D-tryptophanate." +146036956,"5-[(4-hydroxyphenyl)methyl]-3-imino-4,4-dimethylpyrrolidin-2-one is a member of the class of pyrrolidin-2-ones that is 3-iminopyrrolidin-2-one which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a member of phenols and a member of pyrrolidin-2-ones." +5375469,"4-hydroxylamino-2,6-dinitrotoluene is a member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines." +150191,Sodium tungstate dihydrate is a hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones It has a role as a reagent. It contains a sodium tungstate. +5366876,"(1E)-2,3,4,5,6-pentahydroxyhexanal oxime is a pentol consisting of 1-(hydroxyimino)hexane with five hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aliphatic aldoxime, a pentol and an aldohexose derivative." +15596091,"Shamixanthone is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of phenols, a cyclic ketone and a pyranoxanthene." +656602,"Flutropium bromide is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-asthmatic drug. It contains a flutropium." +11719,N-methyl urea is a member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms. +25137957,"Carphenazine is a member of phenothiazines, a N-alkylpiperazine and an aromatic ketone. It has a role as a dopaminergic antagonist, an antiemetic and a phenothiazine antipsychotic drug." +440589,Dihydrochelirubine is a benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has a role as a metabolite. It derives from a dihydrosanguinarine. +51351785,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +11847,"2,6-dibromophenol is a dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has a role as a marine metabolite. It is a bromohydrocarbon and a dibromophenol. It derives from a 1,3-dibromobenzene." +71581137,"(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA." +442617,"6-methoxyluteolin 7-alpha-L-rhamnoside is a glycosyloxyflavone that is luteolin substituted by a methoxy group at position 6 and an alpha-L-rhamnosyl moiety at position 7 via a glycosidic linkage. It is an alpha-L-rhamnoside, a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a luteolin." +52921801,"(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid is a very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate." +70679072,N-(2-hydroxyhexadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +11954138,"16beta-fluoro-17beta-hydroxyandrost-4-en-3-one propionate is a steroid ester that is androst-4-en-17beta-yl propanoate substituted by an oxo group at position 3 and a fluoro group at position 17. It is a steroid ester, a 3-oxo-Delta(4) steroid and a fluorinated steroid. It derives from a testosterone." +124202397,"5-amino-1-formylimidazole-4-carbonitrile is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is a N-acylimidazole, an aminoimidazole, a nitrile and a primary amino compound." +5459931,2-dehydro-3-deoxy-L-fuconic acid is a ketoaldonic acid and a hexonic acid. It derives from a L-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-fuconate. +44237312,Beta-L-aspartylhydroxamic acid zwitterion is zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a beta-L-aspartylhydroxamic acid. +101894912,"(13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate." +5280607,"Gibberellin A8 is a C19-gibberellin, initially identified in Phaseolus coccineus. It differs from gibberellin A1 in the presence of an extra beta-OH group at C-3 (gibbane numbering). It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A8(1-)." +46931060,"Iron-sulfur-vanadium cofactor is a 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor." +70680349,"(E)-isopentadec-2-enoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-isopentadec-2-enoyl-CoA(4-)." +86289404,"(1'S,5'S)-5'-hydroxyaverantin(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (1'S,5'S)-5'-hydroxyaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a (1'S,5'S)-5'-hydroxyaverantin." +5319518,"Methyl brevifolincarboxylate is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by hydroxy groups at positions 7, 8 and 9, oxo groups at positions 3 and 5 and a methoxycarbonyl group at position 1. Isolated from Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has a role as a metabolite, a vasodilator agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a radical scavenger and a platelet aggregation inhibitor. It is an organic heterotricyclic compound, a delta-lactone, a member of phenols and a cyclic ketone." +667511,"(S,S)-tramadol is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have S-configuration; the (S,S)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It is a conjugate base of a (S,S)-tramadol(1+). It is an enantiomer of a (R,R)-tramadol." +10472693,"Bempedoic acid is an alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. It has a role as an antilipemic drug, an EC 2.3.3.8 (ATP citrate synthase) inhbitor and a prodrug." +16666,"(-)-menthol is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol." +156155,"Daidzein 7-(6-O-acetyl-beta-D-glucoside) is a glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a member of phenols. It derives from a daidzein." +13801082,10-hydroperoxy-8E-octadecenoic acid is a hydroperoxy fatty acid that is 10-hydroperoxy derivative of (8E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 10-hydroperoxy-8E-octadecenoate. +44558871,Neomycin C sulfate is the aminoglycoside sulfate salt that is the sulfate salt of neomycin C; a component of neomycin sulfate. It contains a neomycin C. +52922783,"1-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-snglycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from a gamma-linolenic acid and an oleic acid." +25243890,"(3S,5S)-carbapenam-3-carboxylate is a monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S,5S)-carbapenam-3-carboxylic acid." +132146770,Nitroso-dapsone is a sulfone that is a metabolite of dapsone in which one of the amino groups of dapsone has been oxidized to a nitroso group. It is a sulfone and a nitroso compound. It derives from a dapsone. +134160386,"Heparan sulfate alpha-D-N-sulfoglucosamine polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion." +440117,"D-tagatofuranose 1,6-bisphosphate is the furanose form of D-tagatose 1,6-bisphosphate. It derives from a D-tagatofuranose. It is a conjugate acid of a D-tagatofuranose 1,6-bisphosphate(4-)." +135409642,"Azilsartan medoxomil is a carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an angiotensin receptor antagonist and an antihypertensive agent. It is a member of benzimidazoles, a dioxolane, a cyclic carbonate ester, a 1,2,4-oxadiazole, an aromatic ether and a carboxylic ester. It derives from an azilsartan. It is a conjugate acid of an azilsartan medoxomil(1-)." +45266540,Acetoacetyl-CoA(4-) is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of acetoacetyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetoacetyl-CoA. +40490679,"(5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid." +44224028,"N,N',N''-tris(3-pyridyl)benzene-1,3,5-tricarboxamide is a tricarboxylic acid triamide resulting from the formal condensation of the each carboxy group or benzene-1,3,5-tricarboxylic acid with the primary amino group of a molecule of 3-aminopyridine. It is a tricarboxylic acid triamide and a secondary carboxamide. It derives from a benzene-1,3,5-tricarboxylic acid." +581481,"4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite." +92136103,(Z)-11-methyl-N-(methylsulfonyl)dodec-2-enamide is an N-sulfonylcarboxamide that is (Z)-11-methyldodec-2-enamide in which one of the hydrogens attached to the nitrogen is replaced by a methanesulfonyl (mesyl) group. It derives from a methanesulfonic acid. +23615346,2-deoxy-D-ribose 5-phosphate(2-) is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-deoxy-D-ribose 5-phosphate. +23724544,"Gamma-glutamyl-gamma-aminobutyraldehyde is an L-glutamine derivative that is L-glutamine in which a hydrogen attached to the amide nitrogen is replaced by a 4-oxobutyl group. It has a role as an Escherichia coli metabolite. It is a L-glutamine derivative, an aldehyde and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-glutamyl-gamma-aminobutyraldehyde zwitterion." +13887348,"(2S,3R)-trans-caftaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a dicarboxylic acid, a cinnamate ester, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a trans-caffeic acid." +91859163,"Beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranos, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino tetrasaccharide. It derives from a beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp." +486,Choline hydrogen sulfate is a quaternary ammonium ion and a member of choline sulfates. It is a conjugate acid of a choline sulfate. +137096,"2,3-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has a role as a hapten." +52921594,Alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal is an amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group. It is a galactosamine oligosaccharide and an amino tetrasaccharide. +148121,"Pralatrexate is a pteridine that is the N-4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl derivative of L-glutamic acid. Used for treatment of Peripheral T-Cell Lymphoma, an aggressive form of non-Hodgkins lymphoma. It has a role as an antineoplastic agent, an antimetabolite and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a N-acyl-L-glutamic acid, a member of pteridines and a terminal acetylenic compound." +86289775,"Oscr#15 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid. It is a conjugate acid of an oscr#15(1-)." +156286,"Triptophenolide methyl ether is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid." +3764,"Isoformononetin is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein." +102515345,"(24Z)-4alpha-formyl-stigmasta-7,24(24(1))-dien-3beta-ol is a 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a member of phytosterols, a 3beta-sterol, a Delta(7)-sterol and a 4alpha-formyl steroid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol and a 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol." +71581002,"Avenacoside B is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a hexacyclic triterpenoid, a tetrasaccharide derivative, a spiroketal, a steroid saponin and a beta-D-glucoside. It derives from a nuatigenin and an avenacoside A." +24796647,(3Z)-9-methyldec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate. +179658,"(2S,3R,2'S)-nadolol is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol." +15480180,"5-hydroxydiclofenac quinone imine is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a dichlorobenzene and a monocarboxylic acid. It derives from a diclofenac." +16211588,"Iron dichloride tetrahydrate is a hydrate that is the tetrahydrate form of iron dichloride. It is a hydrate, an iron coordination entity and an inorganic chloride. It contains an iron dichloride." +10349856,"Curtisian C is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy group at position 3', hydroxy groups at positions 4 and 4'' a (3-hydroxybutanoyl)oxy group at position 6' and [3-(acetyloxy)butanoyl]oxy groups at positions 2' and 5' respectively. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene." +91858730,Beta-D-GalpNAc-(1->4)-[alpha-Neup5Gc-(2->3)]-beta-D-Galp is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose. It has a role as an epitope. +638122,"Pent-2-enoic acid is a pentenoic acid having the double bond at position 2. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid." +5482,"1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is an ether, a member of imidazoles, a member of thiophenes and a dichlorobenzene." +5461053,L-threo-isocitrate(3-) is an isocitrate(3-) that is the conjugate base of L-threo-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-threo-isocitric acid. It is an enantiomer of a D-threo-isocitrate(3-). +301590,"3-hydroxypalmitic acid is a long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. It is a long-chain fatty acid, a 3-hydroxy fatty acid and a hydroxypalmitic acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 3-hydroxypalmitate." +3772821,(5-hydroxyindol-3-yl)acetate is the indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a (5-hydroxyindol-3-yl)acetic acid. +3055170,"2-methyl-1,2-butanediol is a glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It derives from a hydride of an isopentane." +3344189,Iminodiacetate is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid. It is a conjugate base of an iminodiacetic acid and an ammoniodiacetate. +86289181,"(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid." +3342296,"Reactive Red 6 hapten is a bis(azo) compound that consists of a 1,3,5-triazine core having two (5-hydroxy-1,3-disulfo-2naphthyl)amino groups at positions 2 and 6, each of which is further substituted with a 2-hydroxy-5-sulfophenylazo group. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine and a naphthalenesulfonic acid." +12051137,"5''-methoxyhydnocarpin-D is a flavonolignan isoalted from Mimosa diplotricha. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol and a benzodioxine." +5460941,D-histidinate(1-) is the D-enantiomer of histidinate(1-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidine. It is a conjugate acid of a D-histidinate(2-). It is an enantiomer of a L-histidinate(1-). +5460540,D-aspartate(2-) is an aspartate(2-) that is the conjugate base of D-aspartate(1-). It is a conjugate base of a D-aspartate(1-). It is an enantiomer of a L-aspartate(2-). +91849044,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-L-Fucp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-L-fucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-L-Fucp and a N-acetyllactosamine." +44232490,Asn-Leu is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-leucine. It derives from a L-asparagine and a L-leucine. +134160275,"[6)-[beta-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-beta-L-Rhap2Ac-(1->4)-beta-D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->4)]-beta-D-GalpNAc-(1->]n is a polysaccharide derivative with a repeating unit consisting of alpha-D-galactosyl, 2-O-acetyl-beta-L-rhamnosyl, beta-D-glucosyl and N-acetyl-beta-D-galactosaminyl residues linked sequentially (1->3), (1->4) and (1->3), to the galactosyl and N-acetyl-beta-D-galactosaminyl residues of which are attached respectively a beta-D-galactosyl residue and an N-acetyl-alpha-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl disaccharide unit via (1->2) and (1->4) linkages respectively, with all repeating units being linked (1->6). The repeating unit corresponds to that of the capsular polysaccharide of Streptococcus pneumoniae serotype 7F (ST7F)." +14447801,"Ajugacumbin A is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide." +21634995,"Lansioside A is a triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has a role as a leukotriene antagonist and a plant metabolite. It is a triterpenoid saponin, a N-acetyl-D-glucosaminide and a monocarboxylic acid." +61672,"Vanadate(3-) is a vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trivalent inorganic anion and a vanadium oxoanion. It is a conjugate base of a hydrogenvanadate." +135475930,"8-nitroguanosine 3',5'-cyclic monophosphate is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group. It has a role as a Brassica napus metabolite, a signalling molecule, a biomarker and a human metabolite. It is a 3',5'-cyclic purine nucleotide and a C-nitro compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-nitroguanosine 3',5'-cyclic monophosphate(1-)." +2444,"Bromazine is a tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an organobromine compound. It contains a bromazine hydrochloride." +45266672,5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-) is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. +439227,L-pipecolic acid is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a L-pipecolate. It is an enantiomer of a D-pipecolic acid. It is a tautomer of a L-pipecolic acid zwitterion. +4054,"Memantine is a primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as a dopaminergic agent, an antiparkinson drug, a NMDA receptor antagonist, a neuroprotective agent and an antidepressant. It is a member of adamantanes and a primary aliphatic amine. It is a conjugate base of a memantinium(1+). It derives from a hydride of an adamantane." +54750751,"1,12-di-L-ascorbyl dodecanedioate is a diester and a member of dicarboxylic acids and O-substituted derivatives. It has a role as a bolaamphiphile. It derives from a L-ascorbic acid and a dodecanedioic acid." +70698270,"4,6-secoangustilobinal A is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid." +16134395,"Daptomycin is a polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue. It has a role as an antibacterial drug, a bacterial metabolite and a member of calcium-dependent antibiotics. It is a lipopeptide, a macrolide, a heterodetic cyclic peptide, a macrocycle and a lipopeptide antibiotic." +90659800,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +50900509,"(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-hemiacetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether." +11870461,Ajmalicine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine. +976,"2-oxopent-4-enoic acid is a 2-oxo monocarboxylic acid. It derives from a pent-4-enoic acid. It is a conjugate acid of a 2-oxopent-4-enoate. It is a tautomer of a 2-hydroxypenta-2,4-dienoic acid." +49852451,"6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine is a dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is an oligosaccharide sulfate and an amino tetrasaccharide. It is a conjugate acid of a 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-)." +52921624,"(20S)-20-(carboxymethyl)oxypregn-4-en-3-one is a steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a steroid acid, a 3-oxo-Delta(4) steroid and a monocarboxylic acid." +54691710,3-hydroxy-4-methylanthranilate is the conjugate base of 3-hydroxy-4-methylanthranilic acid. It is a hydroxybenzoate and an aminobenzoate. It derives from an anthranilate. It is a conjugate base of a 3-hydroxy-4-methylanthranilic acid. +72193638,"(+)-catechin-(4alpha->6)-(+)-gallocatechin is a proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin and a (+)-gallocatechin." +442304,(R)-laudanine is the (R)-enantiomer of laudanine It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-laudanine(1+). It is an enantiomer of a (S)-laudanine. +46878385,D-alanyl-L-alanyl poly(glycerol phosphate)(1-) is the conjugate base of D-alanyl-L-alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a D-alanyl-L-alanyl poly(glycerol phosphate). +3082839,4-chlorobenzoyl-CoA is a chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid It is a member of monochlorobenzenes and a chlorobenzoyl-CoA. It derives from a benzoyl-CoA and a 4-chlorobenzoic acid. It is a conjugate acid of a 4-chlorobenzoyl-CoA(4-). +71728350,"Furano[2'',3'':6,7]aurone is a member of the class of aurones that is aurone with a furan ring fused across positions C-6, and -7. It has a role as a metabolite. It is a member of aurones and a cyclic ketone. It derives from an aurone." +9548601,"5-oxopentanoate is a 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an aldehydic acid anion, an omega-oxo fatty acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 5-oxopentanoic acid." +70678833,"Orbiculin H is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy groups at positions 1 and 8 and furoyloxy groups at positions 6 and 9 (the 1beta,8beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus and exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid." +15938964,Thiamine(1+) triphosphate(4-) is trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a thiamine(1+) triphosphate. +5281505,"Epi-tulipinolide is a germacranolide with formula C17H22O4, originally isolated from Liriodendron tulipifera. It exhibits anti-cancer and anti-oxidant properties. It has a role as an antineoplastic agent, an antioxidant and a plant metabolite. It is a germacranolide and an acetate ester." +45479280,Menaquinol-12 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of twelve isoprenoid units. It has a role as an electron donor. +70678871,Alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. +25010742,N-hydroxypentahomomethionine is an N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N-hydroxypentahomomethioninate. +5323543,"Cratoxyarborenone E is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, isoprenyl groups at positions 4 and 5 and a methoxy group at position 6. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of xanthones and an aromatic ether." +45266596,"Benzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a benzoyl-CoA." +15413,"Methyl tert-butyl ether is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite." +439370,N(6)-hydroxy-L-lysine is the N(6)-hydroxy derivative of L-lysine. It is a hydroxy-L-lysine and a N-hydroxy-alpha-amino-acid. It is a tautomer of a N(6)-hydroxy-L-lysine zwitterion. +49831652,"(E)-1,7-bis(4-hydroxyphenyl)-6-hepten-3-one is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a ketone." +25203490,S-adenosylmethioninaminium is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a sulfonium compound and an ammonium ion derivative. It is a conjugate acid of a S-adenosylmethioninamine. +5734,"Zonisamide is a 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzoxazoles and a sulfonamide." +20839721,"2-hydroxy-6-oxonona-2,4-dienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-nona-2,4-dienoate." +36688185,L-canavanine(1+) is an alpha-amino-acid cation that is the conjugate acid of L-canavanine; major species at pH 7.3. It is a conjugate acid of a L-canavanine and a L-canavanine zwitterion. +57398143,"Preaustinoid A1 is a meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-beta from induced inflammasomes. It has a role as a metabolite, a cysteine protease inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a terpene lactone, a carboxylic ester, a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +52929779,"1-hexadecanoyl-2-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid." +18068,UDP-alpha-D-galactose is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-). +53483954,"Nigerapyrone E is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone." +70678929,Beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is a linear amino trisaccharide comprised of two beta(1->4)-linked galactose residues linked beta(1->3) to N-acetyl-alpha-D-galactosamine. It is an amino trisaccharide and a galactosamine oligosaccharide. +25111665,"Platensimycin B2 is a polycyclic cage that is platensimycin with a 1,3-oxazinane ring fused onto the aromatic ring. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoxazine, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin." +639659,(E)-4-nitrostilbene is a stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group. It has a role as a mutagen. +90659899,"(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-)." +21606142,"Acutoside A is a pentacyclic triterpenoid that is oleanolic acid substituted by a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position O-3. A natural product found in Luffa acutangula and Viola hondoensis. It has a role as a metabolite. It is a disaccharide derivative, a glycoside, a pentacyclic triterpenoid and a monocarboxylic acid. It derives from an oleanolic acid." +69659,1-nitroheptane is a primary nitroalkane that is heptane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a heptane. +86290205,"CIGB-300 is a synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a heterodetic cyclic peptide and a polypeptide." +10037813,"1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-methyl-3-oxodecanoyl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide." +56927739,Pseudaminate is a monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a pseudaminic acid. +13381,1-decene is an alkene that is octadecane containing one double bond at position 1. It has a role as a metabolite. +13854967,"13,14,15,16-tetranorlabdane-8alpha,12,18-triol is a diterpenoid that is 13,14,15,16-tetranorlabdane substituted by hydroxy grousp at positions 8, 12 and 18. It has been isolated from the aerial parts of Crassocephalum mannii and has been shown to exhibit COX-1 and COX-2 activity. It has a role as a plant metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tertiary alcohol, a diterpenoid and a triol." +9793848,"S-nitroso-L-cysteine is an L-cysteine derivative in which the sulfur atom carries a nitroso substituent. A cell-permeable low-molecular-weight nitrosothiol and nitric oxide donor. It has a role as a vasodilator agent, a platelet aggregation inhibitor and a hematologic agent. It is a L-cysteine derivative and a nitrosothio compound." +11388892,Scytalidamide B is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. +10469492,Syn-copalol is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. +5460391,Maleamate is a monocarboxylic acid anion that is the conjugate base of maleamic acid. It is a conjugate base of a maleamic acid. +8491,"2-chloro-4-nitrotoluene is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a member of monochlorobenzenes and a nitrotoluene." +7438,Carveol is a limonene monoterpenoid that is cyclohex-2-en-1-ol substituted by a methyl group at position 2 and a prop-1-en-2-yl group at position 5. It has a role as a volatile oil component and a plant metabolite. +522251,"Carbanolate is a carbamate ester that is phenyl methylcarbamate which is substituted by a chloro group at position 2 and by methyl groups at positions 4 and 5, respectively. It is an insecticide used in the the control of poultry ectoparasites. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an acaricide. It is a member of monochlorobenzenes and a carbamate ester." +86289438,Vancomycin aglycone(1-) is a peptide anion that is the conjugate base of vancomycin aglycone and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a peptide anion and a phenolate anion. It is a conjugate base of a vancomycin aglycone and a vancomycin aglycone zwitterion. +6995517,"3,7-dimethylocta-2,6-dienoate(1-) is major species at pH 7.3. It is an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a monoterpenoid and a polyunsaturated fatty acid anion." +124202388,"N-hydroxy-L-pentahomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxypentahomomethioninate. It is a conjugate base of a N-hydroxy-L-pentahomomethionine." +5946,Tetraethylammonium chloride is a quarternary ammonium chloride salt in which the cation has four ethyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a quaternary ammonium salt and an organic chloride salt. It contains a tetraethylammonium. +82482,4-nitrophenyl alpha-D-xyloside is a xyloside that is alpha-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol. +7027,"D-glucono-1,5-lactone is an aldono-1,5-lactone obtained from D-gluconic acid. It has a role as an animal metabolite and a mouse metabolite. It is a gluconolactone and an aldono-1,5-lactone. It derives from a D-gluconic acid." +91825725,"Chromium trinitrate heptahydrate is a hydrate that is the heptahydrate form of chromium trinitrate. It is a hydrate, a chromium coordination entity and an inorganic nitrate salt. It contains a chromium trinitrate." +65056,"(+)-epicatechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has a role as a metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a gallic acid and a (+)-epicatechin." +44205804,"Icas#9 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#9 and a (4R)-4-hydroxypentanoic acid." +11966165,"(3Z,6Z)-dodecadienoyl-CoA is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a cis,cis-dodeca-3,6-dienoic acid and a coenzyme A. It is a conjugate acid of a (3Z,6Z)-dodecadienoyl-CoA(4-)." +3108,"Dipyridamole is a pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots. It has a role as an adenosine phosphodiesterase inhibitor, an EC 3.5.4.4 (adenosine deaminase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a member of piperidines, a pyrimidopyrimidine, a tertiary amino compound and a tetrol." +45480575,3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 5-phosphate is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. +73697,"Tetracyanoquinodimethane is a quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. It is an alicyclic compound, a nitrile and a quinodimethane. It derives from a p-quinodimethane." +125349,"Corynebactin is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a crown compound, a member of catechols and a macrocyclic lactone." +11867,2-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has a role as a metabolite. It derives from a phenol. +25201573,Histaminium is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine. +439983,(R)-2-amino-4-oxopentanoic acid is a D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is a 2-amino-4-oxopentanoic acid and a D-alanine derivative. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid zwitterion. +136032517,"7,8-dihydroneopterin 2'-phosphate is a pterin phosphate that is 7,8-dihydroneopterin carrying a single monophosphate substituent at position 2'. It is a dihydropterin, a member of neopterins and a pterin phosphate. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 2'-phosphate(2-)." +7253,"Toluquinol is a member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group. It has a role as an angiogenesis inhibitor, an anti-inflammatory agent and a Penicillium metabolite." +23657875,Dihydrogensilicate(2-) is a divalent inorganic anion obtained by removal of two protons from silicic acid. It is a silicate ion and a divalent inorganic anion. It is a conjugate base of a trihydrogensilicate(1-). It is a conjugate acid of a hydrogensilicate(3-). +21778345,"Bromophycolide A is a diterpenoid that is a macrolide isolated from the Fijian red alga Callophycus serratus. It has been found to exhibit moderate cytotoxicity against several human tumour cell lines via specific apotopic cell death. It also displays anti-HIV, antibacterial, antifungal and antimalarial activity. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antifungal agent, an antimalarial and an anti-HIV agent. It is a member of phenols, an organobromine compound, a tertiary alcohol, a diterpenoid and a macrolide." +91828256,Magenta II(1+) is an iminium ion obtained by protonation of the imino group of magenta II free base. It is a conjugate acid of a magenta II free base. +51041990,"5,7,3'-trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone." +23657867,Triphosphate(2-) is a divalent inorganic anion obtained by removal of two protons from triphosphoric acid. It is a triphosphate ion and a divalent inorganic anion. It is a conjugate base of a triphosphate(1-). It is a conjugate acid of a triphosphate(3-). +122164882,"12-oxo-20-hydroxyleukotriene B4 is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-)." +71627166,"(10Z,13Z,16Z)-docosatrienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-docosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoyl-CoA." +102430,"Cerebronic acid is a very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent. It is a straight-chain fatty acid, a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a 2-hydroxytetracosanoate." +528972,Pentacos-1-ene is an alkene that is pentacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It has a role as an animal metabolite. It derives from a hydride of a pentacosane. +20848979,"3-oxochola-4,6-dien-24-oate is a steroid acid anion that is the conjugate base of 3-oxochola-4,6-dien-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxochola-4,6-dien-24-oic acid." +5362792,"(Z)-non-6-en-1-ol is a medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has a role as a flavouring agent, a plant metabolite, a cosmetic and a pheromone. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound." +18392195,Ethyl glucuronide is a beta-D-glucosiduronic acid that is the ethyl derivative of beta-D-glucuronic acid. It has a role as a human urinary metabolite. +9882671,"D-penicillamine disulfide is an organic disulfide consisting of two D-penicillamines joined by a disulfide bond. It is an organic disulfide, a sulfur-containing amino acid and a D-valine derivative." +56649370,"Withalongolide H is a withanolide saponin that consists of withaferin A attached to a alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from the aerial parts of Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a 4-hydroxy steroid, a disaccharide derivative, a delta-lactone, an ergostanoid and an epoxy steroid. It derives from a withaferin A." +105010,"Methoxyfenozide is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and tert-butyl groups respectively. It has a role as an environmental contaminant, a xenobiotic and an insecticide. It is a carbohydrazide and a monomethoxybenzene. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide." +23657823,N-acetyl-L-glutamate(1-) is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-acetyl-L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(2-). +5353365,8-(3-chlorostyryl)caffeine is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has a role as an adenosine A2A receptor antagonist and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a trimethylxanthine and a member of monochlorobenzenes. It derives from a caffeine. +135397984,"3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate is a 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate resulting from the deprotonation of the carboxy group of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid." +10044646,"CT2108B is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, a carboxylic ester, an enone, a cyclic ether, a member of isochromenes and a secondary alcohol." +7311734,2-methylpropanaminium is a primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of a 2-methylpropanamine. +40806707,Testosterone-3-CMO-Hist is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. It derives from a testosterone and a histamine. +7635,2-ethylhexyl acetate is an acetate ester that is hexyl acetate substituted by an ethyl group at position 2. It has a role as a metabolite. It derives from a hexan-1-ol. +476994,"Lamellarin alpha 20-hydrogen sulfate is a heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor. It has a role as a HIV-1 integrase inhibitor. It is an alkaloid, a heterocyclyl sulfate, a delta-lactone and a member of guaiacols. It is a conjugate acid of a lamellarin alpha 20-sulfate(1-)." +24778936,1-oleoyl-2-stearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. +13450,"Terbutryn is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine." +71728427,"(8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid. It is a conjugate base of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid." +70679148,Malonyl-CoA methyl ester(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is a conjugate base of a malonyl-CoA methyl ester. +122391250,Alpha-D-Xyl-(1->3)-beta-D-GlcA-(1->3)-alpha-D-Xyl-(1->3)-beta-D-GlcA is a tetrasaccharide consisting of alternating D-glucuronic acid and D-xylosyl residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a tetrasaccharide. +91862933,Beta-D-Glcp-(1->3)-D-Arap is a glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a D-arabinopyranose. +71627221,"(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-)." +126456471,"(4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid." +70697984,"Platensimycin B4 is a monosaccharide derivative of platensimycin isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of phenols, a monosaccharide derivative, a monocarboxylic acid, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin." +83814,"Biocytin is a monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has a role as a mouse metabolite. It is an azabicycloalkane, a thiabicycloalkane, a member of ureas, a monocarboxylic acid amide, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a biotin." +25201710,D-arabinitol 1-phosphate(2-) is dianion of D-arabinitol 1-phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-arabinitol 1-phosphate. +44123434,"1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-) is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate." +1,O-acetylcarnitine is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It derives from an acetic acid. It is a conjugate base of an O-acetylcarnitinium. +813,"Potassium(1+) is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation." +442757,"Nanaomycin A is a pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis. It has a role as a bacterial metabolite. It is a benzoisochromanequinone, an organooxygen heterocyclic antibiotic, a member of p-quinones and a monocarboxylic acid." +134111,"5-benzyloxybenzylacyclouridine is a benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5. It is a primary alcohol, a benzyl ether and a hydroxyether. It derives from a uracil." +17533,"2,2-bis(4-chlorophenyl)ethanol is a organochlorine compound that is 4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has a role as a xenobiotic metabolite. It is a primary alcohol and a member of monochlorobenzenes. It derives from a 4,4'-dichlorodiphenylmethane." +25202504,"2,6-dichloro-4-hydroxyphenolate is a phenolate anion that is 2,6-dichlorohydroquinone in which the hydroxy group that is ortho to both of the chlorines has been deprotonated. The major species at pH 7.3 It is a conjugate base of a 2,6-dichlorohydroquinone." +91853246,Alpha-L-Fucp-(1->4)-[alpha-D-Glcp-(1->3)]-D-Galp is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-D-Glcp-(1->3)-D-Galp. +91972231,(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid. +11784999,3''-deamino-3''-hydroxykanamycin B is a kanamycin that is kanamycin B in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin B. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin B(4+). +2895,"Cyclobenzaprine is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant, a tranquilizing drug and an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene." +5281680,"Quercetagetin is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It derives from a quercetin." +146170798,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp is a ten-membered branched glucosamine oligosaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other. It is a glucosamine oligosaccharide and an amino decasaccharide. +71581168,N-(2-hydroxyheptadecanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +5459842,"Anthranilate is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid." +5273755,"Eupatilin is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a trimethoxyflavone and a dihydroxyflavone." +71306325,"Myriaporone 3 is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a secondary alcohol, an epoxide, a primary alcohol, a beta-hydroxy ketone and a lactol. It derives from a polyketide." +10909015,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-)." +46878401,Poly(glycerol phosphate) anion macromolecule is the polyanion macromolecule arising from global deprotonation of the phosphate groups of poly(glycerol phosphate). It is an organophosphate oxoanion and a homopolymer macromolecule. It is a conjugate base of a poly(glycerol phosphate) macromolecule. +84800,"Primin is a 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has a role as a hapten, a metabolite, an antimicrobial agent, an antifeedant and an allergen." +70949,"2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite." +637324,Sch 642305 is a macrocyclic lactone isolated from the fermentation broth of the fungal culture Penicillium verrucosum and has been shown to exhibit inhibitory activity against bacterial DNA primase enzyme. It has a role as a Penicillium metabolite and an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a macrocyclic lactone and an enone. +70680369,N-(2-hydroxydocosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +54676541,"1-allyl-4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-phenyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone." +135403797,"Purpurogallin is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene." +91825696,"Beta-D-GalpNAc-(1->4)-D-GlcpNAc6S is an amino disaccharide comprising N-acetyl-beta-D-galactosamine and N-acetyl-6-O-sulfo-D-glucosamine residues linked (1->4). It is an amino disaccharide, an oligosaccharide sulfate, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +98497,"Alpha-campholenaldehyde is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group. It is a constituent of the essential oil extracted from Angasomyrtus salina. It has a role as a fragrance and a plant metabolite. It is a monocyclic compound and an alpha-CH2-containing aldehyde. It derives from an acetaldehyde. It derives from a hydride of a cyclopentene." +91666430,"N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine." +24899660,"7-oxo-3,8,9-trihydroxy staurosporine is a indolocarbazole alkaloid that is staurosporine substituted by hydroxy groups at positions 3, 8 and 9 and an oxo group at position 7. Isolated from Cystodytes solitus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a polyphenol. It derives from a staurosporine." +5280506,"Prostaglandin F2beta is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-)." +389,"Ornithine is an alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5. It has a role as a human metabolite, a Daphnia magna metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate base of an ornithinium(1+). It is a conjugate acid of an ornithinate." +169676,"2',6'-dihydroxy-4'-methoxydihydrochalcone is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has a role as an antiplasmodial drug and a radical scavenger. It is a member of dihydrochalcones, a polyphenol and a monomethoxybenzene. It derives from a dihydrochalcone." +439183,3-phospho-D-glyceric acid is the D-enantiomer of 3-phosphoglyceric acid It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glycerate(3-). +57455225,"10-nonadecenoate is a monounsaturated fatty acid anion that is the conjugate base of 10-nonadecenoic acid. It has a role as a human metabolite. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of a 10-nonadecenoic acid." +53317532,"4',5,7-trihydroxy-3-methoxyflavone-7-O-beta-D-glucopyranoside is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative, a beta-D-glucoside and a glycosyloxyflavone. It derives from a kaempferol." +124202358,Glycerol 1-monomycolate (C80) (Mycobacterium phlei) is a mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is a mycolate ester and a 1-monoglyceride. +135398095,"Dihydroprecondylocarpine acetate is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an acetate ester and an organic cation." +5460936,D-histidinium(2+) is the D-enantiomer of histidinium(2+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-histidinium(1+). It is an enantiomer of a L-histidinium(2+). +9907412,"Spiromesifen is a butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5. It has a role as an insecticide. It derives from a 1,3,5-trimethylbenzene and a 3,3-dimethylbutyric acid." +9777,"Perfluorobutyric acid is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It derives from a butyric acid." +2733526,"Tamoxifen is a tertiary amino compound and a stilbenoid. It has a role as an estrogen receptor antagonist, a bone density conservation agent, an estrogen receptor modulator, an estrogen antagonist, an angiogenesis inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and an antineoplastic agent. It derives from a hydride of a stilbene." +5311501,"WIN 55212-2 is a organic heterotricyclic compound that is 5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole substituted at position 6 by a 1-naphthylcarbonyl group. It has a role as an analgesic, a neuroprotective agent and an apoptosis inhibitor. It is an organic heterotricyclic compound, a member of morpholines, a naphthyl ketone and a synthetic cannabinoid." +439619,3-ethylmalic acid is the 2-hydroxy-3-ethyl derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 3-ethylmalate(2-). +12374,"Hexane-1,6-diol is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a diol and a primary alcohol. It derives from a hydride of a hexane." +53239777,Alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-). +19859,"4-bromo-2-chlorophenol is a halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively. It is a halophenol, a member of monochlorobenzenes and an organobromine compound." +118987340,2-(phosphinatomethylidene)succinate(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is a conjugate base of a 2-(phosphinomethylidene)succinic acid. +135567478,"1-O-{4-O-[4-(trifluoromethyl)benzyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[4-(trifluromethyl)benzyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +90472083,"5-bromo-4-chloro-3-indolyl thymidine 3'-phosphate is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a thymidine 3'-monophosphate." +45934309,CDP-dipalmitoyl-sn-glycerol is a CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a CDP-dipalmitoyl-sn-glycerol(2-). +14408028,(6S)-6-hydroxyheptanoic acid is a 6-hydroxyheptanoic acid that has S configuration at the chiral centre. It is an enantiomer of a (6R)-6-hydroxyheptanoic acid. +11865410,Prostaglandin E1(1-) is conjugate base of prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin E1. +86289255,"1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-O-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate." +122391263,"(2Z,4E)-3-(2-carboxy-1-hydroxyethyl)-2,4-hexadienedioic acid is a tricarboxylic acid that is hexa-2,4-dienedioic acid which is substituted at position 3 by a 2-carboxy-1-hydroxyethyl group (the 2Z,4E isomer; a mixture of isomers at the carbon bearing the alcoholic hydroxy group). It has been produced from trans-caffeic acid using Aspergillus niger, but the conversion rate was increased 3.5 times by using a coculture of Streptomyces coelicolor and Aspergillus niger. It has a role as an Aspergillus metabolite. It is a tricarboxylic acid, a secondary alcohol and an olefinic compound." +3035848,(S)-nicotinium N-alpha-D-glucosiduronate is an N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine. It has a role as a metabolite. It is a N-glycosylpyridine and an iminium betaine. It derives from a (S)-nicotine. +52921816,"(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having six double bonds located at positions 14, 17, 20, 23, 26 and 29 (the 14Z,17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate." +159296,"Adenosine 3',5'-bismonophosphate is an adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an adenosine 3',5'-bismonophosphate(4-)." +21603424,"Ys-IV is a spirostanyl glycoside that is smilagenin attached to a O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an organic heterohexacyclic compound, an oxaspiro compound, a spirostanyl glycoside and a trisaccharide derivative. It derives from a (25R)-5beta-spirostan-3beta-ol." +18818,Sabinene is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite. +129011083,"5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)." +46931116,Berbamuninium(2+) is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of a berbamunine. +129900404,"(3R)-3-hydroxy-2,3-dihydrotabersonine is a monoterpenoid indole alkaloid obtained by formal hydration across the 2,3-double bond of tabersonine. It has a role as a plant metabolite. It is a methyl ester, an organic heteropentacyclic compound, a tertiary alcohol, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It derives from a tabersonine. It is a conjugate base of a (3R)-3-hydroxy-2,3-dihydrotabersoninium." +439874,Alpha-maltose 6'-phosphate is a maltose phosphate having the phosphate group placed at the 6'-position. It has a role as an Escherichia coli metabolite. It derives from a maltose. It is a conjugate acid of an alpha-maltose 6'-phosphate(2-). +5359485,"Alternariol is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and a mycotoxin. It is a benzochromenone and a member of phenols." +45479436,"(9Z,12Z)-hexadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (9Z,12Z)-hexadecadienoic acid. It is a conjugate acid of a (9Z,12Z)-hexadecadienoyl-CoA(4-)." +11302,"5beta-dihydrotestosterone is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid." +5327150,Pyrithiamine pyrophosphate is a pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has a role as an antimicrobial agent. It derives from a pyrithiamine. +6988,P-menth-4(8)-en-3-one is a p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and an enone. +89362940,"(R)-3-hydroxy-4-oxobutanoic acid is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid in which the pro-R hydrogen at position 3 has been replaced by a hydroxy group. It is a 4-oxo monocarboxylic acid, a secondary alcohol, a hydroxyaldehyde and an aldehydic acid. It is a conjugate acid of a (3R)-3-hydroxy-4-oxobutanoate." +9547180,1-myristoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having myristoyl (tetradecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-myristoyl-sn-glycerol 3-phosphate(2-). +70807,"3-(N-morpholino)propanesulfonic acid is a Good's buffer substance, pKa = 7.2 at 20 ℃. It is a member of morpholines, a MOPS and an organosulfonic acid. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholiniumyl)propanesulfonate." +5460320,3-oxododecanoate is a 3-oxo fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-oxolauric acid. +15560094,"(13R)-manoyl oxide is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid." +46173712,N(omega)-(ADP-D-ribosyl)-L-arginine is a L-arginine derivative. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It derives from an ADP-D-ribose. It is a conjugate acid of a N(omega)-(ADP-D-ribosyl)-L-arginine(1-). +468595,"Posaconazole is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of triazoles, a N-arylpiperazine, an organofluorine compound, a member of oxolanes, an aromatic ether, a conazole antifungal drug and a triazole antifungal drug." +4347013,"Acid green 5(2-) is an organosulfonate oxoanion obtained by the removal of two protons from N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium (the free acid form of the biological stain 'acid green 5'). It is a conjugate base of an acid green 5(1+)." +49852358,"(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid." +51351783,Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +14158117,1-O-(4-coumaroyl)-beta-D-glucose is an O-acyl carbohydrate that is beta-D-glucose bearing a 4-coumaroyl substituent at position 1. It derives from a trans-4-coumaric acid. +72203,"Acid fuchsin (free acid form) is an arenesulfonic acid that is 3-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]-6-iminocyclohexa-1,4-diene-1-sulfonic acid in which the hydrogens ortho to the amino functions are replaced by phenyl groups. The disodium salt is the biological stain 'acid fuchsin'. It is an arenesulfonic acid, an imine and a primary arylamine. It is a conjugate acid of an acid fuchsin(2-)." +9547119,"1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an octadecanoic acid. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)." +86289830,"Bhas#42 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,22R)-3,22-dihydroxytricosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,22R)-3,22-dihydroxytricosanoic acid." +70697824,"Dehydrodiconiferyl dibenzoate is a lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a lignan, a benzoate ester, a member of phenols, an aromatic ether and a member of 1-benzofurans." +132282522,"17S,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid." +57339221,N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the three amino groups of N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine; major species at pH 7.3. It is a conjugate acid of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine. +40561613,(4S)-4-hydroxy-L-isoleucine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine. +70680340,"D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid is a pentacyclic triterpenoid that belongs to the group of D:C-friedooleanane type triterpenoids. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid." +27284,"Iron(2+) is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor." +16755635,Dipicolinate(1-) is a carboxypyridinecarboxylate that is the conjugate base of dipicolinic acid. It is a conjugate base of a dipicolinic acid. It is a conjugate acid of a dipicolinate(2-). +9848818,"Tauroursodeoxycholic acid is a bile acid taurine conjugate derived from ursoodeoxycholic acid. It has a role as a human metabolite, an anti-inflammatory agent, a neuroprotective agent, an apoptosis inhibitor, a cardioprotective agent and a bone density conservation agent. It derives from an ursodeoxycholic acid. It is a conjugate acid of a tauroursodeoxycholate." +46833962,"Palmariol B is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1, chloro group at position 2, hydroxy groups at positions positions 3 and 7, and by a methoxy group at position 9. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a benzochromenone, an aromatic ether, an organic hydroxy compound, a delta-lactone and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one." +5364919,"(Z)-2-penten-1-ol is a 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents. It has a role as a human metabolite, a fragrance, a plant metabolite, an insect attractant, a flavouring agent and a mammalian metabolite. It is a 2-penten-1-ol and a volatile organic compound." +73890923,"HA15 is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)naphthalene-1-sulfonic acid with the aniline nitrogen of 3-(2-acetamido-1,3-thiazol-4-yl)aniline. It has been reported that by triggering an endoplasmic reticulum (ER) stress response, HA15 can reduce the viability of melanoma cells without being toxic to normal cells. It has a role as an antineoplastic agent. It is a sulfonamide, a member of 1,3-thiazoles, a member of acetamides, a tertiary amino compound, an aminonaphthalene and a biaryl." +53356696,"Cis-heme d hydroxychlorin gamma-spirolactone methyl ester is a carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, an oxaspiro compound and a methyl ester. It derives from a cis-heme d hydroxychlorin gamma-spirolactone and a methanol." +91861255,Beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. +6918889,"4-acetamidobenzoate is an amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-acetamidobenzoic acid." +29435,"Duvoglustat is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-HIV agent, an anti-obesity agent, a bacterial metabolite, a hypoglycemic agent, a hepatoprotective agent and a plant metabolite." +70789044,Ins-1-P-Cer(d20:0/18:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-). +11957547,"(2R,3S)-EHNA hydrochloride is a hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It contains a (2R,3S)-EHNA(1+)." +6957646,Ent-diltiazem(1+) is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has a role as a potassium channel blocker. It is a conjugate acid of an ent-diltiazem. It is an enantiomer of a diltiazem(1+). +22576,"Cyclobenzaprine hydrochloride is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and an antidepressant. It contains a cyclobenzaprine. It derives from a hydride of a dibenzo[a,d][7]annulene." +6918606,"Isavuconazonium is an organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agent." +5460291,Aldehydo-L-arabinose is the open-chain aldehyhde form of L-arabinose. It is a L-arabinose and an aldehydo-arabinose. It is an enantiomer of an aldehydo-D-arabinose. +11343137,"Mertansine is an organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal N-acetyl group is replaced by a sulfanylmethyl group. It has a role as an antineoplastic agent and a tubulin modulator. It is an alpha-amino acid ester, a carbamate ester, an epoxide, an organic heterotetracyclic compound, an organochlorine compound, a thiol and a maytansinoid. It derives from a maytansine." +11184826,"(4aS,10bR)-noroxomaritidine is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound, a member of phenols, an enone, a cyclic ketone, a bridged compound and a tertiary amino compound. It is a conjugate base of a (4aS,10bR)-noroxomaritidine(1+). It is an enantiomer of a (4aR,10bS)-noroxomaritidine." +4971,"Protoporphyrin is a cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has a role as a photosensitizing agent, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinate and a protoporphyrin(2-)." +102571764,"5(S),15(R)-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(R)-DiHETE." +86289261,1-arachidonoylglycerone 3-phosphate is a 1-acylglycerone 3-phosphate in which the acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoylglycerone 3-phosphate(2-). +331783,"Rocaglamide is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an antileishmanial agent. It is an organic heterotricyclic compound, a monomethoxybenzene and a monocarboxylic acid amide." +92136136,2-hydro-beta-NADP(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NADP. +52937070,"Microdiplodiasol is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4, 8 and 9a, a hydroxymethyl group at position 6 and a methyl group at position 4a. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of xanthones, a member of phenols, a member of benzyl alcohols, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +25164096,"ATTO 425-2 is a member of 7-aminocoumarins, a dicarboxylic acid monoester, an ethyl ester and an organic heterotricyclic compound. It has a role as a fluorochrome." +9840816,"Monacolin J acid is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It derives from a monacolin J. It is a conjugate acid of a monacolin J carboxylate." +134692073,Ganglioside GM2 (5:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is pentanoyl. A synthetic modification of the natural ganglioside GM2. +656516,"(R)-amygdalin is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It derives from a (R)-mandelonitrile." +10007022,"Gelsemiol-6'-trans-caffeoyl-1-glucoside is a iridoid monoterpenoid isolated from the aerial parts of Verbena litoralis and shown to possess stimulating effects on nerve growth factor. It has a role as a metabolite and a nerve growth factor stimulator. It is an iridoid monoterpenoid, a monoterpene glycoside, a cinnamate ester, a gamma-lactone and a beta-D-glucoside. It derives from a trans-caffeic acid." +6439179,"(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid bearing an additional 17-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate." +448812,"Eptifibatide is a synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures. It has a role as a platelet aggregation inhibitor and an anticoagulant. It is an organic disulfide, a macrocycle and a homodetic cyclic peptide." +50909845,Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is a glucosamine oligosaccharide and an amino hexasaccharide. +3151,"Domperidone is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine." +54669753,"(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is an ether, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol." +6328143,"Polonium atom is a radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia). It is a chalcogen and a metal atom." +90659850,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid. +5282612,"28-methyltriacontanoic acid is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid." +24644,"Magnesium dichloride hexahydrate is a hydrate that is the hexahydrate form of magnesium dichloride. It is a hydrate, a magnesium halide and an inorganic chloride. It contains a magnesium dichloride." +40490645,"20-HETE(1-) is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-HETE." +15970,2-thienylacetic acid is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a thien-2-ylacetate. +2749,"Ciclopirox is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug." +4105309,"2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid. It is a conjugate base of a primuline (acid form)." +11634458,"Eribaxaban is a member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a serine protease inhibitor. It is a pyridone, a secondary carboxamide, a member of ureas, a member of monochlorobenzenes, a member of pyrrolidines and a member of monofluorobenzenes." +49852417,"Ac-Cha-Gpg-Disc-Nle-betaPhPro-[S(oxaz)L]-NMe2 is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." +215,Aminoacetone is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It derives from an acetone. It is a conjugate base of an ammonioacetone. +70697788,"Sibiskoside is a monoterpene glycoside that is geraniol-5,10-olide glycosylated at position 1 by a beta-D-glucopyranosyl group. Isolated from the aerial parts of Sibiraea angustata, it exhibits anti-obesity activity. It has a role as a metabolite and an anti-obesity agent. It is a monoterpene glycoside, a monosaccharide derivative, a gamma-lactone, a terpene lactone and a beta-D-glucoside." +25202681,Oxidized Cypridina luciferin(1+) is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of an oxidized Cypridina luciferin. +17110,"1-dodecylguanidine acetate is an acetate salt resulting from the reaction of equimolar amounts of 1-dodecylguanidine and acetic acid. It is used as a fungicide to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antibacterial agent and an antifungal agrochemical. It is an acetate salt and an aliphatic nitrogen antifungal agent. It contains a 1-dodecylguanidine(1+)." +11294,"Malachite green is an organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture. It has a role as a fluorochrome, a histological dye, an antifungal drug, a carcinogenic agent, a teratogenic agent, an environmental contaminant and an antibacterial agent. It contains a malachite green cation." +245468,"6,7-didehydro-17beta-estradiol is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an androstane." +1757003,Pseudoionone is a terpene ketone derived from ring cleavage of the apo carotenoid beta-ionone. It has a role as a fragrance. It derives from a beta-ionone. +184679,"Desmethylnaproxen sulfate is a member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite and a fungal xenobiotic metabolite. It is an aryl sulfate, a member of naphthalenes and a monocarboxylic acid. It derives from a naproxen. It is a conjugate acid of a desmethylnaproxen sulfate anion." +445212,"1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a carbobicyclic compound, a primary alcohol, a secondary alcohol, a C-glycosyl pyrimidine and a pyrimidone. It derives from a thymine." +9543276,2-methylhexanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2-methylhexanoyl-CoA(4-). +122391309,"(8Z,12E,14Z)-11-hydroperoxyicosatrienoate is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid." +52914324,"SG85 is a secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a benzyl ester, an ether, an ethyl ester, a L-serine derivative, a L-phenylalanine derivative, a member of pyrrolidin-2-ones, an enoate ester and a secondary carboxamide." +4762,Phenmetrazine is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine. +498034,Propane-2-sulfonate is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid. It has a role as a xenobiotic. It is a conjugate base of a propane-2-sulphonic acid. +641605,"(2S,3S)-trans-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of D-tartaric acid. It derives from a ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-trans-fertaric acid." +53356747,"Ins-1-P-Cer(t20:0/2,3-OH-26:0) is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid." +5387771,"3,4-dimethoxycinnamyl acetate is an acetate ester that is cinnamyl acetate substituted by methoxy groups at positions 3' and 4' respectively. It is an acetate ester and a dimethoxybenzene." +168989,"6,7-dimethyl-8-(1-D-ribityl)lumazine is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has a role as an Escherichia coli metabolite and a cofactor. It derives from a lumazine and a ribitol. It is a conjugate acid of a 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-)." +86289186,"(21Z,24Z,27Z,30Z)-hexatriacontatetraenoate is a hexatriacontatetraenoate that is the conjugate base of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid." +24934,Disodium selenite is an inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. It has a role as a nutraceutical. It is a selenite salt and an inorganic sodium salt. +4873,Potassium chloride is a metal chloride salt with a K(+) counterion. It has a role as a fertilizer. It is a potassium salt and an inorganic chloride. +4528,"Nomifensine is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has a role as a dopamine uptake inhibitor." +44140629,"6-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester is a fluorescein compound having chlorine substituents in the 2'-, 4-, 4'-, 5'-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein." +5280557,Decaprenol phosphate is a polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of a decaprenol phosphate(2-). +24775137,"Gelomulide M is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an abietane diterpenoid, an acetate ester, an epoxide and an organic heteropentacyclic compound." +86583412,1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 36:2(1-) that is the conjugate base of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine. +118797947,N-hexadecanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexadecanoic acid. +122706397,(2R)-ibuprofenoyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3. +131953109,"All-trans-4,18-dihydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-4,18-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,18-dihydroxyretinoic acid." +52937879,"(+)-jasplakinolide W is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of catechols, a cyclodepsipeptide, a member of indoles and an organobromine compound." +2361,"Beta-naphthoflavone is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an extended flavonoid, an organic heterotricyclic compound and a naphtho-gamma-pyrone." +78076,5-acetylamino-2-nitrobenzoic acid is an amidobenzoic acid that is benzoic acid substituted by an acetoamido group at position 5 and a nitro group at position 2 respectively. It is an amidobenzoic acid and a C-nitro compound. +5485207,Glucobrassicanapin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of a glucobrassicanapin(1-). +5788,4-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It derives from a salicylic acid. +131953096,"5,6-epoxyretinoate is a monocarboxylic acid anion that is the conjugate base of 5,6-epoxyretinoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a 5,6-epoxyretinoic acid." +5284429,Nickel sulfate hexahydrate is a hydrate that is the hexahydrate of nickel sulfate. It has a role as a sensitiser. It contains a nickel sulfate. +54675772,"5-(2'-formylethyl)-4,6-dihydroxypicolinic acid is a pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively. It is a pyridinemonocarboxylic acid, a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-formylethyl)-4,6-dihydroxypicolinate." +7485,4-nitroanisole is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group. +135563710,"3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one(1-) is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is an organic anion and a naphtho-gamma-pyrone. It is a conjugate base of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one." +91849039,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glc-OH is a glycosyl alditol consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucitol joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a lactitol, a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->3)-beta-D-Galp." +20689,Butyrylthiocholine is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity. +10027372,"N-arachidonoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has a role as a human metabolite, a signalling molecule, an antioxidant, an anti-inflammatory agent, an anticonvulsant, a capsaicin receptor antagonist and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a member of phenols and a N-acylserotonin. It derives from an arachidonic acid." +21630005,"Tanegool is a lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, an oxolane and a member of guaiacols." +3080702,2'-(5-phosphoribosyl)-5'-AMP is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent. Monomer unit of poly(ADP-Rib) [poly(adenosine diphosphate ribose)]. +122164875,"10,11-dihydro-20,20-dihydroxyleukotriene B4(1-) is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3." +121596212,[Hyp(3)]-bradykinin(2+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin. +71464677,Cys-Met-Met-Met is a tetrapeptide composed of one L-cysteine and three L-methionine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine and a L-methionine. +49800176,"Tricin 5-O-beta-D-glucoside is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a dihydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin." +10820359,Tolybyssidin A is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as a bacterial metabolite and an antifungal agent. +71464640,Lys-Met-Met-Met is a tetrapeptide composed of L-lysine and three L-methionine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine and a L-methionine. +24892745,"Deoxylimonoic acid D-ring-lactone is a limonoid, a lactone, a dicarboxylic acid, a member of furans and a primary alcohol. It is a conjugate acid of a deoxylimononate D-ring-lactone(2-)." +2733502,"Potassium 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide is a potassium salt having 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide as the counterion. It has a role as a radical scavenger and an apoptosis inhibitor. It is a potassium salt and an organic radical. It contains a carboxylato-PTIO." +23665411,Tolmetin sodium is an organic sodium salt that is the monosodium salt of tolmetin. Used in the form of its dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a tolmetin(1-). +46173176,"(E)-hexadec-2-enoyl-CoA(4-) is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a hexadecenoyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of an (E)-hexadec-2-enoyl-CoA." +5281069,"Clemastine fumarate is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It contains a clemastine." +71464520,"Ala-Leu-Thr-Gln is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-glutamine." +1365101,"Optovin is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of pyrroles, a member of pyridines, an olefinic compound and a thiazolidinone. It derives from a rhodanine." +91828221,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino octasaccharide in which an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide chain and a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl chain are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is a glucosamine oligosaccharide and an amino octasaccharide. +71464633,"Asp-Pro-Ser-Ser is a tetrapeptide composed of L-aspartic acid, L-proline and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-proline and a L-serine." +5396641,"C3-oxacyanine cation is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion." +25150860,"DTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-)." +135563686,"N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with the amino group of (2S)-hydroxyglycine. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate." +9548607,"3alpha,7alpha,12beta-trihydroxy-5beta-cholanate is a bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid." +156126,L-vinylglycine is a non-proteinogenic L-alpha-amino acid with a structure in which a vinyl group is bonded to the alpha-carbon of glycine. It has a role as an EC 4.4.1.14 (1-aminocyclopropane-1-carboxylate synthase) inhibitor. It is a glycine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-vinylglycine zwitterion. +38854,"Metamitron is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide." +5283191,"12(S)-HEPE is a 12-HEPE that consists of (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the 12-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite, a mouse metabolite and a rat metabolite." +91859292,Alpha-L-Fucp-(1->3)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucopyranoside. It derives from an alpha-L-fucose and a beta-D-glucose. +8163,Undecan-2-one is a dialkyl ketone with methyl and nonyl as the two alkyl groups. It has a role as a rodenticide and a plant metabolite. It is a dialkyl ketone and a methyl ketone. +49852313,"D-ribose 1,5-bisphosphate(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 1,5-diphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 1,5-bisphosphate." +49792029,"Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0)." +6451164,"Rilpivirine is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a nitrile and an aminopyrimidine. It is a conjugate base of a rilpivirine(1+)." +5283136,"11-trans-LTE4 is a leukotriene that is the 11-trans-isomer of leukotriene E4. It has a role as a metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid." +23615403,L-xylulose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-xylulose 5-phosphate. +74318,Fluoren-9-ol is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). It has a role as an animal metabolite. It is a member of hydroxyfluorenes and a secondary alcohol. +1103,"Spermine is a polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+)." +25244704,3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as octaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate. +126456527,"5-[(9Z)-octadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-octadecenoyloxy]octadecanoic acid." +68152,3-hydroxypropionic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 3-hydroxy monocarboxylic acid and an omega-hydroxy fatty acid. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxypropionate. +71296148,1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine. +90658756,"3,22-dioxochol-4-en-24-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,22-dioxochol-4-ene-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,22-dioxochol-4-en-24-oyl-CoA." +86290090,"Pent-2-enoyl-CoA(4-) is a 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a pent-2-enoyl-CoA." +3014019,3-oxopimelic acid is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. It derives from a pimelic acid. +91972284,Alpha-mycolate type-3 (V') is the conjugate base of alpha-mycolic acid type-3 (V'). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and another distal cis-cyclopropyl group in the meromycolic chain. +71448990,"Tetranorbiotin is a member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer). It is an azabicycloalkane, a monocarboxylic acid, a thienoimidazole, a thiabicycloalkane and a member of ureas." +54691355,"5,6-dihydroxyindole-2-carboxylate is an indolecarboxylate and a dihydroxyindole. It has a role as a human metabolite. It is a conjugate base of a 5,6-dihydroxyindole-2-carboxylic acid. It is a conjugate acid of a 5,6-dioxidoindole-2-carboxylate." +70698359,"Alpha-Neup5Ac-(2->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +439435,"3-(3,4-dihydroxyphenyl)lactic acid is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate." +64143,"Nelfinavir is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It is a member of benzamides, a member of phenols, an aryl sulfide, a secondary alcohol, a tertiary amino compound and an organic heterobicyclic compound. It is a conjugate base of a nelfinavir(1+)." +15942893,17-O-acetylajmaline is an acetate ester and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a 17-O-acetylajmalinium. +36402,"2,3,5,6-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6. It is a tetrachlorobiphenyl and a tetrachlorobenzene." +4283,"N(1),N(12)-diethylspermine is a substituted spermine that is spermine in which a hydrogen attached to each of the primary amino groups has been replaced by an ethyl group. It has a role as an antineoplastic agent. It is a substituted spermine, a tetramine, a polyazaalkane and a secondary amino compound." +5280877,"20-hydroxy-20-oxoleukotriene B4 is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-)." +444485,"3'-dephospho-CoA is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a 3'-dephospho-CoA(2-)." +54238576,"Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide comprised of two beta-D-galactose residues linked (1->4), with the one at the reducing end being linked (1->4) to an N-acetyl-D-glucosamine residue. It is an amino trisaccharide and a glucosamine oligosaccharide." +24755547,"Glycidyl 2,2-dinitropropyl formal is a C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other. It is a C-nitro compound, an epoxide and an acetal. It contains a glycidyl group. It derives from a methanediol." +118797928,"4-hydroxy-2-methyl-3-oxo-[(2E,6E)-farnesyl]-3,4-dihydroquinoline-1-oxide is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone." +53477632,"7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether and a monocarboxylic acid amide." +135398641,"Inosine is a purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines D-ribonucleoside and a member of inosines. It derives from a hypoxanthine and a ribofuranose." +54735473,L-ascorbate 6-phosphate(3-) is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3. It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a L-ascorbic acid 6-phosphate. +1549144,"(R)-lipoate is a lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a (R)-lipoic acid." +5280720,"13(S)-HPODE is the (S)-enantiomer of 13-HPODE It has a role as a human metabolite. It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(S)-HPODE(1-). It is an enantiomer of a (13R)-HPODE." +135886628,Pheophytin a(1-) is a cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of pheophytin a. Major species at pH 7.3 It is a conjugate base of a pheophytin a. +71627277,"Aclacinomycin Y(1+) is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin Y and an aclacinomycin Y zwitterion." +5282138,"Cilnidipine is a diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive. It has a role as a calcium channel blocker, an antihypertensive agent and a cardiovascular drug. It is a dihydropyridine, a 2-methoxyethyl ester and a C-nitro compound." +6251,"D-mannitol is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes." +53239755,"Alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively. It is an amino trisaccharide and a glucosamine oligosaccharide." +44263832,4-O-phosphohygromycin B is an aminoglycoside phosphate and an ortho ester. It derives from a hygromycin B. It is a conjugate base of a 4-O-phosphohygromycin B(1+). +72193709,2''-O-acetyl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-acetyl-D-ribofuranos-5-yl as the sugar component. It is a conjugate acid of a 2''-O-acetyl-ADP-D-ribose(2-). +56936586,"1-tetradecanoyl-2,3-dioleoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/18:1/18:1)." +21145042,"5-acetamidopentanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-acetamidopentanoic acid." +52921802,"(11Z,14Z,17Z,20Z)-hexacosatetraenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 11, 14, 17 and 20 (the 11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoate." +45266823,"E. coli strain F2513 LPS core oligosaccharide is a branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470." +132282139,Oscr#17-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#17. It derives from an oscr#17. It is a conjugate acid of an oscr#17-CoA(4-). +20847645,"(2E,4E,6E,8E,10E)-octadecapentaenoic acid is a polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer). It has a role as a human blood serum metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid." +208947,"Fabesetron is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has a role as an antiemetic and a serotonergic antagonist. It is a member of imidazoles and an organic heterotricyclic compound." +7015684,Epsilon-(gamma-glutamyl)lysine dizwitterion is an L-alpha-amino acid zwitterion that is the dizwitterionic form of epsilon-(gamma-glutamyl)lysine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It is a tautomer of an epsilon-(gamma-glutamyl)lysine. +22600106,Meta-hydroxyphenylhydracrylic acid is a hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has a role as a human xenobiotic metabolite. It is a hydroxy monocarboxylic acid and a member of phenols. It derives from a propionic acid. +10314080,"12(S)-HETrE is a HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has a role as a human xenobiotic metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HETrE(1-)." +71728345,"Asperentin-8-methyl ether is a member of the class of isocoumarins that is asperentin in which the hydroxy group at position 8 has been replaced by a methoxy group. It is a fungal metabolite isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of isocoumarins, a member of phenols, an aromatic ether and a member of pyrans. It derives from an asperentin." +518605,Diarsenic trioxide is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has a role as an insecticide and an antineoplastic agent. +86289553,10-hydroperoxy-8E-octadecenoate is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is a hydroperoxy fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of a 10-hydroperoxy-8E-octadecenoic acid. +441351,"Rocuronium bromide is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent and a muscle relaxant. It is an organic bromide salt and a quaternary ammonium salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane." +49787001,"L-adenosylselenomethionine is a selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium. It has a role as a mouse metabolite. It is a member of adenosines, a member of selenomethionines and an organic cation. It is a tautomer of a L-adenosylselenomethionine zwitterion." +70678956,"Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino hexasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear pentasaccharide. It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide." +11966201,"Trans-2-heptadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-heptadecenoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-heptadecenoyl-CoA(4-)." +15938965,"Adenosine 5'-monophosphate(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of adenosine 5'-monophosphate (AMP). It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an adenosine 5'-monophosphate." +91855310,"Alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a glucosamine oligosaccharide consisting of 2-acetamido-alpha-D-glucopyranose and 2-acetamido-beta-D-glucopyranose joined together in sequence by a 1->4 glycosidic bond. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide." +446378,"Thapsigargin is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has a role as an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a calcium channel blocker. It is a sesquiterpene lactone, an organic heterotricyclic compound and a butyrate ester." +5282283,"1-palmitoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol with palmitoyl as the 1-acyl group and oleoyl as the 2-acyl group. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-palmitoyl-sn-glycerol." +34756,"S-adenosyl-L-methionine is a sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine. It has a role as a coenzyme, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, a Mycoplasma genitalium metabolite and a cofactor. It is a conjugate acid of a S-adenosyl-L-methioninate. It is a tautomer of a S-adenosyl-L-methionine zwitterion." +14167253,"24-hydroxy-beta-amyrin is a pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13. It derives from a beta-amyrin. It derives from a hydride of an oleanane." +31253,"Beta-myrcene is a monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. It has a role as a plant metabolite, an anti-inflammatory agent, an anabolic agent, a fragrance, a flavouring agent and a volatile oil component." +71768133,(S)-2-hydroxyhexadecanoate is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate. +352019,1-methylhistidine is a methylhistidine in which the methyl group is located at N-1. It has a role as a human urinary metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 1-methylhistidine zwitterion. +51763,Apraclonidine hydrochloride is the hydrochloride salt of apraclonidine. It has a role as an alpha-adrenergic agonist and an antiglaucoma drug. It contains an apraclonidine. +16755639,"Sarcosinium is an alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group. It has a role as a human metabolite. It is a conjugate acid of a sarcosine." +76959747,"6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has S configuration. It is an enantiomer of a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid." +135409439,"Alizarin blue is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has a role as an acid-base indicator. It is an organic heterotetracyclic compound, a member of phenols and a member of p-quinones." +119440,Ethoxide is an organic anion that is the conjugate base of ethanol. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an ethanol. +717531,"3,4-dimethoxycinnamic acid is a methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively. It derives from a trans-cinnamic acid." +25181190,"Jaspamide P is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and an ether." +86289747,"15-ketoprostaglandin F1alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-ketoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 15-ketoprostaglandin F1alpha." +25271602,3-oxohexacosanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a hexacosanoyl-CoA and a 3-oxohexacosanoic acid. It is a conjugate acid of a 3-oxohexacosanoyl-CoA(4-). +16755626,(R)-4'-phosphopantothenate(2-) is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(1-). It is a conjugate acid of a (R)-4'-phosphonatopantothenate(3-). +71581115,"Beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a beta-D-Glc-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)." +10676014,1-palmitoyl-2-lauroyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a phosphatidylcholine 28:0 and a dodecanoate ester. It derives from a hexadecanoic acid. +71306353,"2,6-dimethyldeca-2,4,6,8-tetraenedial is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 13-positions. It is a dialdehyde, an enal and an apo carotenoid." +52937781,"(+)-jasplakinolide Z3 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a depsipeptide, a member of indoles, an organobromine compound and an ethyl ester." +3730,"Iohexol is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide." +10214,"3'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It derives from a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-)." +12547,"C21-steroid is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure." +91826592,"3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid." +53262298,Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched seven-membered glucosamine oligosaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. +78357808,"HG-9-91-01 is a member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has a role as an antineoplastic agent and a salt-inducible kinase 2 inhibitor. It is a dimethoxybenzene, an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a secondary amino compound and a member of phenylureas." +86289911,"1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol) is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-)." +145946112,"6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]uracil is a nucleobase analogue that is uracil substituted with a methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil." +135480133,"N(2),N(2),N(7)-trimethylguanosine 5'-phosphate is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-monophosphate. It is a guanosine 5'-phosphate and an ammonium betaine. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-)." +10887728,"Esculeoside A is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a saponin, a steroid alkaloid, an azaspiro compound, an oxaspiro compound and a steroid saponin." +44224049,L-galactose 1-phosphate is a galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has a role as a fundamental metabolite. It derives from a L-galactopyranose. It is a conjugate acid of a L-galactose 1-phosphate(2-). +24778625,"1-tetradecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:3 in which the acyl groups at positions 1 and 2 are tetradecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 32:3 and a tetradecanoate ester. It derives from an alpha-linolenic acid." +25245707,"2-carboxylato-cis,cis-muconate(3-) is tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 2-carboxy-cis,cis-muconic acid." +443958,"Amcinonide is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane." +6280477,"Merocyanine 540 anion is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles." +62667,"Potassium aluminium sulfate dodecahydrate is a hydrate resulting from the the formal combination of anhydrous potassium aluminium sulfate with 12 mol eq. of water. It has a role as an astringent, a flame retardant and a mordant. It is a hydrate, an aluminium salt, a metal sulfate and a potassium salt. It contains an aluminium(3+) and a potassium aluminium sulfate." +5910,(+)-pilocarpine is the (+)-enantiomer of pilocarpine. It has a role as an antiglaucoma drug. It is an enantiomer of a (-)-pilocarpine. +6603799,"(S)-SKF 38393 is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the S-enantiomer of SKF 38393. It is a conjugate base of a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393." +71768069,"Chaetoglobosin A is a cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone." +442048,"Isopimaric acid is a diterpenoid, a carbotricyclic compound and a monocarboxylic acid. It is a conjugate acid of an isopimarate. It derives from a hydride of an isopimara-7,15-diene." +161605,2'-O-methyladenosine 5'-monophosphate is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate. +9942112,"Sulfur-33 atom is the stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2." +135422373,"Naphthalene blue black CS (acid form) is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and (p-sulfophenyl)azo groups, respectively. The trisodium salt is the histological dye 'naphthalene blue black CS'. It has a role as a fluorochrome and a histological dye. It is a C-nitro compound, an aminonaphthalenesulfonic acid, a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate." +25201793,Quinolin-4(1H)-one-3-olate is conjugate base of 3-hydroxyquinolin-4(1H)-one arising from deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3-hydroxyquinolin-4(1H)-one. +2762683,Tetramethylrhodamine ethyl ester(1+) is an organic cation resulting from the conversion of the carboxylate group of tetramethylrhodamine to the corresponding ethyl ester. It has a role as a fluorochrome. It is an organic cation and a xanthene dye. It derives from a tetramethylrhodamine. +25227595,"Neopyrrolomycin B is a member of the class of trichlorophenols that is 3,4,5-trichlorophenol substituted by a 2,3,4-trichloro-1H-pyrrolyl moiety at position 2. It is isolated from the fermentation broth of Streptomyces and exbits broad-spectrum antibacterial activity against a panel of pathogens including variety of drug-susceptible and drug-resistant phenotypes. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a member of pyrroles and a member of trichlorophenols." +56927902,"Beta-D-IdopA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp is an amino hexasaccharide comprising an iduronic acid residue, an acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue, and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway." +5281517,Trans-beta-farnesene is a beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has a role as an alarm pheromone and a metabolite. +52921815,"(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid is a very long-chain omega-3 fatty acid that is triacontahexaenoic acid having six double bonds located at positions 12, 15, 18, 21, 24 and 27 (the 12Z,15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate." +10843319,"Ternatin C5 is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a ternatin C5(2-)." +10071196,"Pimavanserin is a member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a 5-hydroxytryptamine 2A receptor inverse agonist and a serotonergic antagonist. It is a member of ureas, a member of piperidines, a member of monofluorobenzenes, an aromatic ether and a tertiary amino compound. It is a conjugate base of a pimavanserin(1+)." +10462221,3-hydroxy-3-butenoic acid is a 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid. It is a 3-hydroxymonocarboxylic acid and an enol. It is a tautomer of an acetoacetic acid. +10376935,"CAF-603 is a sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture broth of Gliocladium virens and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a tertiary alcohol." +3034382,Rac-6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid is a racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid. It is the minor component of the herbicide imazamethabenz. It contains a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid and a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid. +129626610,"23-acetoxysoladulcidine is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an azaspiro compound, an oxaspiro compound, a 3beta-hydroxy steroid, an acetate ester and an organic heterohexacyclic compound." +5017639,"Thiophene-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid." +45266819,"Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is a pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope." +88366,"2,6-dichlorohydroquinone is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 6. It is a conjugate acid of a 2,6-dichloro-4-hydroxyphenolate." +135413551,"Pirazofurin is a C-glycosyl compound that is 4-hydroxy-1H-pyrazole-5-carboxamide in which the hydrogen at position 3 has been replaced by a beta-D-ribofuranosyl group. It has a role as an antineoplastic agent, an antimetabolite, an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor and an antimicrobial agent. It is a C-glycosyl compound and a member of pyrazoles. It derives from a beta-D-ribose." +46878521,"3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate is the conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid." +11672491,"Pimavanserin tartrate is a tartrate salt that is the hemitartrate salt of pimavanserin. An atypical antipsychotic that is used for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a serotonergic antagonist and a 5-hydroxytryptamine 2A receptor inverse agonist. It contains a pimavanserin(1+)." +9543105,"2,4-dichlorobenzoyl-CoA is a dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and a 2,4-dichlorobenzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoyl-CoA(4-)." +7076347,"Cyclo(L-phenylalanyl-L-leucyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has a role as a metabolite." +86290103,"Metazachlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a monocarboxylic acid and an aromatic amide." +71627219,"(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-)." +25200878,"N-(indol-3-ylacetyl)glutaminate is a monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a N-(indol-3-ylacetyl)glutamine." +491708,"Cytonic acid A is a benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a member of resorcinols, a benzoate ester and a monohydroxybenzoic acid. It derives from an olivetolic acid." +44593364,"Salaspermic acid is a hexacyclic triterpenoid that is D:A-friedooleanan-29-oic acid substituted by a hydroxy group at position 3 and an epoxy group across positions 3 and 24 (the (3beta,20alpha stereoisomer). Isolated from Salacia macrosperma and Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a hexacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane." +1140,"Toluene is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes." +11837140,"Halicin is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a member of thiadiazoles, a member of 1,3-thiazoles, a primary amino compound, a C-nitro compound and an organic sulfide." +152955,D-lyxonic acid is a lyxonic acid that has D-configuration. It has a role as a plant metabolite. It is a conjugate acid of a D-lyxonate. It is an enantiomer of a L-lyxonic acid. +52921581,Phaseic acid anion is a monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3. It is a conjugate base of a phaseic acid. +82146,"Bexarotene is a retinoid, a member of benzoic acids and a member of naphthalenes. It has a role as an antineoplastic agent." +21125569,DADP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dADP. +25243905,"P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-) is tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate." +18766914,"3,4,5-trimethoxybenzyl isothiocyanate is a member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is an isothiocyanate and a member of methoxybenzenes." +25164064,ATTO 635-2 is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 635-2(1+). +21593622,"Steviolmonoside is a beta-D-glucoside resulting from the formal condensation the tertiary allylic hydroxy group of steviol with beta-D-glucopyranose. It is a beta-D-glucoside, a monocarboxylic acid, a tetracyclic diterpenoid, a bridged compound, an ent-kaurane diterpenoid and a diterpene glycoside. It derives from a steviol. It is a conjugate acid of a steviolmonoside(1-)." +12986,2-methyl-1-pentene is an alkene that is pent-1-ene carrying a methyl group at position 2. It has a role as a human metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a pentane. +5281127,Vaccenic acid is an octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations. It is an octadecenoic acid and a straight-chain fatty acid. It is a conjugate acid of a vaccenate(1-). +71464551,"(5Z)-13-carboxytridec-5-enoylcarnitine is an O-acylcarnitine having (5Z)-13-carboxytridec-5-enoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(carboxytridecenoyl)carnitine. It derives from a carnitine." +146167,"Danielone is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has a role as a phytoalexin, an antifungal agent and a plant metabolite. It is a dimethoxybenzene, a member of phenols, an aromatic ketone, a primary alcohol and a primary alpha-hydroxy ketone." +8263,Octafluorocyclobutane is a fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has a role as a member of food packaging gas and a food propellant. It derives from a hydride of a cyclobutane. +49836027,"Torin 1 is a member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a N-acylpiperazine, a N-arylpiperazine, an organofluorine compound, a pyridoquinoline and a member of quinolines." +70788984,"Alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino tetrasaccharide comprising an alpha-sialyl residue, two N-acetyl-beta-D-glucosaminyl residues and an N-acetyl-D-glucosamine residue linked in a (2->6), (1->4) and (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +361843,"Pyrrole-3,4-dicarboxylic acid is a pyrroledicarboxylic acid in which the two carboxy groups are located at positions 3 and 4. It has a role as a metabolite." +9543691,"1-palmitoleoyl-2-stearoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a palmitoleic acid." +3103,"Diphenylpyraline is a member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of piperidines and a tertiary amine." +9576741,4-hydroxyglucobrassicin is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-). +194762,1-aminocyclopropylphosphonate(1-) is an organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(1-). It is a conjugate base of a 1-aminocyclopropylphosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(2-). +24883429,Desferrioxamine B mesylate is a methanesulfonate salt. It has a role as an iron chelator and an antidote. It contains a desferrioxamine B. +46878474,"2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-) is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is a conjugate base of a 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid." +17040,"Xylylcarb is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 3,4-xylenol." +5326875,Biotinyl-5'-AMP is a purine ribonucleoside 5'-monophosphate. It has a role as a human metabolite and a mouse metabolite. It derives from an adenosine 5'-monophosphate and a biotin. It is a conjugate acid of a biotinyl-5'-AMP(1-). +21786235,"3-(phenethylamino)-butan-2-one is a methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has a role as a bacterial metabolite and an antibacterial agent. It is a secondary amino compound, a methyl ketone, a member of benzenes and a volatile organic compound. It is a conjugate base of a 3-(phenethylamino)-butan-2-one(1+)." +132282498,Oscr#37-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3. It is a conjugate base of an oscr#37-CoA. +18977209,"(Z)-2,3-didehydroaspartic acid is a 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of aspartic acid to introduce a C=C double bond at the 2-3 position." +79,3-pyridinecarbonitrile is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It derives from a pyridine. +102232250,Beta-geranylfarnesene is a sesterterpene that is beta-farnesene in which one of the terminal methyl hydrogens has been replaced by a geranyl group. It has a role as a bacterial metabolite. It is a sesterterpene and a polyene. It derives from a trans-beta-farnesene. +18827,"Oct-1-en-3-ol is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It has a role as an insect attractant, a volatile oil component and a fungal metabolite. It is an alkenyl alcohol and a fatty alcohol. It derives from a hydride of an oct-1-ene." +71768113,"4-O-(beta-L-Araf)-cis-L-Hyp is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf moiety. It is an O(4)-glycosyl-L-hydroxyproline, a monosaccharide derivative, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp zwitterion." +445238,Methyl beta-D-glucopyranoside is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside. +163567,Nbeta-acetylstreptothricin D is an amino sugar. It has a role as a metabolite. It is a conjugate base of a N(beta)-acetylstreptothricin D(4+). +20056857,Estrone 3-sulfate(1-) is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an estrone 3-sulfate. +6450825,"Triarathene is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes." +135565888,"Cylindrospermopsin is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has R configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a hepatotoxic agent and a genotoxin. It is a member of cylindrospermopsins, a triazaacenaphthylene, an alkaloid, a pyrimidone, a secondary alcohol and an organic sulfate. It is a tautomer of a cylindrospermopsin zwitterion." +54728860,"3,5-dimethylorsellinate is a dihydroxybenzoate that is the conjugate base of 3,5-dimethylorsellinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,5-dimethylorsellinic acid." +656685,Ziprasidone mesylate trihydrate is the methanesulfonate trihydrate salt of ziprasidone. It is a hydrate and a methanesulfonate salt. It contains a ziprasidone. +11732,3-methyl-2-butanol is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane. +70697763,"3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a steroid saponin, a cholestanoid, a benzoate ester, an acetate ester and a 17-hydroxy steroid. It derives from a 3,4,5-trimethoxybenzoic acid." +72551439,"Kaempferol 7-O-beta-D-galactopyranoside is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a trihydroxyflavone, a glycosyloxyflavone and a member of flavonols. It derives from a kaempferol." +91526,"Benzenesulfonate is the simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents. It is a conjugate base of a benzenesulfonic acid." +54671803,"Mitchellene C is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a tertiary alcohol, an organic heterotetracyclic compound and a sesquiterpene lactone." +25244268,"(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is a conjugate base of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid." +7022523,"(R)-3-hydroxybutanenitrile is a 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has a role as an antifungal agent and a fungal metabolite." +46878367,"Meglumine amidotrizoate is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced. It has a role as a radioopaque medium. It contains an amidotrizoic acid anion and a N-methylglucamine." +134692081,Ganglioside GM2 (18:0) (NeuAc-N-deacetyl) is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. It derives from a ganglioside GM2 (18:0). +52931153,N-heptadecanoylsphinganine-1-phosphocholine is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It derives from a heptadecanoic acid. +57339263,"3,3'-bipyridine-2,2',5,5',6,6'-hexol is a bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'. It derives from a 2,3,6-trihydroxypyridine." +21124327,DTDP(3-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTDP. +46878426,CMP-N-acetyl-beta-neuraminate(2-) is dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-acetyl-beta-neuraminic acid. +2727,Chlorpropamide is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of monochlorobenzenes. +46878571,"N-(5'-phosphonatopyridoxyl)-L-alaninate(2-) is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-L-alanine." +3614769,Dimethylaminium is an organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3. It is an organic cation and a secondary aliphatic ammonium ion. It is a conjugate acid of a dimethylamine. +69661,12-aminododecanoic acid is an omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group. It has a role as a bacterial metabolite. It is an omega-amino fatty acid and a medium-chain fatty acid. +72715776,Pavine(1+) is an organic cation obtained by protonation of the amino function of pavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pavine. +134716591,"2-{2-[2-(2-azidoethoxy)ethoxy]ethyl}-N(1),N(3)-bis[2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl]malonamide is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2." +25164095,"ATTO 465-2(1+) is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion." +7720,2-ethylhexan-1-ol is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite. +121596210,"Yanuthone X2 is a class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is a class II yanuthone, an enol ether and a secondary alcohol. It derives from a (2-trans,6-trans)-farnesol." +40469838,"16(R)-HETE(1-) is a 16-HETE(1-) that is the conjugate base of 16(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(R)-HETE. It is an enantiomer of a 16(S)-HETE(1-)." +193484,2-hydroxybehenic acid is a long-chain fatty acid that is behenic (docosanoic) acid substituted at position 2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 2-hydroxybehenate. +135398081,Afzelin(1-) is a flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is a conjugate base of an afzelin. +9549326,"3-methylbut-2-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid. It has a role as a mouse metabolite. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a 3-methylbut-2-enoic acid. It is a conjugate acid of a 3-methylbut-2-enoyl-CoA(4-)." +136274445,Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(4-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(2-). It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. +9806910,"N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring. It is a L-phenylalanine derivative, a N-acyl-L-amino acid, a pyridone and an organofluorine compound." +124079396,"6'-O-galloylalbiflorin is a monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite, an androgen antagonist and an antineoplastic agent. It is a beta-D-glucoside, a gamma-lactone, a gallate ester, a bridged compound, a monoterpene glycoside and a secondary alcohol. It derives from an albiflorin." +17697,"Pentadecanal is a long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has a role as an antimicrobial agent, a volatile oil component and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde." +11987715,"17beta-hydroxy-5-androsten-3-one is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid." +146014734,Ascofuranol(1-) is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is a conjugate base of an ascofuranol. +49852426,"(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is a conjugate base of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate." +216210,"Dabigatran is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is an aromatic amide, a member of benzimidazoles, a carboxamidine, a member of pyridines and a beta-alanine derivative." +73202,"Pinobanksin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone." +56955920,"Asperfuranone is a member of the class of 2-benzofurans that is 6,7-dihydro-2-benzofuran-4(5H)-one that is substituted at positions 5 and 6 by hydroxy groups, at position 5 by a methyl group and at position 1 by a (2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl group (the 5S,6R-diastereoisomer). A polyketide that was first obtained from the fungus Aspergillus nidulans by using a genomic mining approach. It has a role as an antineoplastic agent and a fungal metabolite. It is a member of 2-benzofurans, a tertiary alcohol, a secondary alcohol, a cyclic ketone, a diol, a polyketide and a tertiary alpha-hydroxy ketone." +91972187,"Glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A is a lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-)." +9889172,"1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole is a member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a selective agonist for the CB1 cannabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. It has a role as a cannabinoid receptor agonist. It is a member of indoles, an aromatic ketone, an organoiodine compound, an organofluorine compound and a synthetic cannabinoid." +51351650,"Alpha-D-GlcpNAc-(1->2)-[alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a branched amino pentasaccharide consisting of a linear chain of four alpha-linked D-mannose residues, with an N-acetyl glucosamine residue joined to residue 3, also via an alpha-linkage. It is a glucosamine oligosaccharide, an amino pentasaccharide and a (1->3)-alpha-D-mannooligosaccharide derivative." +118987354,S-(2-methyl-1-oxobut-3-en-2-yl)glutathione is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-). +145712515,Beta-D-Galp-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-O[CH2]3NH3(+) is a glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc. +86583481,"(5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid." +90657741,"Genistin 7-O-gentiobioside is a glycosyloxyisoflavone that is genistein substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a disaccharide derivative, a gentiobioside, a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein." +91858226,Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Xylp is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a beta-D-Galp-(1->4)-D-Xylp. +5720233,"3PO is a member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an autophagy inducer, an apoptosis inducer and an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor. It is a member of pyridines and an enone." +5280811,"Precorrin-3A is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-3A(7-)." +5748546,"Flavasperone is a naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Originally isolated from Aspergillus niger. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor, an Aspergillus metabolite, a marine metabolite and an antiviral agent. It is a naphtho-gamma-pyrone, an aromatic ether and a member of phenols." +11988274,L-mannaric acid is the L-enantiomer of mannaric acid. It is a conjugate acid of a L-mannarate(1-). It is an enantiomer of a D-mannaric acid. +5330949,"PHA-533533 is a carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of pyrazoles, a member of cyclopropanes, a secondary carboxamide and a tertiary carboxamide." +257434,"2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of pyrrolidines, a monomethoxybenzene, a member of phenols and a member of chromenes." +25203718,"Baruol is a tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has a role as a metabolite. It is a tetracyclic triterpenoid and a secondary alcohol." +44445519,"3-hydroxy-2-hydroxymethyl-9,10-anthraquinone is a monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a primary alcohol and a monohydroxyanthraquinone." +71448906,"(11Z,14Z,17Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-11,14,17-trienoic acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoyl-CoA(4-)." +11419598,"Foramsulfuron is a member of the class of benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of pyrimidines, an aromatic ether, a member of ureas and a member of benzamides." +46878542,Cromoglycate(1-) is the monocarboxylate anion of cromoglycic acid. It is a conjugate base of a cromoglycic acid. It is a conjugate acid of a cromoglycate(2-). +145704775,"Angryline(1+) is a methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is an alkaloid ester, a methyl ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and a quaternary ammonium ion." +11050836,1-(5-phospho-beta-D-ribosyl)-ATP is a 1-(5-phospho-D-ribosyl)-ATP in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-ATP(6-). +10253857,"7-oxoglycodeoxycholic acid is a bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid and a 12alpha-hydroxy steroid. It derives from a glycodeoxycholic acid. It is a conjugate acid of a 7-oxoglycodeoxycholate." +137553752,Archaeal dolichyl alpha-D-glucosyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl alpha-D-glucosyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol. +161468,"Prostaglandin E2-UM is a prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has a role as a metabolite. It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid." +5362114,"Cefteram pivoxil is a pivaloyloxymethyl ester, a member of cephams, an oxime O-ether, a member of tetrazoles and a member of 1,3-thiazoles." +10198055,Yttrium chloride is the inorganic chloride salt of yttrium(III) It has a role as a catalyst. It is an inorganic chloride and a yttrium molecular entity. +53477602,"Alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide." +12832981,ABA diazonium is the aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid). It is an aromatic diazonium ion and an organoarsenic compound. +17861979,"3-amino-3-(4-hydroxyphenyl)propanoate is a beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a 3-amino-3-(4-hydroxyphenyl)propanoic acid." +91826605,Lipid A 4'-(2-aminoethyl diphosphate)(3-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 4'-(2-aminoethyl diphosphate). +71768109,"4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf moiety It is a trisaccharide derivative, an O(4)-glycosyl-L-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion." +397,"Indole-3-acetamide is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a fungal metabolite, a bacterial metabolite and a plant metabolite. It is a N-acylammonia, a monocarboxylic acid amide and a member of indoles. It derives from an acetamide." +86583440,"16-hydroxyhexadecanoyl-CoA(4-) is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 16-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 16-hydroxyhexadecanoyl-CoA." +135563660,"CMB4563 is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by by p-(pyrrol-1-yl)phenyl, methyl, and pyridin-3-yl group, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has a role as a protein kinase inhibitor. It is an imidazoquinoline, a member of pyrroles, a member of pyridines and a member of phenylureas." +71464471,2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-) is an organophosphate oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups. It is a conjugate base of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA. +6880,"2-hydroxyethyl salicylate is a benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol It is a member of phenols, a primary alcohol and a member of salicylates. It derives from an ethylene glycol and a salicylic acid." +132282050,"Jaconine N-oxide is a pyrrolizine alkaloid that is jaconine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a jaconine." +24778815,1-octadecanoyl-2-[(11Z)-octadecenoyl]-sn-glycerophosphochlonine is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-octadecenoyl respectively. It derives from a cis-vaccenic acid. +13751905,"Benzylpenilloaldehyde is degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde. It has a role as an allergen. It derives from an acetaldehyde and a phenylacetic acid." +9853362,Tetrazolium blue is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+). +97290924,"NCS172285 is a 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group. NCS172285 (also known as acts as NSC12) has been used as an extracellular fibroblast growth factor (FGF) trap with implications in cancer therapy. The stereochemistry shown is that of the most active stereoisomer, as determined by Mattia Anselmi (PhD thesis, University of Parma, 2015). It is a 20-hydroxy steroid, a fluorinated steroid and a 3beta-hydroxy-Delta(5)-steroid." +15134,"WIN 18446 is a carboxamide that is 1,8-diaminooctane in which a hydrogen attached to each of the amino groups has been replaced by a dichloroacetyl group. Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. It down-regulates sex related genes in zebrafish. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid and a 1,8-diaminooctane." +6344,"Dichloromethane is a member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40℃, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has a role as a polar aprotic solvent, a carcinogenic agent and a refrigerant. It is a member of chloromethanes and a volatile organic compound." +101627374,"Lithocholic acid 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite and a rat metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate 3-O-(beta-D-glucuronide)(2-)." +173570,1-hexadecanoyl-2-hexadecyl-sn-glycero-3-phosphocholine is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has a role as a Papio hamadryas metabolite. It is a phosphatidylcholine O-32:0 and a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid. +6109346,"Albonoursin is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer). It has a role as a metabolite." +86289897,"Ibho#16 is an omega-hydroxy fatty acid ascaroside that is bhos#16 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#16 and a (3R)-3,10-dihydroxydecanoic acid." +91862170,Beta-D-Galp-(1->2)-[beta-D-Galp-(1->3)]-D-Galp is a galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-D-Galp. +52928916,"1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and pentadecanoyl respectively. It derives from an oleic acid and a pentadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-)." +70678720,"Brasixanthone D is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones, an epoxide and a secondary alcohol." +25789723,"11-epi-prostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an 11-epi-prostaglandin F2alpha." +11169,Octamethylcyclotetrasiloxane is a cyclosiloxane that is the octamethyl derivative of cyclotetrasiloxane. It is an organosilicon compound and a cyclosiloxane. It derives from a hydride of a cyclotetrasiloxane. +56951728,"Ins-1-P-Cer(t18:0/24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylphytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/24:0)(1-)." +12358447,"Delta-amyrin is a pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane." +951,Noradrenaline is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has a role as a human xenobiotic metabolite. +6094,"4-deoxypyridoxine is a pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has a role as a metabolite. It is a hydroxymethylpyridine, a member of methylpyridines and a monohydroxypyridine." +75921,Perfluoropentanoic acid is a monocarboxylic acid that is perfluorinated pentanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a valeric acid. +129626821,"7-oxotaurodeoxycholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurodeoxycholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurodeoxycholic acid." +5464102,"Amocarzine is a thiourea resulting from the formal condensation of the secondary amino group of 1-methylpiperazine and the primary amino group of N-(4-nitrophenyl)benzene-1,4-diamine with carbonothioic O,O-acid. It has a role as an antinematodal drug. It is a C-nitro compound, a N-methylpiperazine, a member of thioureas and a secondary amino compound. It derives from a diphenylamine." +135939124,"LDW639 is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one which is substituted at position 2 by a p-(aminomethyl)phenyl group. It is a thiopyranopyrimidine, an organic sulfide and a primary amino compound." +21581041,"Orbiculin F is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a benzoate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid." +70680318,Callysponginol sulfate A(1-) is a organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is a conjugate base of a callysponginol sulfonic acid A. +95434,1-cyclopentylethanol is a secondary alcohol that is ethanol in which one of the hydrogens at position 1 has been replaced by a cyclopentyl group. It is a member of cyclopentanes and a secondary alcohol. +53477649,Alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp is alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp in which the configuration of the anomeric carbon of the galactose residue at the reducing end is beta. +188324,Aldehydo-D-arabinose 5-phosphate is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-). +70679057,"3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene is a triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has a role as a metabolite. It derives from a C30 botryococcene." +25113193,Lauroyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a lauroyl-CoA. +180912,"2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol is a tetrachlorobenzene formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6. It derives from a biphenyl-4,4'-diol." +14311667,2beta-hydroxytestosterone is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 2beta-position. It has a role as a human metabolite and a rat metabolite. It is a 2-hydroxytestosterone and a secondary alpha-hydroxy ketone. +147320,17beta-hydroxyandrostan-3-one is a 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an androstane. +551259,2-(dichloromethyl)tetrahydrofuran is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane. +71296207,1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a conjugate acid of a 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-). +6442676,N-[(9Z)-octadecenoyl]sphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl (oleoyl). It has a role as a mouse metabolite. It derives from an oleic acid. +23691996,"Chlorfenac-sodium is an organic sodium salt comprising equimolar amounts of chlorfenac(1-) anions and sodium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-)." +70679089,N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +126456543,4-dehydro-beta-D-glucosyl-poly[(1->4)-beta-D-glucosyl] is a beta-D-glucan consisting of (1->4)-beta-D-glucan in which the residue at the non-reducing end has undergone formal dehyderogenation resulting on conversion of the hydroxy group at position 4 to the corresponding ketone. +52921820,"(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid is a very long-chain omega-6 fatty acid that is hexacosanoic acid containing five double bonds located at positions 8, 11, 14, 17 and 20 (the 8Z,11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate." +102288,Aldehydo-D-allose is a D-allose in open-chain form. It is a D-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-L-allose. +11788378,(3R)-3-hydroxy-D-aspartic acid is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of a (3R)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3S)-3-hydroxy-L-aspartic acid. +68556,Butopamine is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have R configuration. It is the most active of the four diastereoisomers that make up the animal feed additive ractopamine. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is an enantiomer of an ent-butopamine. +181769,(S)-(1-aminoethyl)phosphonic acid is a primary amino compound that is phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a conjugate acid of a (S)-(1-aminoethyl)phosphonate. It is an enantiomer of a (R)-(1-aminoethyl)phosphonic acid. +72193740,"(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA." +134692045,"Alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-D-Glc-(1->3)-[LD-Hep-(1->7)]-alpha-LD-Hep4P-(1->3)-alpha-LD-Hep4PPEtN-(1->5)-alpha-D-Kdo is a branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.)" +21694,"1-nitropyrene is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene." +193735,5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-). +24473,Dihydrocarvone is a dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond. It has a role as a plant metabolite. +21627686,"Methyl 4-[(2',3',4',6'-tetra-O-acetyl)-beta-D-glucopyranosyl]coumarate is an O-acyl carbohydrate that is trans-4-coumaric acid attached to a 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It is a monosaccharide derivative, an acetate ester and an O-acyl carbohydrate. It derives from a trans-4-coumaric acid." +14033625,"1D-myo-inositol 1,2,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 2-, 5- and 6-positions. It has a role as a plant metabolite. It derives from a myo-inositol." +57403080,"Viscosalactone B is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 3, 4 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 3beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid." +6140,"L-phenylalanine is the L-enantiomer of phenylalanine. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an algal metabolite, a mouse metabolite, a human xenobiotic metabolite and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a phenylalanine and a L-alpha-amino acid. It is a conjugate base of a L-phenylalaninium. It is a conjugate acid of a L-phenylalaninate. It is an enantiomer of a D-phenylalanine. It is a tautomer of a L-phenylalanine zwitterion." +126843456,Beta-D-Glcp-(1->4)-alpha-D-GlcpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of a beta- and an alpha-D-glucosyl residue linked (1->4). It is a beta-D-glucoside and a disaccharide derivative. +51380903,"Alliin zwitterion is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as an antimicrobial agent, an antioxidant, a cardioprotective agent, a neuroprotective agent and a plant metabolite. It is a tautomer of an alliin." +448753,"(1S,2R)-tranylcypromine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine. It is a conjugate acid of a (1S,2R)-tranylcypromine. It is an enantiomer of a (1R,2S)-tranylcypromine(1+)." +5460812,D-tyrosinate(2-) is the D-enantiomer of tyrosinate(2-). It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosinate(2-). +67788,"Flucofuron is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has a role as an epitope. It is an organofluorine pesticide, an organochlorine pesticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of phenylureas. It derives from a 1,3-diphenylurea." +56834383,"Rel-(-)-(1S,4S,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a diol." +6475568,"(7Z)-lobohedleolide is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a monocarboxylic acid and a gamma-lactone." +11571392,"Saflufenacil is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monochlorobenzenes, a member of monofluorobenzenes and a member of sulfamides. It derives from a uracil." +135960042,"Marineosin A is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. It exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an oxaspiro compound, an ether, a member of pyrroles and a macrocycle." +2576,"Carisoprodol is a carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has a role as a muscle relaxant." +122228,"1-(L-norleucin-6-yl)pyrraline is an N-substituted pyrraline formed via Maillard reaction of L-lysine with glucose. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline." +102242109,"Lactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a sesquiterpene lactone and a secondary alcohol. It derives from an oxalic acid and a lactucin." +91828208,"(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid." +5460863,"Glutaminate is an alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group. It is a conjugate base of a glutamine." +5817,"3,4-dichlorobenzoic acid is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate." +46906069,Ac-Asp-N(6)-(chloroacetyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +11648913,"Kadlongilactone A is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and a secondary alcohol." +70789024,N-tetradecanoylicosasphinganine is a C20 dihydroceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is a C20 dihydroceramide and a Cer(d34:0). +9571009,"Butoxycarboxim is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical." +18976074,"Dihydrourocanate is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a dihydrourocanic acid." +5497181,"All-cis-docosa-7,10,13,16-tetraenoic acid is the all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain. It has a role as a human metabolite and an algal metabolite. It is a docosatetraenoic acid and an omega-6 fatty acid. It is a conjugate acid of an all-cis-docosa-7,10,13,16-tetraenoate." +5284198,"5beta-cholestane-3alpha,7alpha,24-triol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +16109792,"Caseanigrescen C is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol." +14034279,Myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucosyl-(1->2)-alpha-L-rhamnoside. It derives from a myricetin. It is a conjugate acid of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-). +3614637,"1-propanoylproline is a N-acylpyrrolidine that is proline substituted by a propanoyl group at the nitrogen atom. It is a N-acylpyrrolidine, a pyrrolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a proline." +16759173,"Pravastatin sodium is an organic sodium salt that is the sodium salt of pravastatin. A reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA), it is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as an anticholesteremic drug. It is an organic sodium salt and a statin (semi-synthetic). It contains a pravastatin(1-)." +86289502,"Alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +53262335,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +91826525,"(10E,12Z)-hexadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10E,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10E,12Z)-hexadecadienoyl-CoA." +11757672,"4'-hydroxyechinenone is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 4'. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone." +24779301,1-hexadecyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and docosanoyl respectively. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid. +3944817,"Acid fuchsin(2-) is an organosulfonate oxoanion obtained by the removal of two protons from 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid (the free acid form of the biological stain 'acid fuchsin'). It is a conjugate base of an acid fuchsin (free acid form)." +5188,"SDZ 35-682 is an aromatic ether that consists of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group. It has a role as an antiviral agent. It is an aminopyridine, a N-alkylpiperazine, a N-arylpiperazine and an aromatic ether. It derives from a glycerol." +16198036,Teicoplanin A2-2 is a teicoplanin A2 that has 8-methylnonanoyl as the variable N-acyl group. It has a role as a bacterial metabolite. +10314057,"Akuammicine is a monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has a role as a plant metabolite. It is a methyl ester, a tertiary amino compound, an organic heteropentacyclic compound and a monoterpenoid indole alkaloid. It is a conjugate base of an akuammicine(1+)." +119404,"Maculosin is a homodetic cyclic peptide that is a dipeptide composed of L-proline and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a homodetic cyclic peptide, a pyrrolopyrazine and a member of phenols. It derives from a L-proline and a L-tyrosine." +70679205,N-icosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +11313,"Congo Red is an indicator dye that is blue-violet at pH 3.0 and red at pH 5.0. It contains a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate). It derives from a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)." +11652416,"Oleocanthal is a carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. It has a role as a plant metabolite, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antioxidant, a neuroprotective agent, an antineoplastic agent, an apoptosis inducer, a nutraceutical, a Hsp90 inhibitor, a non-steroidal anti-inflammatory drug and an anti-inflammatory agent. It is a dialdehyde, a member of phenols, a carboxylic ester and an enal. It derives from a 2-(4-hydroxyphenyl)ethanol." +73427385,"Beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc is an amino tetrasaccharide comprising a 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence." +70678921,"[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate." +34698,"Teniposide is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin." +5281908,"(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid is a monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group. It is an enol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoate." +31241,2-ethylhexanal is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite. +439691,D-alpha-aminobutyric acid is an optically active form of alpha-aminobutyric acid having D-configuration. It is an alpha-aminobutyric acid and a D-alpha-amino acid. It is an enantiomer of a L-alpha-aminobutyric acid. +71728399,"1-decanoyl-sn-glycerol is a 1-acyl-sn-glycerol that is the S-enantiomer of 2,3-dihydroxypropyl decanoate. It is a 1-acyl-sn-glycerol and a 1-monodecanoylglycerol. It is an enantiomer of a 3-decanoyl-sn-glycerol." +86289693,Ascr#22 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (12R)-12-hydroxytridecanoic acid. It is a conjugate acid of an ascr#22(1-). +10427028,"20-HETE methyl ester is a methyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid (20-HETE) with methanol. It is a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester. It derives from a 20-HETE." +440993,"Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +91858297,"Alpha-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a glucosamine oligosaccharide and a member of acetamides." +118797960,"3'-L-glutamyl-AMP is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +443156,"(+)-car-3-ene is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene." +134692033,Alpha-D-hexose 1-phosphate is any hexose-1-phosphate which has D configuration at position 5 and alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-hexose 1-phosphate(2-). +1061,Phosphate(3-) is a phosphate ion that is the conjugate base of hydrogenphosphate. It is a phosphate ion and a trivalent inorganic anion. It is a conjugate base of a hydrogenphosphate. +2762662,"8-methoxypyrene-1,3,6-trisulfonic acid is an arenesulfonic acid consisting of pyrene methoxy-substituted at C-8 and substituted at C-1, -3 and 6 by sulfonic acid groups. It is a conjugate acid of an 8-methoxypyrene-1,3,6-trisulfonate. It derives from a hydride of a pyrene." +14757418,4-hydroxy-8-sphingenine is a sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. It derives from a sphing-8-enine. It is a conjugate acid of a 4-hydroxysphing-8-enine(1+). +102571771,"13-HPODE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a HPODE(1-). It is a conjugate base of a 13-HPODE." +86289413,"Mutalomycin(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of mutalomycin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mutalomycin." +21761708,"1D-myo-inositol 1,4,5-trisphosphate(6-) is hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5-trisphosphate." +85904022,28-methyltriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontan-1-ol substituted by a methyl group at position 28. It derives from a triacontan-1-ol. +45119133,"2-chloro-6-hydroxy-1,4-benzoquinone is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is an organochlorine compound and a member of monohydroxy-1,4-benzoquinones. It is a conjugate acid of a 2-chloro-6-hydroxy-1,4-benzoquinone(1-)." +167254,"Phosphorothioic O,O,O-acid is a phosphorothioic acid. It is a conjugate acid of a thiophosphate(2-). It is a tautomer of a phosphorothioic O,O,S-acid." +107780,"GR 127935 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a GR 127935(1+)." +70697774,"Trichodimerol is an organic heterotetracyclic compound found in Trichoderma longibrachiatum and Penicillium chrysogenum. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, a cyclic ether and an enone." +53262330,"(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." +444878,Carboxymethyl-CoA is an S-alkyl-CoA having carboxymethyl as the S-alkyl component. It has a role as a Brassica napus metabolite and an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor. +5950,"L-alanine is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-alaninate. It is an enantiomer of a D-alanine. It is a tautomer of a L-alanine zwitterion." +14324897,"28-methylnonacosanoic acid is a methyl-branched fatty acid that is nonacosanoic acid substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a nonacosanoic acid." +53654133,"3-methylthioaspartic acid is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a methylthio group. It is a sulfur-containing amino acid, a L-aspartic acid derivative, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and a methyl sulfide. It derives from a 3-thio-L-aspartic acid. It is a conjugate acid of a 3-methylthioaspartate(1-)." +70698355,"2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine is a glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups It is an isoprenoid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-)." +447078,"(R)-1,2-distearoylphosphatidylethanolamine is an optically active form of 1,2-distearoylphosphatidylethanolamine having (R)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-1,2-distearoylphosphatidylethanolamine. It is a tautomer of a (R)-1,2-distearoylphosphatidylethanolamine zwitterion." +14136871,"Cneorin-NP36 is a tirucallane terpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone and a tirucallane triterpenoid." +102579638,"Urolithin A 3-O-glucuronide is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 3 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols." +138388113,"(1R,5S)-benzobicyclon hydrolysate is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The herbicide benzobicyclon hydrolysate is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon hydrolysate." +86583431,3-methylundecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-methylundecanoic acid. It is a conjugate acid of a 3-methylundecanoyl-CoA(4-). +65369,Beta-L-fucose 1-phosphate is the beta-anomer of L-fucose 1-phosphate. It derives from a beta-L-fucose. It is a conjugate acid of a beta-L-fucose 1-phosphate(2-). +10603973,"Gaudichaudiic acid G is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound, an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid." +49866673,1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). +133221,"Triptonolide is a tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a tetracyclic triterpenoid, a cyclic terpene ketone and an aromatic ketone." +11865423,Prostaglandin E2(1-) is the conjugate base of prostaglandin E2; major species at pH 7.3. It has a role as an oxytocic and a human metabolite. It is a conjugate base of a prostaglandin E2. +91859735,Beta-D-Glcp-(1->2)-beta-D-Glcp-(1->4)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranose residue joined in sequence by (1->2) and (1->4) glycosidic bonds. +57364,"Carmoxirole is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as an antihypertensive agent, a dopamine agonist and a platelet aggregation inhibitor. It is an indolecarboxylic acid, a tetrahydropyridine and a tertiary amino compound. It is a conjugate base of a carmoxirole(1+)." +123619,"Etoricoxib is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound." +91848165,"Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a linear amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked conesecutively (1->3), (1->4) and (1->3). It is an amino sugar and an amino tetrasaccharide." +53356735,"Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2-OH-24:0)." +14526,Quinoxalin-2-ol is a hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has a role as a metabolite. It derives from a hydride of a quinoxaline. +91820143,5-epi-valiolone 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-epi-valiolone 7-phosphate. +2164,"Amobarbital is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methylbutyl and an ethyl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties." +439373,"L-gulono-1,4-lactone is the furanose form of gulonolactone having L-configuration. It has a role as a human metabolite and a mouse metabolite. It derives from a L-gulonic acid." +24854391,"Spiruchostatin B is a spiruchostatin with molecular formula C21H33N3O6S2 originally isolated from a Pseudomonas culture broth. It has a role as a bacterial metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a spiruchostatin, an organic heterobicyclic compound, an organic disulfide and a macrocyclic lactone." +179651,"Limonin is a limonoid, an epoxide, a hexacyclic triterpenoid, a member of furans, an organic heterohexacyclic compound and a lactone. It has a role as a metabolite, an inhibitor and a volatile oil component." +443040,"N-(4-bromophenyl)-3,4,5,6-tetrahydrophthalimide is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a secondary amide, an organonitrogen heterocyclic compound, a member of maleimides, a member of bromobenzenes and an organic heterobicyclic compound." +56927856,"N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) is an organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol." +712193,"N-(3-methoxyphenyl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a (3-methoxyphenyl)nitrilo group at position 4. It is a member of quinazolines, a secondary amino compound, a substituted aniline and a monomethoxybenzene." +3034351,"Benazolin-ethyl is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, an organochlorine pesticide and an ethyl ester. It derives from a benazolin." +5318569,"Isoginkgetin is a biflavonoid resulting from the formal oxidative dimerisation between position 8 of one molecule of 5,7-dihydroxy-4'-methoxyflavone and the 3' position of another. Found in the leaves of Ginkgo biloba, it is a potent inhibitor of matrix metalloproteinase 9 (MMP-9). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor, an antineoplastic agent and a plant metabolite. It is a biflavonoid and an aromatic ether. It derives from a 5,7-dihydroxy-4'-methoxyflavone." +9548579,2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate is an oxo dicarboxylate and an alpha-amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-). +5460971,L-cysteinium is the L-enantiomer of cysteinium. It has a role as a fundamental metabolite. It is a conjugate acid of a L-cysteine and a L-cysteine zwitterion. It is an enantiomer of a D-cysteinium. +65016,"Amprenavir is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug." +46174038,"DTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-)." +49846579,"Venetoclax is a member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has a role as an apoptosis inducer, an antineoplastic agent and a B-cell lymphoma 2 inhibitor. It is a member of oxanes, a member of nitrobenzenes, a N-sulfonylcarboxamide, an aromatic ether, a pyrrolopyridine, a member of monochlorobenzenes, a N-arylpiperazine and a N-alkylpiperazine." +81761,Trichloro(docosyl)silane is an organosilicon compound that is docosylsilane in which the hydrogens attached to the Si atom have been replaced by chloro groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an organosilicon compound and a chlorine molecular entity. +13793967,"N-monoacetylalkane-alpha,omega-diamine is an acetamide obtained by acetylation of one of the amino groups of any alkane-alpha,omega-diamine. AcNHCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. It is a member of acetamides and a primary amino compound. It derives from an alkane-alpha,omega-diamine. It is a conjugate base of a N-monoacetylalkane-alpha,omega-diamine(1+)." +129626661,"8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate." +86583478,"14,15-EET(1-) is an icosanoid anion that is the conjugate base of 14,15-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of a 14,15-EET." +91972232,(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate. +2788,"5-chloro-7-iodoquinolin-8-ol is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by chlorine and iodine, respectively. It has antibacterial and atifungal properties, and is used in creams for the treatment of skin infections. It has also been investigated as a chelator of copper and zinc ions for the possible treatment of Alzheimer's disease. It has a role as an antifungal agent, an antineoplastic agent, an antimicrobial agent, an antibacterial agent, a chelator and an antiprotozoal drug. It is an organochlorine compound, an organoiodine compound and a monohydroxyquinoline." +135398728,"2',3'-cyclic GMP is a 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic GMP(1-)." +72715808,"5-O-mycaminosyltylonolide(1+) is an organic cation that is the conjugate acid of 5-O-mycaminosyltylonolide, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-mycaminosyltylonolide." +23726260,1-O-(alpha-D-galactosyl)-N-decanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a decanoic acid. +91695,"4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group." +56597930,"Clethroidoside C is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a cyclic ether, a cyclic terpene ketone and a tetrasaccharide derivative. It derives from a hydride of an oleanane." +9547084,"1,2-dioctanoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 3-sn-phosphatidyl-L-serine and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-)." +86289666,"Ascr#15 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,9R)-9-hydroxydec-2-enoic acid. It is a conjugate acid of an ascr#15(1-)." +57339274,(S)-malyl alpha-D-glucosaminide is a D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. It is a D-glucosaminide and a monosaccharide derivative. It derives from a (S)-malic acid. +3369,"Fludiazepam is a 1,4-benzodiazepinone, an organochlorine compound and an organofluorine compound. It has a role as an anxiolytic drug. It derives from a monofluorobenzene and a diazepam." +4778,"Phenylarsine oxide is an arsine oxide derived from phenylarsine. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent." +323,"Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite." +49791955,"Sn-glycero-3-phosphoethanolamine zwitterion is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is an enantiomer of a 2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine." +20198297,2-aminobenzoylacetic acid is a 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has a role as a bacterial metabolite. It is a 3-oxo monocarboxylic acid and a substituted aniline. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 2-aminobenzoylacetate. +49852387,"(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration. It is an enantiomer of a (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate." +90658268,"3-oxocholesta-4,24-dien-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholesta-4,24-dien-26-oic acid. It is a conjugate acid of a 3-oxocholesta-4,24-dien-26-oyl-CoA(4-)." +439986,"3,5-dichloro-L-tyrosine is a chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group. It is a dihalogenated L-tyrosine, a dichlorobenzene, a non-proteinogenic L-alpha-amino acid and a chloroamino acid." +10889,Palmityl palmitate is a palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics. It has a role as a metabolite. It derives from a hexadecan-1-ol. +439653,(S)-reticuline is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline. +44140557,Ethidium homodimer tetracation is the cationic form of ethidium homodimer. It has a role as a fluorochrome. It derives from an ethidium. +70679154,"2,3-didehydroadipoyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 2,3-didehydroadipoyl-CoA. It is a conjugate base of a 2,3-didehydroadipoyl-CoA." +10075681,"Methyl 3,5-di-O-caffeoyl quinate is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a cinnamate ester and a secondary alcohol. It derives from a 3,5-di-O-caffeoyl quinic acid." +123131546,"P(1),P(2)-bis(5'-adenosyl) diphosphate(2-) is dianion of P(1),P(2)-bis(5'-adenosyl) diphosphate; major species at pH 7.3. It is a conjugate base of a diadenosine 5',5'-diphosphate." +21157,"S-butyl-DL-homocysteine (S,R)-sulfoximine is a sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has a role as an EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is a sulfoximide, a non-proteinogenic alpha-amino acid and a member of homocysteines." +24778486,"Prostaglandin D2 2-glyceryl ester is a 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an alicyclic ketone, a prostaglandins D and a secondary allylic alcohol. It derives from a prostaglandin D2." +196876,"1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium chloride is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium." +24744752,"Beta-D-Galp-(1->6)-alpha-D-Glcp-(1->1)-alpha-D-Glcp is a trisaccharide consisting of a beta-D-galactopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->1) glycosidic bonds. It derives from an alpha,alpha-trehalose and an alpha-allolactose." +5375252,"Noreugenin is a member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7. A natural product, it is found in Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones and a member of resorcinols. It is a conjugate acid of a noreugenin(1-)." +7009660,Trp-Ser is a dipeptide formed from L-tryptophan and L-serine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-serine. +54746224,4-hydroxy-3-all-trans-decaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-decaprenylbenzoic acid. +57339282,3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate. +8438,"Piperonal is an arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a member of benzodioxoles and an arenecarbaldehyde." +5460797,"L-threoninate is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a threoninate and a L-alpha-amino acid anion. It is a conjugate base of a L-threonine. It is an enantiomer of a D-threoninate." +50909805,D-psicose 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. It derives from a D-psicose. It is a conjugate base of a D-psicose 6-phosphate. +118987351,S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-) is a peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione. +45266611,Phenylacetyl-CoA(4-) is tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a phenylacetyl-CoA. +23706901,"Eurysterol A is an organic sodium salt that is a monosodium salt of eurysterol A sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane." +193876,"Phellamurin is a member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has a role as a metabolite. It is a member of dihydroflavonols, a flavanone glycoside, a trihydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol." +35970,"Thiocyclam is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane." +44176428,SNIR1 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR1(1-). +584,2-hydroxychromene-2-carboxylic acid is a chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position. It is a chromenol and a chromenemonocarboxylic acid. It is a conjugate acid of a 2-hydroxychromene-2-carboxylate. +52929766,"1-linolenoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as linolenoyl (9Z,12Z,15Z-octadecatrienoyl). It derives from an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-sn-glycero-3-phosphate(2-)." +135886637,L-firefly luciferyl-CoA(3-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is a conjugate base of a L-firefly luciferyl-CoA. +86289119,"6-deoxy-6-sulfo-D-fructofuranose(1-) is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose." +135405817,"Alpha-hydroxyorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional hydroxy and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a member of resorcinols and a polyphenol." +440983,"2,3-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of a 2,3-dihydroxybenzenesulfonate." +90477754,"Fonsecinone C is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone." +53262345,"(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." +91851927,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-galactosamine residues in a (2->3), (1->4) and (1->3) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +56927788,"5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an organic phosphoramidate, a C-nitro compound and a dicarboxylic acid monoamide. It derives from a 4-nitroaniline and a glutaric acid." +71668393,1-palmitoyl-2-capryloyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 where the acyl groups at position 1 and 2 are palmitoyl and capryloyl respectively. It is a phosphatidylcholine 24:0 and an octanoate ester. It derives from a hexadecanoic acid. +6436219,"Latrunculin B is a macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica. It has a role as a metabolite, an actin polymerisation inhibitor and a toxin. It is a macrolide, a cyclic hemiketal, an oxabicycloalkane and a thiazolidinone." +16129621,"Agrimoniin is a dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1." +11631564,"11-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid with the hydroxy group located at position 11. It has a role as a metabolite." +72551547,"5'-CGTGCTGTTTTTTTTTG-3' is a single-stranded DNA oligonucleotide consisting of four deoxyguanosine, two deoxycytidine and eleven thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-T-G-C-T-G-T-T-T-T-T-T-T-T-T-G. It has a role as an epitope." +102597515,"Alpha-benzoyloxypaeoniflorin is a monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has a role as a plant metabolite and a radical scavenger. It is a 4-hydroxybenzoate ester, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, an O-acyl carbohydrate and an alpha-D-glucoside." +54694264,"3-methylorsellinate is a dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 3-methylorsellinic acid." +136630940,GDP-D-mannose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannose; major species at pH 7.3. It is a conjugate base of a GDP-D-mannose. +9543203,Cyclohex-1-ene-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid. It is a conjugate acid of a cyclohex-1-ene-1-carbonyl-CoA(4-). +11627276,"Cortistatin B is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a member of cortistatins, a diol and a secondary alcohol. It derives from a cortistatin A." +129900400,"6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate is an oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. The major species at pH 7.3. It is a conjugate base of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid." +146014733,"11(R)-HPETE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 11(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a HPETE anion and an 11-HPETE(1-). It is a conjugate base of an 11(R)-HPETE." +25018460,"Cyclomontanin D is a homodetic cyclic peptide composed of L-alanyl, Lasparaginyl, L-prolylglycyl, L-leucyl, L-prolyl and L-tyrosyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent." +46878536,Vitexin 2''-O-alpha-L-rhamnoside(1-) is the conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene. It is a conjugate base of a vitexin 2''-O-alpha-L-rhamnoside. +71581109,"13,14-dihydro-15-oxo-20-carboxy-PGF2alpha is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha." +16109791,"Caseanigrescen A is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a butyrate ester, a cyclic ether, a secondary alcohol and an organic heterotricyclic compound." +46938678,"(20S)-hydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins." +71581092,DTDP-6-deoxy-alpha-D-allose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-6-deoxy-alpha-D-allose. It is a conjugate base of a dTDP-6-deoxy-alpha-D-allose. +25244757,"5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde." +91746151,"1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine." +51035419,"1-[5-t-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea is a member of the class of ureas obtained by formal condensation of the carboxy group of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamic acid with the amino group of 4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-amine. It is a member of ureas, a N-arylimidazole, a member of 1,3-thiazoles and a benzyl ether." +91828229,Prenyl-FMNH2(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMNH2; major species at pH 7.3. It is a conjugate base of a prenyl-FMNH2. +136248400,C-GMP-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of c-GMP-AMP; major species at pH 7.3. It is a conjugate base of a c-GMP-AMP. +13014097,9-cis-retinyl hexadecanoate is a retinyl palmitate obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 9-cis-retinol. It derives from a 9-cis-retinol. +135413520,"Pemetrexed disodium is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor and an EC 2.1.1.45 (thymidylate synthase) inhibitor. It contains a pemetrexed(2-)." +102357824,"9-deoxy-hymatoxin A is an organic heterotetracyclic compound that is isopimarane in which a hydrogen at position 2 of the 13-ethyl substituent has been replaced by a (sulfooxy) group, a double bond has been introduced at the 7-8 position, and the beta-methyl group at position 4 has been oxidised to the corrsponding carboxy group and coupled to position 6 to give a gamma-lactone. Isolated from an avendophytic fungus, Xylaria sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against C. albicans and Pyricularia oryzae. It has a role as an antifungal agent and a fungal metabolite. It is a diterpene, a gamma-lactone, an organic sulfate, an organic heterotetracyclic compound and an isopimarane diterpenoid." +104818,"N,N''-sulfonyldiurea is a sulfuric amide and a member of ureas. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor." +129320371,"(2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal is a polyunsaturated fatty aldehyde that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an alpha,beta-unsaturated aldehyde, a polyunsaturated fatty aldehyde, a hydroxy fatty aldehyde and a medium-chain fatty aldehyde." +86308369,Propamidine(2+) is a guanidinium ion obtained by protonation of both guanidino groups of propamidine. It is a conjugate acid of a propamidine. +613729,4-phenylcoumarin is the simplest member of the class of neoflavones that is coumarin substituted by a phenyl group at position 4. +131801649,"Cinnamycin is a type B lantibiotic consisting of a 19 amino acid tetracyclic polypeptide produced by Streptomyces cinnamoneus. It is a heterodetic cyclic peptide, a macrocycle, a type B lantibiotic and a L-cysteine thioether." +131708327,"HP_dp08_0002 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +5276454,"(+)-catechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (+)-catechin and a gallic acid. It is an enantiomer of a (-)-catechin-3-O-gallate." +11020893,"Dihydroartemisinic acid is a monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has a role as a plant metabolite. It is a carbobicyclic compound, a monocarboxylic acid, a member of octahydronaphthalenes and a sesquiterpenoid. It is a conjugate acid of a dihydroartemisinate." +71296132,17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid. +3014237,6-ketopiperidine-2-carboxylic acid is a delta-lactam that is piperidine-2-carboxylic acid substituted at position 6 by an oxo group. It has a role as a bacterial metabolite. It is a delta-lactam and a monocarboxylic acid. It is a conjugate acid of a 6-ketopiperidine-2-carboxylate. +4985784,NSDB 211 is an ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. +3839220,"1-[4-(2-chlorophenoxy)butyl]imidazole is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is an aromatic ether, a member of imidazoles and a member of monochlorobenzenes." +56927781,"5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid is a carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid. It is a carbohydrate sulfate, an aldehyde and a monocarboxylic acid. It derives from a 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate acid of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-)." +90657712,3-amino-D-alanine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-D-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 3-amino-D-alanine. +44298493,Ile-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-threonine. It derives from a L-isoleucine and a L-threonine. +617,Serine is an alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a hydroxymethyl group. It is a conjugate base of a serinium. It is a conjugate acid of a serinate. It is a tautomer of a serine zwitterion. +5206,"Sevoflurane is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane." +56600269,"Rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside is a triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a triol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a rubiarbonol A." +91666355,"Methyl 3,4-dicaffeoylquinate is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It is an alkyl caffeate ester, a quinic acid and a methyl ester. It derives from a trans-caffeic acid and a (-)-quinic acid." +166653,"Hydride is the general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." +45266810,"Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo is a tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope." +70789046,Ins-1-P-Cer(d20:0/20:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-). +7045767,O-acetyl-L-carnitine is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a carnitine. It is an enantiomer of an O-acetyl-D-carnitine. +3893,"Dodecanoic acid is a straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. It has a role as a plant metabolite, an antibacterial agent and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a dodecanoate. It derives from a hydride of a dodecane." +9542993,"(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid. It derives from a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid and a coenzyme A." +5280832,2-octaprenylphenol is a 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It has a role as an Escherichia coli metabolite. +8748,"Beta-terpineol is a member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has a role as a plant metabolite, a volatile oil component and a fragrance. It is a terpineol and a tertiary alcohol." +91828238,"Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino octasaccharide consisting of a pentasaccharide chain of N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide." +146798,"Procyanidin B3 is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin." +90657760,"Protodeoxyviolaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has a role as a bacterial metabolite. It is a monocarboxylic acid, a member of indoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protodeoxyviolaceinate." +53480937,"Lysophosphatidylethanolamine 0:0/20:4(8Z,11Z,14Z,17Z) is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid." +91825622,4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-hydroxy-2-oxononadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a secondary alcohol. +135871111,8-oxo-dGMP(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP. It is a conjugate base of an 8-oxo-dGMP. +3427831,Ethylaminium is an ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethylamine. +6294,"DDD is a chlorophenylethane that is 2,2-bis(p-chlorophenyl)ethane substituted by two chloro groups at position 1. It is a metabolite of the organochlorine insecticide, DDT. It has a role as a xenobiotic metabolite. It is an organochlorine insecticide, a member of monochlorobenzenes and a chlorophenylethane." +118797926,"1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-octadecenoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and a cis-vaccenic acid." +25244031,Salicin-6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. It derives from a beta-D-glucose 6-phosphate(2-). It is a conjugate base of a salicin 6-phosphate. +122164881,"12-oxo-20-hydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-20-hydroxyleukotriene B4." +126647,"Ravidomycin is a C-glycosylated naphthoisochromene derivative obtained from Streptomyces ravidus; exhibits antibiotic and anticancer properties. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a naphthoisochromene, an aromatic ether, a member of phenols, an olefinic compound, a C-glycosyl compound, a tertiary amine and an acetate ester." +26229,(4-chlorophenoxy)acetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4. It has a role as a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes. It is a conjugate acid of a (4-chlorophenoxy)acetate. +25201926,(3S)-3-hydroxy-L-aspartate(1-) is conjugate base of (3S)-3-hydroxy-L-aspartic acid. It is a conjugate base of a (3S)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-D-aspartate(1-). +86290210,"1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-) is a 1-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,2,2'-trilinoleoyl-,1'-monolysocardiolipin." +16666688,3-hydroxy-3-methylhexanoic acid is a 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat. It has a role as a human metabolite. It is a 3-hydroxy monocarboxylic acid and a volatile organic compound. It is a conjugate acid of a 3-hydroxy-3-methylhexanoate. +72193730,Trans-2-octenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-oct-2-enedioic acid. It is a conjugate acid of a trans-2-octenedioyl-CoA(5-). +71728372,1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate It is a conjugate base of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate. +5309,"SU6656 is a member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles and a sulfonamide." +6439892,"N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid is an L-alanine derivative obtained by formal condensation of the carboxy group of fumaric acid monoamide with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a primary carboxamide and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion." +21918177,"2-hydroxy-4-methylvalerate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a 2-hydroxy fatty acid anion and a methyl-branched fatty acid anion. It derives from a valeric acid. It is a conjugate base of a 2-hydroxy-4-methylvaleric acid." +28693,Metergoline is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a serotonergic antagonist and a dopamine agonist. It is an ergoline alkaloid and a carbamate ester. +71728354,"Thr-Ala-His is a tripeptide composed of L-threonine, L-alanine, and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-histidine and a L-alanine." +8536,Menadione sulfonic acid is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. It derives from a menadione. It is a conjugate acid of a menadione sulfonate. +6995749,Ammoniodiacetate is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is an ammonium ion derivative and a dicarboxylic acid dianion. It is a conjugate acid of an iminodiacetate. +54706655,"3-hydroxy-4-methoxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is a methoxybenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-hydroxy-4-methoxybenzoic acid." +5280388,"Prostaglandin B1 is a member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B1(1-)." +73359,"Alborixin is a polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. It has a role as an ionophore. It is a polyether antibiotic, a member of oxolanes, a cyclic hemiketal and a monocarboxylic acid." +70697748,"Fukanefuromarin F is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin." +440107,"2,6-dioxo-6-phenylhexanoic acid is a dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. It derives from a hexanoic acid. It is a conjugate acid of a 2,6-dioxo-6-phenylhexanoate." +10054688,"Myrciacitrin IV is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a cinnamate ester. It derives from a trans-4-coumaric acid." +118797939,"Tarocin B is a member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 3-(2-cyclohexylbenzimidazol-1-yl)propanoic acid with the amino group of (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of benzimidazoles, a monocarboxylic acid amide and a bridged compound." +152981,Pyroglutamylglycine is a dipeptide composed of glycine and 5-oxo-L-proline joined by a peptide linkage. It derives from a glycine and a 5-oxo-L-proline. +56927960,"(S,S)-trans-2-ethyl-1-isopropyl-3,3,5-trimethyl-6-succinylindane is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid." +6918140,"Treprostinil is a carboxylic acid and a carbotricyclic compound. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite." +51040684,"(-)-(2S)-5,7,2'-trihydroxy-5'-(1''',1'''-dimethylallyl)-8-prenylflavanone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite." +86289473,"8(R)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It derives from an icosa-5,9,11,14-tetraenoic acid." +72193794,"(3R,15Z)-3-hydroxytetracosenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z)-3-hydroxytetracosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z)-3-hydroxytetracosenoyl-CoA(4-)." +3440,"Furosemide is a chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. It has a role as a xenobiotic, an environmental contaminant and a loop diuretic. It is a sulfonamide, a chlorobenzoic acid and a member of furans." +44626398,"HS44 is an N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylceramide. It has a role as an epitope. It is an amino cyclitol and a N-acyl-1-deoxy-4-hydroxysphinganine." +24755554,"N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic amino acid derivative, an aromatic ether and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group." +5288980,"2-iminiopropionate is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 2-iminopropionic acid. It is a conjugate acid of a 2-iminopropanoate. It is a tautomer of a 2-aminoacrylic acid, a 2-ammonioprop-2-enoate and a 2-iminopropionic acid." +91851905,"Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-QuipNAc is a branched trisaccharide that is 2-acetamido-beta-D-quinovose (= 2-acetamido-2,6-dideoxy-beta-D-glucopyranose) which has been glycosylated at positions 3 and 4 by beta-D-galactopyranosyl and alpha-L-fucopyranosyl (= 6-deoxy-alpha-L-galactopyranosyl) groups, respectively." +24779277,1-tetradecyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-30:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-30:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid. +5488543,"Ceftazidime sodium is an organic sodium salt that is the nmonosodium salt of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It contains a ceftazidime." +105168,Sulfur-32 atom is the stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur. +53239713,Alpha-D-GalpNAc-(1->2)-beta-D-Galp is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative. +102234427,2-ammonio-2-deoxy-D-galactopyranose is a primary ammonium ion resulting from the protonation of the amino group of 2-amino-2-deoxy-D-galactopyranose. Major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-galactopyranose. +181498,"Nagilactone F is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone and an organic heterotetracyclic compound." +117900,"Galangin 3,5,7-trimethyl ether is a trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin. It has a role as a plant metabolite. It derives from a galangin." +40466932,Palonosetron(1+) is an organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a palonosetron. +86290157,N-stearoyl-D-galactosylsphingosine is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid. +25246183,(KDO)2-(palmitoleoyl)-lipid IVA(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl)-lipid IVA. +86289145,1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate. +119268,"Phaseollidin is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10." +62936,"Atenolol acid is a monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid, an aromatic ether, a secondary amino compound and a secondary alcohol." +135886636,"Coelenterazine h dioxetanone is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Renilla luciferin. It has a role as a member of oxidized luciferins. It is a member of pyrazines, an organic peroxide, a member of phenols, an aromatic amine and a secondary amino compound. It derives from a Renilla luciferin." +71296194,3-amino-3-deoxy-D-glucopyranose(1+) is a primary ammonium ion resulting from the protonation of the amino group of 3-amino-3-deoxy-D-glucopyranose. It is a primary ammonium ion and an organic cation. It is a conjugate acid of a 3-amino-3-deoxy-D-glucopyranose. +453654,"Michellamine A is a dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It is an isoquinoline alkaloid, a polyphenol, a ring assembly, a member of isoquinolines, an aromatic ether, a methoxynaphthalene and a member of naphthols." +189028,2-methyl-3-ketovaleric acid is a 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3. It has a role as a human metabolite. It derives from a valeric acid. +440258,"N-benzoyl-4-methoxyanthranilic acid is a member of the class of benzamides that results from the formal condensation of benzoic acid with the amino group of 4-methoxyanthranilic acid. It is a monocarboxylic acid, a member of benzoic acids and a member of benzamides. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-methoxyanthranilate." +56927847,Copal-8-ol diphosphate is a diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a copal-8-ol diphosphate(3-). +22673275,"Fipronil-desulfinyl is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes and a nitrile." +86453,"Cloransulam-methyl is the methyl ester of cloransulam. An inhibitor of acetohydroxyacid synthase (AHAS), it prevents the synthesis of amino acids in plants and is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It is not approved for use within the European Area. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a methyl ester, a sulfonamide, a member of monochlorobenzenes, an organofluorine compound and a member of triazolopyrimidines. It derives from a cloransulam." +118987325,N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine is a sphingomyelin obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid. +5315773,"Centaureidin is a trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone." +54726726,"5a,11a-dehydrooxytetracycline is a member of the class of tetracyclines with formula C22H22N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. It has a role as a bacterial metabolite. It is a tautomer of a 5a,11a-dehydrooxytetracycline zwitterion." +8785,Benzyl acetate is the acetate ester of benzyl alcohol. It has a role as a metabolite. It is an acetate ester and a benzyl ester. +17754204,"2-hydroxy-L-tryptophan is an optically active form of 2-hydroxytryptophan having L-configuration. It is a 2-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative." +82494,"2-naphthyl octanoate is a octanoate ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is an octanoate ester, an aromatic ester and a member of naphthalenes. It derives from a 2-naphthol." +86290016,N-hexanoylsphingosine 1-phosphate is a ceramide 1-phosphate in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylsphingosine 1-phosphate(2-). +4632710,"3-propylmalic acid is a dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-propylmalate(2-)." +132282513,"Trp-Tyr-Gly-Tyr-His-His is an oligopeptide comprising L-tryptophan, L-tyrosine, glycine, L-tyrosine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope." +14108943,"29-hydroxyfriedelan-3-one is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a primary alcohol. It derives from a hydride of a friedelane." +44602421,Beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-L-Lys-(D-Ala)2 is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage. +9900065,His-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine. It derives from a L-histidine and a L-isoleucine. +445858,"Ferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as an antioxidant, a MALDI matrix material, a plant metabolite, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It is a conjugate acid of a ferulate." +91825601,Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp is a glucotetrose consisting of alpha-maltotriose with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose. +10930068,"(2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside is a monosaccharide derivative that is eriodictyol attached to a (6''-O-galloyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a gallate ester, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol." +5282443,"Triprolidine is an N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It is a N-alkylpyrrolidine, a member of pyridines and an olefinic compound. It is a conjugate base of a triprolidine(1+)." +70679123,Perampanel hydrate is a hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It contains a perampanel. +70678858,N-acyl-1-deoxy-4-hydroxysphinganine is a ceramide that consists of 1-deoxy-4-hydroxysphinganine in which one of the hydrogens of the amino group is substituted by a fatty acyl group. It is a ceramide and a member of phytoceramides. +21923198,2-nitrotyrosine is a non-proteinogenic alpha-amino acid that is tyrosine substituted by a nitro group at position 2. It is a nitrotyrosine and a member of 3-nitrophenols. +3001858,"Metam is a member of the class of dithiocarbamic acids that is dithiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamic acids. It is a conjugate acid of a metam(1-)." +135956776,5-hydroxy-2-furoyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is a conjugate base of a 5-hydroxy-2-furoyl-CoA. +10060362,"1,2,5-trihydroxyxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted bybhydroxy groups at positions 1, 2 and 5. It is isolated from Garcinia subelliptica. It has a role as a metabolite. It is a member of xanthones and a polyphenol." +3615,Alpha-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has a role as a H3-receptor agonist and an animal metabolite. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine. +10570227,Alpha-D-Gal-(1->3)-alpha-D-Gal-OMe is a disaccharide derivative comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose. +5460952,D-phenylalaninium is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of a D-phenylalanine. It is an enantiomer of a L-phenylalaninium. +5352435,"Citral dimethyl acetal is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It derives from a citral." +56833384,"Longirostrerone C is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone and an organic heterotricyclic compound." +11347622,"Ophioglonol is a hydroxy homoflavonoid that is 2-phenyl-4H-chromen-4-one substituted by hydroxy groups at positions 5, 7, 3' and 4' and a hydroxymethyl group at position 3. It is isolated from the whole plant of Ophioglossum pedunculosum. It has a role as a plant metabolite." +8929,"Sodium cyanide is a cyanide salt containing equal numbers of sodium cations and cyanide anions. It has a role as an EC 1.15.1.1 (superoxide dismutase) inhibitor. It is a cyanide salt, a one-carbon compound and a sodium salt." +25245853,9-ribosyl-trans-zeatin 5'-phosphate(2-) is a organophosphate oxoanion that is that is AMP(2-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-monophosphate. +123912,Alpha-D-galactose 1-phosphate is a D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactopyranose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-galactose. It is a conjugate acid of an alpha-D-galactose 1-phosphate(2-). +70678776,Hypusinate is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of hypusine. It is a conjugate base of a hypusine. +6849,1-nitronaphthalene is a mononitronaphthalene substituted by a nitro group at position 1. It has a role as an environmental contaminant and a mouse metabolite. +56599863,"Rubiyunnanol A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a diol." +688447,Dihydrozeatin is a 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has a role as a cytokinin and a plant metabolite. +984170,"CCT-018159 is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols." +24892856,Bumadizone calcium hemihydrate is a hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone calcium. +70678530,Heparan sulfate alpha-D-glucosaminide 3-sulfate is a heparan sulfate having an 3-O-sulfo-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a heparan alpha-D-glucosaminide and a member of heparan sulfates. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion. +21140178,"(S)-4,5-dihydroxy-2-oxopentanal is a ketoaldopentose and deoxypentose that is 2-oxopentanal that is substituted at positions 4 and 5 by hydroxy groups (the 4S) enantiomer). It is a 2-oxo aldehyde, a primary alcohol, a secondary alcohol, a glycol, a ketoaldopentose and a deoxypentose." +167889,"3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(1),Delta(4)-steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane." +10187270,Beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate. +90657582,Nocardicin C dizwitterion is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of nocardicin C; major species at pH 7.3. It is a tautomer of a nocardicin C. +11753871,"Syncarpamide is an alkaloid that is the di-O-cinnamoyl derivative of 3,4-di-O-methylnorepinephrine. Isolated from Zanthoxylum syncarpum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enamide, a cinnamate ester, an alkaloid and a secondary carboxamide. It derives from a trans-cinnamic acid and a (S)-noradrenaline." +102571787,"8,20-DiHETE is a DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from an 8-HETE. It is a conjugate acid of an 8,20-DiHETE(1-)." +135600931,GDP-D-glycero-alpha-D-manno-heptose(2-) is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a GDP-D-glycero-alpha-D-manno-heptose. +25010748,"2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone is a polyprenylbenzoquinone that is 2-decaprenyl-1,4-benzoquinone carrying additional methyl and methoxy substituents at positions 3 and 6 respectively. It has a role as a human metabolite and a bacterial metabolite." +50909809,"Alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end). It is a glucosamine oligosaccharide and an amino hexasaccharide." +132472311,"(4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid is a oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate." +9822866,"Carmoxirole hydrochloride is a hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as a dopamine agonist, an antihypertensive agent and a platelet aggregation inhibitor. It contains a carmoxirole(1+)." +86289631,S. flexneri serotype 1a O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (65% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1a and shows the most common repeating unit. It has a role as an antigen. +23241229,3-deoxy-D-glycero-beta-D-galacto-nonulosonate is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid It has a role as a bacterial metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. +45266904,"PAL is a polyamide that is an oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier. It contains a L-lysine residue." +45266615,"Thiophene-2-carbonyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a thiophene-2-carbonyl-CoA." +188235,Hamacanthin B is an optically active form of hamacanthin A having S-configuration. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. +24778721,"1-hexadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5E,8E,11E,14E-eicosatetraenoyl respectively. It has a role as a mouse metabolite." +132282510,"5'-GAGAGACCCAC-3' RNA fragment is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C." +91828285,(3S)-3-hydroxyoleoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxyoleic acid. It is a long-chain (3S)-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyoleoyl-CoA(4-). +5034182,"5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate is an organophosphate oxoanion obtained by deprotonation of the phospho and sulfo groups of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It is an organophosphate oxoanion and an organosulfonate oxoanion. It is a conjugate base of a 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid." +91972302,(2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid is a C78 alpha-mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate. +45479346,"Trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose." +40507900,N-carbamoyl-L-cysteinate(1-) is an N-acyl-L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3. It is a conjugate base of a N-carbamoyl-L-cysteine. +6441293,"Coniferyl benzoate is a benzoate ester obtained by the formal condensation of coniferol with benzoic acid. It has a role as an antifeedant, an allelochemical and a plant metabolite. It is a benzoate ester and a member of guaiacols. It derives from a coniferol." +9865442,"Loteprednol is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, an androstanoid, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an antilipemic drug." +6776,Anthraflavic acid is a dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has a role as an antimutagen and a plant metabolite. It derives from a hydride of an anthracene. +9547071,1-oleoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. +70697869,"Impatienolate is an organic sodium salt that is the disodium salt of impatienol. Isolated from the corolla of Impatiens balsamina, it exhibits inhibitory activity against COX-2. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains an impatienol(2-)." +1183,"Vanillin is a member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has a role as a plant metabolite, a flavouring agent, an antioxidant and an anticonvulsant. It is a member of phenols, a monomethoxybenzene and a member of benzaldehydes." +7043901,L-isoleucine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-isoleucine; major species at pH 7.3. It is a tautomer of a L-isoleucine. +86289302,"Dihydrophloroglucinol(1-) is an organic anion that is the conjugate base of dihydrophloroglucinol, obtained by deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a dihydrophloroglucinol." +452306,Pantethine is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid. +6591,"1,1,2,2-tetrachloroethane is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2." +70678953,"CMP-N,N-diacetyllegionaminic acid is a CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. It derives from a legionaminic acid. It is a conjugate acid of a CMP-N,N-diacetyllegionaminate(2-)." +11865354,Thebaine(1+) is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of a thebaine. +5317291,"Eupatolitin is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively. It is a tetrahydroxyflavone, a dimethoxyflavone and a member of flavonols. It derives from a flavone." +145864712,"2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltriacont-2-enoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoic acid. It has a role as an allergen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +44629505,Ectoinate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine. +11966125,Itaconyl-CoA is the S-itaconyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of an itaconyl-CoA(5-). +5460146,D-mannosyl undecaprenyl phosphate is a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl undecaprenyl phosphate(1-). +2369,"Betaxolol is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent and a sympatholytic agent." +122391268,"Beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative." +9855343,Elisidepsin is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent. +99716,Glu-Asp is a dipeptide composed of L-glutamic acid and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-aspartic acid. +53262744,"(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-cinnamoyloxylathyra-5,12-dien-3-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and a cinnamate ester." +24778826,"1-octadecanoyl-2-[(10Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (10Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a dihomolinoleic acid and an octadecanoic acid." +35969,"Thiocyclam oxalate is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has a role as an agrochemical, a nicotinic acetylcholine receptor agonist and an insecticide. It contains a thiocyclam(1+) and an oxalate(1-)." +6477676,"3-geranyl-2,4,6-trihydroxybenzophenone is a member of the class of benzophenones that is benzophenone substituted by a geranyl group at position 3 and hydroxy groups at positions 2, 4 and 6 respectively. Isolated from Leontonyx and Garcinia vieillardii, it exhibits a significant antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of benzophenones and a polyphenol." +86583444,1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine. +151008,N-hexadecanoylglycine is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a marine metabolite and a human metabolite. It is a fatty amide and a N-acylglycine 16:0. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylglycinate. +20843364,2-methylbutylglucosinolic acid is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a 2-methylbutylglucosinolate. +10220503,"Tasimelteon is a member of the class of 1-benzofurans that is propionamide in which one of the amide hydrogens is replaced by a [(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl group. A melatonin receptor agonist used for the treatment of non-24-hour sleep-wake disorder. It has a role as a melatonin receptor agonist. It is a monocarboxylic acid amide, a member of 1-benzofurans and a member of cyclopropanes. It derives from a propionamide." +44263836,"2,9-diamino-5,7-bis(trimethylsilyl)benzo[a]pyrimido[2,1,6-cd]pyrrolizine-3,4,8-tricarbonitrile is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions." +4192,"Midazolam is an imidazobenzodiazepine that is 4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted by a methyl, 2-fluorophenyl and chloro groups at positions 1, 6 and 8, respectively. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, an apoptosis inducer, an antineoplastic agent, a muscle relaxant, a sedative, a general anaesthetic and a central nervous system depressant. It is an organochlorine compound, an imidazobenzodiazepine and a member of monofluorobenzenes." +2901,1-aminocyclopentanecarboxylic acid is a non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. It has a role as an EC 2.5.1.6 (methionine adenosyltransferase) inhibitor. +11966109,"Ent-kaurene is a tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene. It derives from a hydride of an ent-kaurane." +70679146,"3-methyl-1,2-didehydro-2,3-dihydrosqualene is a triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a squalene." +90658185,3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-) is a carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate. +118797951,"N-tetracosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid." +71464602,"Ala-Val-Asp-Pro is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-proline." +493587,Alpha-D-galactosamine 1-phosphate is a D-galactosamine 1-phosphate in which the anomeric centre has alpha configuration. It is a tautomer of an alpha-D-galactosamine 1-phosphate zwitterion. +637797,4-chlorocinnamic acid is an organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring. It derives from a trans-cinnamic acid. +90657848,Pelargonidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of pelargonidin; major species at pH 7.3. It is a conjugate base of a pelargonidin. +9548609,"(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid is a hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate." +56927907,"Abacavir 5'-carboxylic acid is a monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has a role as a metabolite. It derives from an abacavir." +8133,"2-butoxyethanol is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171℃) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and an ether." +13833982,Methyl cis-10-pentadecenoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of cis-10-pentadecenoic acid with the hydroxy group of methanol. It has a role as an algal metabolite. It derives from a cis-10-pentadecenoic acid. +86290107,"Thiacloprid-amide is a monochloropyridine that is 2-chloropyridine substituted by a [2-(carbamoylimino)-1,3-thiazolidin-3-yl]methyl group at position 5. It is a metabolite of the insecticide thiacloprid. It has a role as a marine xenobiotic metabolite. It is a member of thiazolidines, a monochloropyridine and a member of ureas." +452707,Gallotannin is a class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). It derives from a gallic acid. +25244796,"15-oxo-ETE(1-) is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 15-oxo-ETE." +70679132,N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +93134,"Dimyristoyl phosphatidic acid is a phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl. It is a conjugate acid of a 1,2-dimyrsitoylphosphatidate(2-)." +440930,"Reticulinylium is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic cation. It derives from a reticuline." +126456483,"(24S)-hydroxycholesterol 3,24-disulfate is a steroid sulfate that is (24S)-24-hydroxycholesterol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 3,24-disulfate(2-)." +9887812,"Solabegron is a carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a substituted aniline, a member of monochlorobenzenes, a secondary amino compound and a carboxybiphenyl." +102290074,"2-epi-valiolone is a cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S). It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a tertiary alcohol." +14159790,"Blazein is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 5alpha-hydroxy steroid and an ether." +46173735,UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine is a UDP-amino sugar that is UDP-N-acetyl-alpha-D-glucosamine having an alpha-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-). +136759,Trans-4-tert-butylcyclohexanecarboxylic acid is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane. +52921810,"(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 17, 20, 23, 26 and 29 (the 17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate." +138911122,(-)-echitovenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-echitovenine. It is an enantiomer of a (+)-echitovenine(1+). +46931169,"Trans,poly-cis-decaprenyl diphosphate(3-) is trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a trans,poly-cis-decaprenyl diphosphate." +70679133,N-docosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +85787655,3-hydroxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 3 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 3-hydroxy-5-methyl-1-naphthoate. +70679189,N-octadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine. +104820,"Arsenocholine is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has a role as a marine metabolite, a xenobiotic and a human urinary metabolite. It is an arsonium ion and an organoarsenic compound." +21680363,"Methylphosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of methylphosphonic acid, obtained by deprotonation of one of the two phosphonate OH groups. It is a conjugate base of a methylphosphonic acid. It is a conjugate acid of a methylphosphonate(2-)." +1548887,"Sulindac is a monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antineoplastic agent, a non-narcotic analgesic, an antipyretic, an analgesic, a prodrug, a tocolytic agent and an apoptosis inducer. It is a sulfoxide, a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid." +90659903,"3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine is a dicarboxylic acid diamide consisting of 3-aminoalanine in which the alpha-amino fuunction is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is an epoxide, a dicarboxylic acid diamide and a beta-amino acid. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion." +40430269,"Arformoterol(1+) is an ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an arformoterol. It is an enantiomer of a (S,S)-formoterol(1+)." +56947150,"Saxitoxin is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has a role as a neurotoxin, a toxin, a sodium channel blocker and a marine metabolite. It is a carbamate ester, a member of guanidines, an alkaloid, a pyrrolopurine and a ketone hydrate." +129626735,2-hydroxydodecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It derives from a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA. +86289640,S. flexneri serotype 1a O-polysaccharide (O factor 9-negative) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue. It has a role as an antigen. +64972,"(+)-calanolide A is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a delta-lactone, a cyclic ether and a secondary alcohol." +5083,"Ro 31-8220 is an imidothiocarbamic ester, a member of indoles and a member of maleimides. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide." +52952322,"Ohchinin acetate is a natural product found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cinnamate ester, an organic heteropentacyclic compound, a member of furans, a limonoid and a methyl ester." +71296208,1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate. +52921663,Alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol is a glycoside comprising the linear hexasaccharide derivative alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a hexasaccharide derivative. It derives from a myo-inositol. +25320820,"16(S)-HETE(1-) is a 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(S)-HETE. It is an enantiomer of a 16(R)-HETE(1-)." +441764,"Silychristin is a flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has a role as a radical scavenger, a lipoxygenase inhibitor, a prostaglandin antagonist and a metabolite. It is a flavonolignan, a member of 1-benzofurans, a polyphenol, an aromatic ether and a secondary alpha-hydroxy ketone." +71296157,1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as 9Z-octadecenoyl; major species at pH 7.3. It is a conjugate base of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol). +76726,"5,6-diaminouracil is an aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups. It is a pyrimidone, an aminouracil and a diamine." +118704577,"Formycin 3',5'-cyclic phosphate is a nucleoside 3',5'-cyclic phosphate derived from formycin A. It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide, a C-glycosyl compound and a pyrazolopyrimidine. It derives from a formycin A." +52921822,"(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid is a very long-chain omega-6 fatty acid that is triacontanoic acid having five double bonds located at positions 12, 15, 18, 21 and 24 (the 12Z,15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate." +53262371,"(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3." +6446,"Fluoxymesterone is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent." +101707492,"Wilforic acid is a pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols." +248666,"2-[4-(acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7 and 8 and an acetoxy group at position 4'. It is a tetramethoxyflavone and an acetate ester. It derives from a flavone." +16655065,"Rhuscholide A is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of 1-benzofurans, a gamma-lactone and a member of phenols." +45266890,4-allyl-2-isopropoxyphenol is a phenylpropanoid that is an analogue of eugenol in which an isopropoxy group replaces the methoxy group. It derives from a catechol. +56833554,"Calysolin III is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid." +91861102,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a linear amino hexasaccharide comprising a (1->3), (1->4), (1->3), (1->4), (1->3) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +9357,Potassium sodium L-tartrate is the organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1). It has a role as a laxative. It is a potassium salt and an organic sodium salt. It contains a L-tartrate(2-). +52926271,"1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)." +5282260,"Prostaglandin D3 is a member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D3(1-)." +10922432,Hypusine is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a hypusinate. +5365374,Gondamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z)-icos-11-enoic acid with ammonia. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid. +21951818,"Guanidinoacetate is a monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a guanidinoacetic acid." +53481854,"1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-)." +8614,"2-iodohippuric acid is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a N-acylglycine, an organoiodine compound and a member of benzamides. It is a conjugate acid of a 2-iodohippurate." +54584202,"Gordonoside M is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane." +86289113,"1beta-glutathionylseleno-N-acetyl-D-galactosamine is a glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has a role as a human xenobiotic metabolite. It is an organoselenium compound, a thioselenide, a glutathione conjugate and a monosaccharide derivative. It derives from a N-acetyl-beta-D-galactosamine." +49852324,"Trypanothione(1+) is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione." +53262347,Alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +46174032,5''-phosphoribostamycin is a glycoside phosphate that is ribostamycin (vistamycin) in which the ribofuranosyl residue is substituted at position 5 by a phosphate group. It is an amino cyclitol glycoside and a glycoside phosphate. It derives from a ribostamycin. It is a conjugate base of a 5''-phosphoribostamycin(2+). +144194,Tetra-tert-butyltetrahedrane is a polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a tert-butyl group. It derives from a hydride of a tetrahedrane. +23494,Tetratetracontane is a long-chain alkane consisting of an unbranched chain of 44 carbon atoms. It has a role as a human metabolite. +5460631,"Protium atom is the stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first). It contains a proton." +25102847,"Cabozantinib is a dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an organofluorine compound, an aromatic ether and a dicarboxylic acid diamide." +21594790,"Cycloeucalenone is a pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has a role as a plant metabolite. It is a 3-oxo-5alpha-steroid, a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a 5alpha-ergostane." +91694,1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. It is a member of piperidines and a tertiary amine. +54675846,"2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid." +62929,Dexonorgestrel is a 17alpha-hydroxy steroid and a terminal acetylenic compound. It derives from a norgestrel. It is an enantiomer of a levonorgestrel. +98,"3-mercaptopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a sulfanyl group at position 3. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and an antidote to cyanide poisoning. It is a 2-oxo monocarboxylic acid and a thiol. It derives from a pyruvic acid. It is a conjugate acid of a 3-mercaptopyruvate." +7504,"Benzylamine is a primary amine compound having benzyl as the N-substituent. It has been isolated from Moringa oleifera (horseradish tree). It has a role as an EC 3.5.5.1 (nitrilase) inhibitor, a plant metabolite and an allergen. It is a primary amine and an aralkylamine. It is a conjugate base of a benzylaminium." +3760,"1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether and a member of imidazoles." +27885548,Tetracycline(1-) is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion. +71627308,1-palmitoleoyl-sn-glycerol 3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitoleoyl-sn-glycerol 3-phosphate It is a conjugate base of a 1-palmitoleoyl-sn-glycerol 3-phosphate. +73400,"Dauricine is a bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has a role as a plant metabolite. It is a tertiary amino compound, a member of phenols, an aromatic ether, a member of isoquinolines and a bisbenzylisoquinoline alkaloid." +11954141,"16beta-methylpregn-4-ene-3,20-dione is a 3-oxo Delta(4)-steroid that is progesterone substituted by a beta-methyl group at position 16. It is a 20-oxo steroid and a 3-oxo-Delta(4) steroid. It derives from a progesterone. It derives from a hydride of a pregnane." +8635,Methyl anthranilate is a benzoate ester that is the methyl ester of anthranilic acid. It has a role as a metabolite and a flavouring agent. It derives from an anthranilic acid. +108143,"Tamibarotene is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-carbamoylbenzoic acid and a terephthalic acid." +6950207,D-leucine zwitterion is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. It is a tautomer of a D-leucine. +6931075,D-alpha-phenylglycine zwitterion is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a D-alpha-phenylglycine. +91825674,"(3E)-nonenoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3E)-nonenoyl-CoA." +641385,"Cefazolin(1-) is a cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin. It is a conjugate base of a cefazolin." +6024,"Cefalotin is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a semisynthetic derivative, a beta-lactam antibiotic allergen, a cephalosporin, a carboxylic acid, a member of thiophenes and an azabicycloalkene. It is a conjugate acid of a cefalotin(1-)." +21606999,Beta-D-GlcpNAc-(1->3)-alpha-D-Glcp is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-glucose. +135764911,"Primapterin is a member of the class of biopterins that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 7 respectively. It has a role as a metabolite." +86290184,Trilinoleoyl 2-monolysocardiolipin is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a trilinoleoyl 2-monolysocardiolipin(2-). +554363,"1,3,5-pentanetriol is a triol that is pentane with the three hydroxy groups located at positions 1,3 and 5. It derives from a hydride of a pentane." +138756170,(9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is a conjugate base of a (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. +135410720,"8-azahypoxanthine is a triazolopyrimidine that consists of 1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo substituent at position 7. It has a role as an antimalarial and an EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor. It is a nucleobase analogue and a member of triazolopyrimidines." +9571062,"Nifurtoinol is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a nitrofuran antibiotic, an imidazolidine-2,4-dione, an organonitrogen heterocyclic antibiotic and a hydrazone. It derives from a semicarbazide." +72551512,"(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)." +5462874,"1,2,3-trilinolenoylglycerol is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linolenic acid. It derives from an alpha-linolenic acid." +21145077,2-(hydroxymethyl)-4-oxobutanoate is the conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a 2-(hydroxymethyl)-4-oxobutanoic acid. +35020807,"(4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid." +13071542,"(2R,5S)-4-dodecyl-2,5-dimethylmorpholine is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is an enantiomer of a (2S,5R)-4-dodecyl-2,5-dimethylmorpholine." +9897094,1-(3-O-sulfo-beta-D-galactosyl)-N-palmitoylsphingosine is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. +644162,4-nitrophenyl alpha-L-arabinoside is an alpha-L-arabinopyranoside having a 4-nitrophenyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside and a C-nitro compound. It derives from a 4-nitrophenol. +24766619,"Aspergillide B is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol." +421,"Dihydrolipoic acid is a thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has a role as a neuroprotective agent, an antioxidant and a human metabolite. It derives from an octanoic acid. It is a conjugate acid of a dihydrolipoate." +92272,Monoisobutyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol. +122356,"N-acetylputrescine is an N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. It has a role as a metabolite and a mouse metabolite. It is a N-monoacetylalkane-alpha,omega-diamine and a N-substituted putrescine. It is a conjugate base of a N-acetylputrescinium." +56834382,"Rel-(-)-(1S,4R,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol." +44602461,Amoxicilloyl-benzylamine is amide formed between amoxicillin and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an amoxicilloyl group. +91826607,"3,4-dimethylindole-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of 3,4-dimethylindole-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3,4-dimethylindole-2-carboxylic acid." +13991612,N-acetyl-9-O-acetyl-alpha-neuraminic acid is a member of the class of N-acetylneuraminic acids that is alpha-neuraminic acid which has acetylated on N-5 and O-9. It derives from an alpha-neuraminic acid. +52923832,"1-icosyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as icosyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid." +51349161,"Asp-Phe-Val-Tyr is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-valine, and L-tyrosine units joined in sequence. It derives from a L-aspartic acid, a L-phenylalanine, a L-valine and a L-tyrosine." +70680375,N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +6918845,"PMX-205 is a homodetic cyclic peptide resulting from the formal condensation of the carboxy group of N(2)-(3-phenylpropanoyl)-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-L-arginine with the 5-amino group of the N(2)-acylornithyl residue. It has a role as an antagonist, an anti-inflammatory agent and a C5a receptor antagonist. It is an azamacrocycle and a homodetic cyclic peptide." +7515,"N-methylaniline is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It derives from an aniline." +16719221,"CH5126766 is a member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carring an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an aryloxypyrimidine, a member of coumarins, a member of pyridines, an organofluorine compound and a member of sulfamides." +200149,"6beta-hydroxyprogesterone is a 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a 6beta-hydroxy steroid." +91734,"Teflubenzuron is a N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a dichlorobenzene, a N-acylurea and a difluorobenzene. It derives from a N-benzoylurea." +24778531,1-decanoyl-2-oleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 28:1 in which the acyl groups specified at positions 1 and 2 are decanoyl and (9Z-octadecenoyl respectively. It is a phosphatidylcholine 28:1 and a decanoate ester. It derives from an oleic acid. +25244737,Beta-L-arabinose 1-phosphate(2-) is dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a beta-L-arabinose 1-phosphate. +91862759,Beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-alpha-D-GalNAc is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is a beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc and a glucosamine oligosaccharide. +20848984,"5b-cholestane-3a,7a,12a,23S,25-pentol is a 12-hydroxy steroid, a 25-hydroxy steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 23-hydroxy steroid. It derives from a hydride of a 5beta-cholestane." +71567,D-phenylalanine is the D-enantiomer of phenylalanine. It is a phenylalanine and a D-alpha-amino acid. It is a conjugate base of a D-phenylalaninium. It is a conjugate acid of a D-phenylalaninate. It is an enantiomer of a L-phenylalanine. It is a tautomer of a D-phenylalanine zwitterion. +137333886,"N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide, a member of pyridines and a N-methylpiperazine." +46931132,"Ditrans,polycis-dodecaprenyl diphosphate is a dodecaprenyl diphosphate having two (E)- and nine (Z)-double bonds. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl diphosphate(3-)." +6511,Tetraethyllead is an organolead compound consisting of four ethyl groups joined to a central lead atom. It derives from a hydride of a plumbane. +126843481,"Hyocholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of hyocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyocholic acid 24-O-(beta-D-glucuronide)." +25244554,9-(alpha-D-glucosyl)-cis-zeatin is an N-glycosylzeatin that is cis-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine. +759471,"3-nitro-D-tyrosine is a 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a 3-nitrotyrosine, a D-tyrosine derivative and a D-alpha-amino acid. It is an enantiomer of a 3-nitro-L-tyrosine." +50909817,"Benzylpenillamine is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine." +45480655,N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion is an amino acid zwitterion that is the zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. +56927730,"N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-cysteine derivative." +50900673,"(+)-(5S,7R)-7-ethoxy-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols, a tricyclic diterpenoid and an ether." +10337896,"Demethoxyfumitremorgin C is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heteropentacyclic compound." +86289664,"(2E,7R)-7-hydroxyoct-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid." +5363397,"(6E)-8-hydroxygeraniol is a monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is a monoterpenoid, a member of prenols and a diol." +10219885,"Plastoquinone is a polyprenylbenzoquinone that is 2,3-dimethylbenzoquinone with a polyprenyl side chain at position 5. There are several naturally-occurring plastoquinones with side chains of different length (containing between 6 and 9 isoprene units)." +62156,"Carfentanil is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide." +6508737,"Bilirubin XIIIalpha is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of endovinyl type only. It is a member of biladienes and a dicarboxylic acid." +25256842,"Monodictyochromone B is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, an antineoplastic agent and a P450 inhibitor. It is a gamma-lactone, a secondary alcohol and a chromanone." +16718874,3-(2-methoxyethoxy)propanoic acid is a monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether. +115127,"Ponasterone A is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid." +11027,Thujone is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a thujane monoterpenoid and a cyclic terpene ketone. +136093820,8-oxo-dGTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups. It is a conjugate base of an 8-oxo-dGTP. It is a conjugate acid of an 8-oxo-dGTP(4-). +21576169,"23,24-dimethylcholest-16(17)-E-en-3beta,5alpha,6beta,20(S)-tetrol is a 3beta-hydroxy steroid consisting of 23,24-dimethylcholest-16-ene substituted by hydroxy groups at positions 3, 5, 6 and 20 (the 3beta,5alpha,6beta,20S stereoisomer). Isolated from the soft coral Sarcophyton trocheliophorum, it exhibits cytotoxic activity against human cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a 5alpha-hydroxy steroid, a 3beta-hydroxy steroid, a 6beta-hydroxy steroid and a 20-hydroxy steroid." +54689128,"Desmethylnectriapyrone is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, hydroxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. It is a member of nectriapyrones and an organic hydroxy compound." +360637,1-carboxyvinyl carboxyphosphonate is an organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents. It is an organic phosphonate and a phosphonic ester. It is a conjugate acid of a 1-carboxylatovinyl carboxylatophosphonate(3-). +5320686,"Tribuloside is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol and a trans-4-coumaric acid." +146026591,"Apelin-12(3+) is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-12. It is the major species at pH 7.3. It is a conjugate acid of an apelin-12." +11029347,"Rotundifolioside H is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane." +15922818,"Delphinidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester and a polyphenol. It derives from a trans-4-coumaric acid and a delphinidin." +69886,Tert-butyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. It is a benzoate ester and a tert-butyl ester. It derives from a benzoic acid. +24779331,1-octadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-38:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid. +121596204,"2-methoxyacetaminophen glucuronide(1-) is a beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen glucuronide." +14940714,"Cyclo[18]carbon is an allotrope of carbon with molecular formula C18 existing as a ring of eighteen carbon atoms, connected by alternating triple and single bonds. It is an elemental carbon and a carbocyclic compound." +145944426,"[alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a myo-inositol monophosphate derivative, a glycoside and a tetrasaccharide derivative. It derives from a myo-inositol." +16215147,"(2S)-5,7,3',5'-tetrahydroxyflavanone-7-O-beta-D-glucopyranoside is a flavanone glycoside that is (2S)-5,7,3',5'-tetrahydroxyflavanone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Jasminum lanceolarium, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside." +54717357,"Fumigermin is a member of the class of nectriapyrones that is 2H-pyran-2-one which is substituted at positions 3, 4, 5 and 6 by methyl, hydroxy, methyl and but-2-en-2-yl groups, respectively. It is a secondary metabolite produced by Aspergillus fumigatus and inhibits germination of spores of the inducing Streptomyces rapamycinicus. It has a role as an Aspergillus metabolite. It is an organic hydroxy compound and a member of nectriapyrones." +5311364,"11-dehydrocorticosterone is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a human metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an 11-oxo steroid, a corticosteroid and a primary alpha-hydroxy ketone. It derives from a corticosterone." +25245316,3-oxotetradecanoyl-CoA(4-) is tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxotetradecanoyl-CoA. +10021867,"WF14865A is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide." +9828474,"IC202B is a C-nitro compound isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent and an immunosuppressive agent. It is a C-nitro compound, a hydroxamic acid and a primary amino compound." +24796784,(9-methyldecyl)sulfamate is an organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (9-methyldecyl)sulfamic acid. +46878429,3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) is a monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine. +70678782,Fumigaclavine C(1+) is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine C. +5478,"Timolol is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole." +7322,"5-sulfosalicylic acid is an arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. It has a role as a metabolite. It is an arenesulfonic acid, a member of benzoic acids and a member of phenols. It derives from a benzoic acid and a phenol." +71581015,"Beta-hydroxywybutosine 5'-monophosphate is a ribonucleotide that is the 5'-monophosphate derivative of beta-hydroxywybutosine. It is a ribonucleotide, a methyl ester and a carbamate ester. It derives from a guanosine 5'-monophosphate and a wybutosine 5'-monophosphate." +11361458,"(2R*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E)-7-nonadien-6-onyl]furo[3,2-c]coumarin is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-3(E)-7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effect on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid." +24798719,2-hydroxybutanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybutanoic acid. It is a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxybutyric acid. It is a conjugate acid of a 2-hydroxybutanoyl-CoA(4-). +5459802,L-dopachrome is the L-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a L-dopachromate. It is an enantiomer of a D-dopachrome. +6178111,"Proguanil is a biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells. It has a role as an antimalarial, an antiprotozoal drug and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a member of biguanides and a member of monochlorobenzenes." +118796930,D-ribose 5-triphosphate(4-) is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 5-triphosphate. +7433,"3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a C-nitro compound and a member of benzoic acids." +86289196,Pristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a pristanoyl-CoA. +118025122,"(S)-fluoxapiprolin is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has a role as a fungicide. It is an enantiomer of a (R)-fluoxapiprolin." +2733794,"5-bromo-4-chloro-3-indolyl sulfate is an aryl sulfate that is indoxyl sulfate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, a member of indoles and an aryl sulfate. It derives from an indoxyl." +24798716,"2,3-dihydroxy-2,3-dihydrobenzoyl-CoA is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It derives from a benzoyl-CoA and a 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-)." +6438394,"Myriocin is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has a role as an antimicrobial agent, an antifungal agent, an immunosuppressive agent, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor, an apoptosis inducer, an antineoplastic agent and a fungal metabolite. It is a sphingoid, an alpha-amino fatty acid and a non-proteinogenic alpha-amino acid." +3194,"Ebselen is a benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has a role as a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an antioxidant, a hepatoprotective agent, a genotoxin, a radical scavenger, an enzyme mimic, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an EC 3.5.4.1 (cytosine deaminase) inhibitor and an EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor." +122198201,"5'-GUAUGCAUAGGC-3' RNA fragment is an RNA fragment comprised of four guanosine, three adenosine, three uridine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-A-U-G-C-A-U-A-G-G-C." +5312512,"10-nonadecenoic acid is a monounsaturated fatty acid that is nonadecanoic acid with a double bond at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a 10-nonadecenoate." +86289224,"Beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched oligosaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide." +70678635,GammaGluCys(IAN)Glu(2-) is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is a conjugate base of a gammaGluCys(IAN)Glu. +51041752,"Comazaphilone C is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols and a member of isochromenes." +6276412,"(2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid is a muconic semialdehyde that is hexa-2,4-dienoic acid substituted at positions 4 and 6 by hydroxy and oxo groups respectively (the 2E,4Z-isomer). It is a muconic semialdehyde and a 3-oxo aldehyde. It is a conjugate acid of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate." +91695386,2-methylbutyl 2-acetyloxyacetate is an acetate ester obtained by the formal condensation of the carboy group of (acetyloxy)acetic acid with 2-methylbutanol. It has a role as a metabolite. +44140618,"CellTracker red CMTPX 6-isomer is the 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome." +17756765,4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate is a polyprenyl glycosyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose and an all-trans-undecaprenol. It is a tautomer of a 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate. +40481312,"(3S,4R)-BW 245C is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is an enantiomer of a (3R,4S)-BW 245C." +73675,"Flusilazole is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monofluorobenzenes, a member of triazoles, an organosilicon compound, a conazole fungicide and a triazole fungicide." +71581260,"(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA." +49852325,"Dihydrostreptomycin 3'alpha,6-bisphosphate(1-) is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is a conjugate base of a dihydrostreptomycin 3'alpha,6-bisphosphate." +45266571,3-hydroxy-2-methylpropanoyl-CoA(4-) is tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxy-2-methylpropanoyl-CoA. +2519,"Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine." +24778634,"1-tetradecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:4 in which teh acyl groups specified at positions 1 and 2 are tetradecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 34:4 and a tetradecanoate ester. It derives from an arachidonic acid." +129011069,"19-oxo-5alpha-dihydrotestosterone is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo susbstituent at position 19. It has a role as a human urinary metabolite. It is a 3-oxo-5alpha-steroid, an androstanoid, a 17beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane." +151003,Arg-Pro is a dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. It derives from a L-arginine and a L-proline. +91845744,"Alpha-D-GlcpNAc-(1->3)-[alpha-D-Glcp-(1->2)]-D-Galp is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides." +136273280,"Poly[d(TC)].poly[d(GA)] is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and deoxycytidine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand beiing connected by 3'->5' phosphodiester linkages. It contains a poly[d(GA)] and a poly[d(TC)]." +20055043,"Tanghinigenin is a member of the class of cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of cardenolides, a secondary alcohol, a tertiary alcohol, an epoxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid." +91671,"2,6-diamino-4-nitrotoluene is a member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has a role as a xenobiotic metabolite." +86289895,"Ibha#30 is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#30 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#30 and a (3R,16R)-3,16-dihydroxymargaric acid." +46878381,Dolichyl diphosphate(3-) is an organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate. It is a conjugate base of a dolichyl diphosphate. +11527348,"Litseaefoloside C is an O-acyl carbohydrate consisting of glucose attached to 2-hydroxy-4-vanilloyloxymethylphenyl and trans-caffeoyl group at positions 1 and 6 respectively. Isolated from stems of Ilex latifolia, it exhibits inhibitory activity against alpha-glucosidase and lipase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a trans-caffeic acid and a vanillic acid." +11771403,"2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone is a member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has a role as a metabolite, an antileishmanial agent and a trypanocidal drug. It is a member of chalcones, a polyphenol and a monomethoxybenzene." +53480868,"1-[(1Z,11Z)-octadecadienyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid." +11988268,ADP-D-ribose 2'-phosphate is an ADP-aldose. It has a role as a mouse metabolite. It derives from a D-ribofuranosyl-ADP. It is a conjugate acid of an ADP-D-ribose 2'-phosphate(4-). +460040,"Hamacanthin A is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by 6-bromo-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, an organobromine compound, a member of pyrazines and a lactam." +170295,"Mono(2-ethyl-5-hydroxyhexyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol It has a role as a human urinary metabolite and a human xenobiotic metabolite." +10944306,"2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid, a member of naphthols and a methoxynaphthalene." +132282123,"Oscr#12(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#12, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#12." +91762,"Chlorimuron is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of pyrimidines, an organochlorine pesticide, an aromatic ether and a sulfamoylbenzoate." +54692918,3-hexaprenyl-4-hydroxy-5-methoxybenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid. +5461001,"(15Z)-tetracosenoate is a tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a (15Z)-tetracosenoic acid." +5411,Tetracaine is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound. +44258704,"7,3',4'-trihydroxy-3,8-dimethoxyflavone is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, a dimethoxyflavone and a member of catechols. It derives from a flavone." +69619,"3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol is a fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. It is a primary alcohol and a fluorotelomer alcohol. It derives from a decan-1-ol." +46926233,Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. +5282605,"22-methyltricosanoic acid is a methyl-branched fatty acid that is tricosanoic acid substituted by a methyl group at position 22. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a tricosanoic acid." +118987350,2-hydroxyisobutanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxyisobutanoyl-CoA; major species at pH 7.3 It is a conjugate base of a 2-hydroxyisobutanoyl-CoA. +52946596,"4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylcytosine is a pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose. It is a nucleoside analogue, a pyrimidine nucleoside and a pyrimidone. It derives from a cytosine." +3082376,"Tauropine is a derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. It is a D-alanine derivative, a D-alpha-amino acid and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of a tauropinate(1-)." +126843502,"L-arabino-1,4-lactone-5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is a conjugate base of a L-arabino-1,4-lactone-5-phosphate." +1548969,(R)-fluoxetine(1+) is an organic cation resulting from the protonation of the amino group of (R)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-fluoxetine. It is an enantiomer of a (S)-fluoxetine(1+). +5326793,"1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion." +11262655,"N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is a monocarboxylic acid amide, a dichlorobenzene, a nitrile and an aromatic ether." +9547165,"1,2-dihexanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a hexanoate ester." +54675830,"4-hydroxybenzoate is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid." +104806,"Peroxynitrite is the nitrogen oxoanion formed by loss of a proton from peroxynitrous acid. It has a role as a human metabolite. It is a member of reactive oxygen species, a nitrogen oxoanion and a member of reactive nitrogen species. It is a conjugate base of a peroxynitrous acid." +6918081,Dexmedetomidine hydrochloride is a medetomidine hydrochloride. It has a role as a sedative. It contains a dexmedetomidine. It is an enantiomer of a levomedetomidine hydrochloride. +60105541,N(omega)-methyl-L-argininate is a L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N(omega)-methyl-L-arginine. It is a conjugate base of a N(omega)-methyl-L-arginine. +194024,2-dehydro-3-deoxy-D-galactonic acid is the 2-dehydro-3-deoxy derivative of D-galactonic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a galactonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-galactonate. It is an enantiomer of a 2-keto-3-deoxy-L-galactonic acid. +36247,"14-methylpentadecanoic acid is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has a role as a biomarker and a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a pentadecanoic acid." +195046,"3alpha-hydroxy-3,5-dihydromonacolin L acid is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a carbobicyclic compound, a polyketide and a hydroxy monocarboxylic acid. It derives from a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate." +24970870,"Alisiaquinone B is a heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from an alisiaquinone A." +11480314,"Lissoclibadin 1 is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is an aromatic ether, an aryl sulfide, a tertiary amino compound, an organic heterotetracyclic compound and an organosulfur heterocyclic compound." +56927776,"3-oxo-5,6-dehydrosuberyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-5,6-dehydrosuberyl-CoA." +9386,"Perfluorodecalin is a fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has a role as a blood substitute and a solvent. It derives from a hydride of a decalin." +71464531,O-suberoylcarnitine is an O-acylcarnitine having suberoyl (7-carboxyheptanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a suberic acid. It is a conjugate acid of an O-suberoylcarnitine(1-). +440004,"N(6),N(6)-dimethyladenosine is a methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. It derives from an adenosine." +9007,3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol. +70678656,5''-phosphoribostamycin(2+) is an organic cation obtained by protonation of the four free amino groups and deprotonation of the phosphate OH groups of 5''-phosphoribostamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It derives from a ribostamycin(4+). It is a conjugate acid of a 5''-phosphoribostamycin. +5284235,"3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +23724671,"2,6,7,4'-tetrahydroxyisoflavanone is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 2, 6, 7 and 4' respectively. It derives from an isoflavanone." +102928,4'-methoxyflavanone is the parent member of the class of 4'-methoxyflavanones that is flavanone which is substituted by a methoxy group at the 4'-position. +76857,"3,5-dibromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It derives from a benzoic acid and a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-)." +49859652,Fluoroacetyl-CoA(4-) is an acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3. It is a conjugate base of a fluoroacetyl-CoA. +23615304,L-sorbose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-sorbose 1-phosphate. Major microspecies at pH 7.3 It is a conjugate base of a L-sorbose 1-phosphate. +50909889,"N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is an aminoglycoside and a carbamate ester." +50994405,Valienol 1-phosphate is a cyclitol phosphate that is valienol carrying a sigle monophosphate group at position 1. It is a conjugate acid of a valienol 1-phosphate(2-). +12819,2-hydroxy-1-naphthaldehyde is a member of the class of naphthaldehydes that is naphthalene-1-carbaldehyde substituted by a hydroxy group at position 2. Active core of sirtinol (CHEBI:73158). It is a member of naphthaldehydes and a member of naphthols. +439898,"3-hydroxyhexobarbital is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5." +9549196,"Bis(7)-tacrine is a secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inhibitor. It derives from a tacrine." +121947,3-phosphoshikimic acid is a phosphoshikimic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 3-phosphonatoshikimate(3-). +1558063,"N-hexanoylglycinate is a monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-hexanoylglycine." +7498,Benzyl bromide is a member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has a role as a lachrymator. +134692097,3-oxoisoapionate 4-phosphate(2-) is major microspecies at pH 7.3 It is a hydroxy monocarboxylic acid anion and a phosphoric ester. It derives from a 3-oxoisoapionate. +16680447,"Tubocapsanolide F is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a 17alpha-hydroxy steroid, a withanolide and an epoxy steroid." +56927882,(-)-bornyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-bornyl diphosphate. +7551,"Barban is a carbamate ester that is 4-chlorobut-2-yn-1-yl ester of N-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has a role as a herbicide. It is a carbamate ester, an acetylenic compound and a member of monochlorobenzenes." +853180,(S)-2-hydroxy-3-methylbutyric acid is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has a role as a chiral reagent and a human metabolite. It is a conjugate acid of a (S)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyric acid. +21117864,"Oleandrigenin monodigitoxoside is a steroid saponin that consists of oleandrigenin having a digitoxosyl residue attached at position 3. It is a cardenolide glycoside, a digitoxoside, a steroid ester, a monosaccharide derivative and a steroid saponin." +3965,"Loxoprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It derives from a propionic acid. It is a conjugate acid of a loxoprofen(1-)." +4763,"Phenobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen." +10303841,"Alpha-D-GalpNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcpNAc is an aminotrisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine and an alpha-D-GalpNAc-(1->3)-beta-D-Galp." +439463,5-O-(1-carboxyvinyl)-3-phosphoshikimic acid is a phosphoshikimic acid and a polyunsaturated dicarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate. +52923750,1-hexadecyl-2-(9Z-nonadecenoyl)-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively. +8345,Bis(2-butoxyethyl)phthalate is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It derives from a 2-butoxyethanol. +45039541,"Hypoglycin A is a diastereoisomeric mixture of (2S,4R)- and (2S,4S)- hypoglycin A, found in the edible part of the fruit of the Ackee, Blighia sapida (where the 2S,4R diastereoisomer is more dominant (17% d.e.) than its 2S,4S counterpart) as well as in the sycamore maple tree (Acer pseudoplatanus). It has a role as a phytotoxin. It contains a (2S,4S)-hypoglycin A and a (2S,4R)-hypoglycin A." +4430994,Lissamine flavine FF(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of lissamine flavine FF. It is a conjugate base of a lissamine flavine FF free acid. +71296204,N-tetracosanoylsphingosine 1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as tetracosanoyl. It is a conjugate base of a N-tetracosanoylsphingosine 1-phosphate. +86289213,"Alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN is an amino hexasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-beta-D-quinovose, 4-deoxy-4-formamido-beta-D-quinovose, 2-acetamido-2-deoxy-alpha-D-galacturonamide and 2-acetamido-2-deoxy-alpha-D-galacturonamide residues linked in a (1->4), (1->3), (1->2), (1->4), (1->4) sequence." +127838,"L-beta-ethynylserine is a non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position. It has a role as an antimetabolite, an antibacterial agent, a bacterial metabolite and a fungal metabolite. It is a terminal acetylenic compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-propargylglycine. It is a tautomer of a L-beta-ethynylserine zwitterion." +49791967,2-dehydro-3-deoxy-D-galactonate is the conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-galactonic acid. +448762,"2,6-diamino-2,3,6-trideoxy-alpha-D-glucose is a trideoxyhexose derivative that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups while the 3-hydroxy group is replaced by hydrogen. It is an amino sugar and a trideoxyhexose derivative. It derives from an alpha-D-glucose. It is a conjugate base of a 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+)." +86289270,"Trans-2-heptadecenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-heptadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-heptadecenoyl-CoA." +46878497,"N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol." +12304904,Sophorose is a glycosylglucose that is D-glucopyranose attached to a beta-D-glucopyranosyl unit at position 2 via a glycosidic linkage. It has a role as a plant metabolite. +448752,"3-phenylpropylaminium is a primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 3-phenylpropylamine." +136662820,2'-MANT-GDP is a purine ribonucleoside 5'-diphosphate that is GDP substituted at position 2' by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a N-methylanthranilic acid and a GDP. +6432404,"(+)-gamma-cadinene is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer). It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (-)-gamma-cadinene." +20849086,"Succinyladenosine is an aspartic acid derivative that is L-aspartic acid in which one of the amine hydrogens is substituted by a 9-beta-D-ribofuranosyl-9H-purin-6-yl group. It has a role as a metabolite. It is a member of adenosines, an amino dicarboxylic acid and a L-aspartic acid derivative. It derives from an adenosine and a succinic acid. It is a conjugate acid of a succinyladenosine anion." +126843507,"12-hydroxyjasmonates is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion." +6296,"Trypan blue is an organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an organosulfonate salt and an organic sodium salt. It contains a trypan blue(4-)." +134508,"Pyroglutamine is a dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. It is a dicarboximide, a member of piperidones and a primary amino compound. It derives from a piperidine-2,6-dione. It is a conjugate base of a pyroglutamine(1+)." +135885216,"DY-651(1-) is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome." +91799,2-methoxy-4-nitrobenzenediazonium is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B' +25201685,"UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid." +72344,"Nobiletin is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It derives from a flavone." +53239711,"UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose." +440345,4alpha-methyllathosterone is a cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It derives from a hydride of a 5alpha-cholestane. +53239778,Alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. +2756,"Cimetidine is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as a H2-receptor antagonist, a P450 inhibitor, an anti-ulcer drug, an analgesic and an adjuvant. It is a member of guanidines, a member of imidazoles, an aliphatic sulfide and a nitrile." +94214,"Methyl beta-D-galactoside is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside." +135494311,"Alpha-cyclopiazonic acid is a member of alpha-cyclopiazonic acids. It is a conjugate acid of an alpha-cyclopiazonate. It is a tautomer of a (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one." +8871,Pyridin-2-ol is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite. +443239,(3S)-3-hydroxy-L-aspartic acid is the (3S)-diastereomer of 3-hydroxy-L-aspartic acid. It has a role as a metabolite. It is a conjugate acid of a (3S)-3-hydroxy-L-aspartate(2-) and a (3S)-3-hydroxy-L-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-D-aspartic acid. +9920533,Alpha-D-mannofuranose is a D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-mannofuranose. +70680360,N-nonadecanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +20840254,"Vobasine is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has a role as an antiviral agent. It is an indole alkaloid, a methyl ester, an organic heterotetracyclic compound, an aromatic ketone and a cyclic ketone. It derives from a hydride of a vobasan." +3961,"Losartan is a biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an endothelin receptor antagonist and an anti-arrhythmia drug. It is a biphenylyltetrazole and a member of imidazoles. It is a conjugate acid of a losartan(1-)." +2707,"Chloral hydrate is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is an organochlorine compound, an aldehyde hydrate and an ethanediol." +439781,"D-galactono-1,5-lactone is a galactonolactone that is the D-enantiomer of galactono-1,5-lactone. It is an aldono-1,5-lactone and a galactonolactone. It derives from a D-galactonic acid." +439577,"Desmosterol is a cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid." +91828298,"Keto mycolate is a very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a branched-chain fatty acid anion, a very long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a keto mycolic acid." +5281702,"3',5'-di-O-methyltricetin is the 3',5'-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3',5'-di-O-methyltricetin(1-)." +407912,"2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and chlorine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The disodium salt is the biological stain 'phloxine B'. It has a role as a fluorochrome. It is an organobromine compound, a member of benzoic acids, a tetrachlorobenzene, a member of phenols and a xanthene dye. It derives from a fluorescein. It is a conjugate acid of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-)." +53481001,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tetracosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +50591,Indoxyl is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3. It is a member of hydroxyindoles and a heteroaryl hydroxy compound. +53477560,"Beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-) is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol." +119058133,Beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-ManpO[CH2]5NH2 is a branched tetrasaccharide derivative consisting of an alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and at O-4 a beta-D-galactosyl residue. It is a tetrasaccharide derivative and a glycoside. +71768120,"2'-phospho-cyclic ADP-ribose is a cyclic purine nucleotide that is cyclic ADP-ribose substituted at position O-2' by a phospho group. It has a role as a signalling molecule, a calcium channel agonist and a metabolite. It is a nucleotide-sugar and a cyclic purine nucleotide. It derives from a cyclic ADP-ribose. It is a conjugate acid of a 2'-phospho-cyclic ADP-ribose(3-)." +25138298,Colistin B is a polymyxin having a 6-methylheptanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic. +25010753,(E)-7-(methylsulfanyl)heptanal oxime is a 7-(methylsulfanyl)heptanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 7-(methylsulfanyl)heptanal oxime. +15341628,"(22S)-22-hydroxycampesterol is a brassinosteroid that is campesterol bearing an additional 22S-hydroxy substituent. It is a brassinosteroid, a 3beta-sterol, a 22-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a campestane." +52952310,"Pescaprein XXIII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid." +57339291,(S)-malyl N-acetyl-alpha-D-glucosaminide is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. It derives from a (S)-malic acid. It is a conjugate acid of a (S)-malyl N-acetyl-alpha-D-glucosaminide(2-). +3608,Hexobarbital is a member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. It derives from a barbituric acid. +14340,"Dihydroferulic acid is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as a human xenobiotic metabolite, a plant metabolite, a mouse metabolite and an antioxidant. It is a monocarboxylic acid, a phenylpropanoid and a member of guaiacols. It derives from a propionic acid. It is a conjugate acid of a dihydroferulate." +123131566,L-pentahomomethionine is an L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a pentahomomethionine. It is a tautomer of a L-pentahomomethionine zwitterion. +86289303,"Sulochrin(1-) is a phenolate anion that is the conjugate base of sulochrin, obtained by deprotonation of one of the phenolic hydroxy groups; major species at pH 7.3. It is a conjugate base of a sulochrin." +17210,P-azobenzenesulfonic acid is azobenzene carrying a single sulfonate substituent at the para-position. It is an arenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a p-azobenzenesulfonate. +70679098,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino octasaccharide comprised of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine,beta-D-galactose and N-acetyl-beta-D-glucosamine residues, linked (1->4), (1->3), (1->4), (1->3) and (1->4), to the reducing-end and centrally positioned GlcNAc residues of which are also (1->3)-linked alpha-L-fucose residues. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide." +70679045,Feruloylacetyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of feruloylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a feruloylacetyl-CoA. +6420173,1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine is a glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It has a role as an epitope and an antigen. +694,Pyridine-3-carbaldehyde oxime is an aldoxime obtained by the formal condensation of the aldehyde group of pyridine-3-carbaldehyde (nicotinaldehyde) with hydroxylamine. It is a member of pyridines and an aldoxime. It derives from a pyridine-3-carbaldehyde. +25202315,"8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 2,8-dihydroxy-1,4-naphthoquinone." +10326,Indane is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is a member of indanes and an ortho-fused bicyclic hydrocarbon. +53481471,13-HETE is a HETE that is arachidonic acid carrying a hydroxy substituent at position 13. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 13-HETE(1-). +86290019,"(4Z,7Z)-deca-4,7-dien-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate." +49831143,"Trifludimoxazin is a member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has a role as a herbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is a benzoxazine, a member of 1,3,5-triazinanes and an organofluorine compound." +25203532,"7-deoxyloganetate is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganetic acid." +71464501,"(2E)-7-carboxyhept-2-enoylcarnitine is an O-acylcarnitine having (2E)-7-carboxyhept-2-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine." +6971015,L-homocysteine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocysteine; major species at pH 7.3. It has a role as a fundamental metabolite. It is a tautomer of a L-homocysteine. +485187,"Egonol beta-D-glucoside is a beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a rat metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a beta-D-glucoside, a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a biaryl and a monosaccharide derivative. It derives from an egonol." +13736,3-amino-7-(dimethylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'. +25245649,"Colnelenate is a oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion, a long-chain fatty acid anion, an oxa fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colnelenic acid." +25227611,"Lespeflorin G5 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and prenyl groups at positions 4 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans." +91849454,Beta-L-Fucp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at the 4' position has been converted into the corresponding beta-L-fucopyranoseide. It derives from a lactose. +160019,"Tetrindole hydrochloride is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole hydrochloride. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole hydrochloride and a (S)-tetrindole hydrochloride." +9777579,"Cefotaxime(1-) is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime." +52940771,"Zerumboneoxide is a sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a cyclic ketone, an enone and an epoxide. It derives from a zerumbone. It derives from a hydride of an alpha-humulene." +72193802,"(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-)." +135563651,"2-hydroxydodec-2-enoate is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer at pH 7.3. It is a medium-chain fatty acid anion, a 2-hydroxy fatty acid anion, a hydroxy monounsaturated fatty acid anion and an enol. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodec-2-enoic acid. It is a tautomer of a 2-oxododecanoate." +25245563,"Ditrans,polycis-undecaprenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of ditrans,polycis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a ditrans,polycis-polyprenyl diphosphate(3-). It is a conjugate base of a ditrans,polycis-undecaprenyl diphosphate." +7020110,Leu-Leu-Ala is a tripeptide composed of two L-leucine units joined to L-alanine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine. +7006474,"L-alanyl-L-glutamate(1-) is a peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3." +91820155,"26,27-dehydrozymosterol is a cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a cyclopropane ring. It has a role as a Brassica napus metabolite and a sterol methyltransferase inhibitor. It is a 3beta-sterol, a cholestanoid and a member of cyclopropanes. It derives from a zymosterol. It derives from a hydride of a 5alpha-cholestane." +21763837,"Retuline is a monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a member of acetamides." +60496,"Amlodipine benzenesulfonate is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine." +446967,3-(10-methyl-9-anthryl)propanoic acid is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is a member of anthracenes and a monocarboxylic acid. +135857546,N(beta)-acetylstreptothricin F(2+) is the N(beta)-acetyl derivative of streptothricin F(3+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin F(3+). +23894,"Etidronate disodium is an organic sodium salt resulting from the replacement of two protons from etidronic acid (one from from each of the phosphonic acid groups) by sodium ions. It has a role as a bone density conservation agent, an antineoplastic agent and a chelator. It contains an etidronic acid(2-)." +7489,"Terephthalic acid is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-)." +42601513,"Syringolin A is a syrbactin that has a (3E,9E)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2S)-2-({[(1S)-1-carboxy-2-methylpropyl]carbamoyl}amino)-3-methylbutanoyl]nitrilo group at the 8-pro-S position. It is produced by the pathogenic bacterium Pseudomonas syringae pv. syringae. It has a role as a bacterial metabolite. It is a member of ureas, a monocarboxylic acid, a syrbactin and a homodetic cyclic peptide." +5283577,"N-tetracosanoylsphinganine is an N-(1,2-saturated acyl)sphinganine having a tetracosanoyl group attached to the nitrogen atom. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a N-(1,2-saturated acyl)sphinganine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid." +25246092,Tridecaprenyl diphosphate is a polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +17756757,"Methyl prednisolone-16-carboxylate is a steroid acid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16-carboxylic acid." +24779297,1-hexadecyl-2-eicosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and eicosanoyl respectively. It is a phosphatidylcholine O-36:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid. +413457,"2,7-dibromo-4-hydroxymercurifluorescein is a xanthene dye that is fluorescein bearing bromine substituents at positions 2 and 7 as well as a hydroxymercurio substituent at position 4. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It is an organobromine compound, a xanthene dye, a member of benzoic acids and an arylmercury compound. It derives from a fluorescein. It is a conjugate acid of a 2,7-dibromo-4-hydroxymercurifluorescein(2-)." +86289338,"3',4',5-trihydroxy-3,7-dimethoxyflavone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5-trihydroxy-3,7-dimethoxyflavone." +3081958,"7alpha,12alpha-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a human metabolite and a mouse metabolite." +56927779,Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has a role as an epitope. +67545,"Perfluorododecanoic acid is a fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has a role as an environmental contaminant. It derives from a dodecanoic acid." +78161839,"LDC4297 is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an apoptosis inducer, an antineoplastic agent and an antiviral agent. It is a pyrazolotriazine, a member of pyrazoles, a member of piperidines, a secondary amino compound and an aromatic ether." +9812715,Telavancin hydrochloride is a hydrochloride obtained by combining telavancin and hydrochloric acid. The composition of the compound is telavancin.nHCl where n = 1-3. Used for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It contains a telavancin. +25010743,"3-decaprenyl-4-hydroxy-5-methoxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group. It has a role as a human metabolite. It is a methoxybenzoic acid, a monohydroxybenzoic acid and a member of phenols. It derives from a 3-decaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-decaprenyl-4-hydroxy-5-methoxybenzoate." +124202391,"3-amino-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, and 9 by cyano, amino, and oxo groups, respectively. It is an imidazoindole, a nitrile and a primary amino compound." +71768070,"Cytoglobosin C is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles and a macrocycle." +22935151,"O-cresol sulfate is a phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an o-cresol hydrogen sulfate." +6449780,"(+)-vernolic acid is an optically active form of vernolic acid having (12S,13R)-configuration. It is a vernolic acid and an oxylipin. It is an enantiomer of a (-)-vernolic acid." +5283578,N-[(17Z)-hexacosenoyl]sphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid. +150885,N-methylserotonin is a member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a member of phenols and a member of tryptamines. It derives from a serotonin. +9543463,"(+)-6a-hydroxymaackiain is a member of the class of pterocarpans that is (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene which is substituted by a hydroxy group at position 3, a second hydroxy group at position 6a (resulting in the CIP stereochemical designation changing to R,R), and a methylenedioxy group at positions 8-9. It is a metabolite of the pea phytoalexin (+)-pisatin, produced by the pea-pathogenic Fusarium oxysporum forma specialis pisi, and a number of other fungi, including Fusarium anruioides, Fusarium avenaceum, Mycosphaerella pinodes, and Stemphylium botryosum. It is a member of pterocarpans and a tertiary alcohol. It derives from a (+)-maackiain." +20843359,Glucolimnanthin is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a monomethoxybenzene. It is a conjugate acid of a glucolimnanthin(1-). +52922063,N-oleoylthreonine is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has a role as a mouse metabolite. It is a N-acyl-L-amino acid and a L-threonine derivative. It derives from an oleic acid. +161333,"Methoxyacetate is a monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a methoxyacetic acid." +132282545,"7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid." +10766158,"3alpha-hydroxyolean-11-en-28,13beta-olide is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hexacyclic triterpenoid, a terpene lactone and a secondary alcohol. It derives from a hydride of an oleanane." +121596216,Tauro-beta-muricholate is a cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a rat metabolite and a human metabolite. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauro-beta-muricholic acid. +50900505,"(+)-(5S,6S,7R,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid." +20848972,"7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a steroid acid anion and a carboxylic acid anion. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid." +52922056,O-octadecanoyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as stearoyl (octadecanoyl). It has a role as a human metabolite. It derives from an octadecanoic acid. +57391100,"3'-deoxysappanone B is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid, a polyphenol and a tertiary alpha-hydroxy ketone." +52952643,"Nigrasin B is an extended flavonoid that is the 3S*-diastereomer of nigrasin A. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol." +137045446,"3',5'-cyclic IMP(1-) is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic IMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It is a conjugate base of a 3',5'-cyclic IMP." +50908217,"Aglaiabbreviatin D is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a member of pyrans." +151208,"L-lysine 2-naphthylamide is an L-lysine derivative that is the amide obtained by formal condensation of the carboxy group of L-lysine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-lysine derivative." +46878377,(R)-S-lactoylglutathionate(1-) is conjugate base of (R)-S-lactoylglutathione. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-S-lactoylglutathione. +4926,"Promazine is a phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine." +70678604,"Man-beta1-2-Ins-1-P-Cer(d20:0/26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0)." +53355585,"(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, a cinnamate ester and a tertiary alpha-hydroxy ketone." +54672085,"Diplotrin C is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a metabolite and a plant metabolite. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone." +54684461,"Doxycycline monohydrate is the monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline." +91857887,Alpha-L-threo-hex-4-enopyranuronosyl-(1->3)-beta-D-GalpNAc6S is an aminodisaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been glycosylated by an alpha-L-threo-hex-4-enopyranosiduronic acid group. It is an amino disaccharide and an oligosaccharide sulfate. +91848154,Alpha-D-GlcpNAc-(1->1)-alpha-D-Glcp is a glycosyl glycoside derivative that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is a glycosyl glycoside derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-glucose. +10171586,Glu-Gln is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. It derives from a L-glutamic acid and a L-glutamine. +135398560,5-methyltetrahydrofolate(2-) is a 5-methyltetrahydrofolate and a dicarboxylic acid dianion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydrofolic acid. +10614,Triphenylmethane is a triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes. It has a role as a xenobiotic and an environmental contaminant. +17755052,"Pictrelisib is a sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a sulfonamide, a member of piperazines, a member of morpholines, a member of indazoles and a thienopyrimidine." +4147757,"Hydroxypioglitazone is a member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidinediones, a member of pyridines and an aromatic ether. It derives from a pioglitazone." +53355685,"3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, a hydroxy monocarboxylic acid and an ethyl ester." +70678819,"Alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol is a polyprenyl glycosyl phosphate consisting of alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)." +13846336,"N(6)-carbamoylmethyl-2'-deoxyadenosine is a nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative, an amino acid amide, a nucleoside analogue and a monocarboxylic acid amide. It derives from an adenine." +39562,"Lonidamine is a member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a dichlorobenzene and a monocarboxylic acid." +72715853,"Beta-D-Tyvp2Me-(1->3)-beta-D-GalpN6,OMe2 is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside." +9543076,(3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-) is dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. +131708336,3alpha-hydroxy bile acid CoA thioester(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3alpha-hydroxy bile acid; major species at pH 7.3. +150629,2-deoxy-D-ribose 5-phosphate is the 5-O-phosphono derivative of 2-deoxy-D-ribose. It has a role as a metabolite. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribose 5-phosphate(2-). +54678872,"Melophlin Q is a pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol, a lactam and a member of pyrrolidin-2-ones." +72190299,9-(octadecanoyloxy)octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an octadecanoic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-(octadecanoyloxy)octadecanoate. +2826726,3'-O-(N-methylanthraniloyl)adenosine 5'-diphosphate is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. It derives from a N-methylanthranilic acid and an ADP. +25137938,"Albaflavenone is a carbotricyclic compound that is (+)-epi-isozizaene in which the hydrogens at position 5 have been replaced by an oxo group. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbocyclic antibiotic, a carbotricyclic compound, an enone and a cyclic terpene ketone. It derives from a hydride of a (+)-epi-isozizaene." +7272538,L-2-amino-Delta(2)-thiazoline-4-carboxylic acid is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. +6054,"2-phenylethanol is a primary alcohol that is ethanol substituted by a phenyl group at position 2. It has a role as a fragrance, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite and a plant growth retardant. It is a primary alcohol and a member of benzenes." +86289563,N(5)-phenyl-L-glutamine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-phenyl-L-glutamine. +23584318,"Callophycoic acid C is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol." +56927841,"Tunicamycin D2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +18854,"1,2,3,4-tetrachlorobutane is a chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has a role as a human metabolite. It is a chloroalkane and a volatile organic compound." +10442150,"4-hydroxynon-2-enoic acid is a medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group. It is an olefinic fatty acid, a hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid." +6479523,"Azlocillin is a semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a penicillin allergen. It is a conjugate acid of an azlocillin(1-)." +23679910,Sodium 2-butyloctyl sulfate is an organic sodium salt having 2-butyloctyl sulfate as the counterion. It is used as a surfactant. It has a role as a surfactant. It contains a 2-butyloctyl sulfate. +5392245,"Calycanthine is the principal alkaloid of the plant family Calycanthaceae. It is a calycanthaceous alkaloid, an aminal and an organonitrogen heterocyclic compound. It derives from a hydride of a calycanine." +25062766,"Momelotinib is a benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of benzamides and a nitrile." +49857438,5-deoxy-alpha-D-ribofuranose is a deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a 5-deoxy-D-ribofuranose. +25201125,N(8)-acetylspermidinium(2+) is the dication of N(8)-acetylspermidine. It has a role as a human metabolite. It is a conjugate acid of a N(8)-acetylspermidine. +18179178,"4,5-dioxopentanoate is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dioxopentanoic acid." +11071501,6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative. +54675864,"3,5-dibromo-4-hydroxybenzoate is a monohydroxybenzoate. It derives from a benzoate and a 2,6-dibromophenol. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid." +91862716,Alpha-D-Galp-(1->2)-D-Glcp is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a D-glucopyranose. +5282855,"13-cyclopent-2-en-1-yltridec-6-enoic acid is a cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13. It is a cyclopentenyl fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid." +70678607,Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0). +53481977,"2-hydro-beta-NADP is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NADP(4-)." +25245492,"Pyridoxaminium(1+) is an ammonium ion that is the conjugate acid of pyridoxamine arising from selective protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a pyridoxamine(2+). It is a conjugate acid of a pyridoxamine." +41211,"3'-AMP is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has a role as a mouse metabolite, a human metabolite and an Escherichia coli metabolite. It is an adenosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-AMP(2-)." +76078708,Gamma-glutamylthreonine is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a threonine. +11496052,"2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trifluoromethylbenzoyl, p-tert-butylphenyl, and (2-methoxyethoxy)carbonyl groups. It is a nitrile, a beta-ketoester, a member of (trifluoromethyl)benzenes and a 2-methoxyethyl ester." +46878581,D-glycero-D-manno-heptose 1-phosphate(2-) is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a D-glycero-D-manno-heptose 1-phosphate. +91848931,Alpha-D-Glcp-(1->6)-alpha-D-Galp-(1->2)-alpha-D-Galp is a trisaccharide consisting of an alpha-D-glucopyranose and two alpha-D-galactopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. +5706737,4-(4-diethylaminostyryl)-1-methylpyridinium iodide is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-(4-diethylaminostyryl)-1-methylpyridinium. +6581,"Acrylic acid is a alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has a role as a metabolite. It is a conjugate acid of an acrylate." +439875,N-acetyl-alpha-D-muramoyl-L-alanine is a glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has a role as a mouse metabolite. It is a conjugate acid of a N-acetyl-alpha-D-muramoyl-L-alaninate. +46878358,"Dicyclomine hydrochloride is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine." +91472,"Friedelin is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone." +177577,"Manganese(II) sulfate monohydrate is a hydrate that is the monohydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate." +443051,2'-deoxy-5-hydroxymethyl-CDP is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that is 2'-deoxycytidine 5'-diphosphate (CDP) substituted by a hydroxymethyl group at position 5. It derives from a CDP. +5282747,"(2E)-2-heptadecenoic acid is a heptadecenoic acid in which the olefinic double bond is at the 2-3 position. It is a heptadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid." +90659782,"3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. It derives from a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-)." +134692100,"Helvolic acid methyl ester is a methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a 3-oxo-Delta(1) steroid, a methyl ester and an acetate ester. It derives from a helvolic acid." +16734910,(25S)-Delta(4)-dafachronic acid is a Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(4)-dafachronate. +44123408,"UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-) is monoanion of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine arising from deprotonation of the diphosphate and protonation of the amino function; major species at pH 7.3. It is a conjugate base of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine." +341,Digallic acid is a benzoate ester and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a digallate. +56928001,"(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a stearidonoyl bioconjugate. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-)." +86289777,"Oscr#17 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-11-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-11-hydroxyundec-2-enoic acid. It is a conjugate acid of an oscr#17(1-)." +49792066,Alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is a linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide. +439281,"N-acetyl-D-mannosamine is an N-acetylmannosamine having D-configuration. It has a role as a bacterial metabolite. It is a N-acyl-D-mannosamine, a N-acetyl-D-hexosamine and a N-acetylmannosamine." +40490663,"(11S,12R)-EET(1-) is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11S,12R)-EET. It is an enantiomer of an (11R,12S)-EET(1-)." +71306374,4-oxobutyl alpha-L-rhamnoside is an alpha-L-rhamnoside consisting of butanal having an alpha-L-rhamnosyloxy group attached at the 4-position. It is an alpha-L-rhamnoside and an aldehyde. +8119,"Azepane is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is a member of azepanes, an azacycloalkane and a saturated organic heteromonocyclic parent." +86289764,"(2E)-11-hydroxyundec-2-enoic acid is an omega-hydroxy fatty acid that is trans-undec-2-enoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid." +5311071,"Dihydrotachysterol is a hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent. It has a role as a bone density conservation agent. It is a vitamin D, a hydroxy seco-steroid and a seco-ergostane." +21121407,"3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid is a synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is an alkanesulfonic acid, a cholanoid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate." +9810701,"3'-N-debenzoyltaxol is a taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel. It has a role as a metabolite. It is a primary amino compound, a taxane diterpenoid, a tetracyclic diterpenoid and an acetate ester. It derives from a baccatin III. It is a conjugate base of a 3'-N-debenzoyltaxol(1+)." +136041711,"Mycobactin T:iron is an iron coordination entity, being a complex of mycobactin T with iron(III). It derives from a desferrimycobactin T." +16667373,UDP-N-acetyl-alpha-D-glucosamine(2-) is dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine. +457801,"Clionasterol is a member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. It has a role as a plant metabolite and a marine metabolite. It is a 3beta-sterol, a member of phytosterols and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a poriferastane." +68077,"Tangeretin is a pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8. It has a role as an antineoplastic agent and a plant metabolite." +54199934,(S)-3-hydroxyoctadecanoic acid is a 3-hydroxyoctadecanoic acid in which the chiral centre has S configuration. It is an enantiomer of a (R)-3-hydroxyoctadecanoic acid. +5363234,Decyl oleate is a wax ester obtained by the formal condensation of the carboxy group of oleic acid with the hydroxy group of decanol. It derives from an oleic acid and a decan-1-ol. +70678715,Alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-(1->3)-L-Ser is an O-glycosyl-L-serine having the linear heptasaccharide alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl as the glycosyl component. An intermediate glycan in the synthesis of heparan It has a role as a mouse metabolite. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. +442014,"Clerodin is a diterpenoid isolated from Ajuga bracteosa. It has a role as a plant metabolite. It is an acetate ester, a diterpenoid, a furofuran, a spiro-epoxide and a cyclic acetal." +10343524,"Ochrocarpin G is an acetate ester, a furanocoumarin, a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antineoplastic agent." +15944652,"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate is a dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid." +56955929,"Chanoclavine-I aldehyde is an enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde. It is an enal, an organic tricyclic compound, a secondary amino compound and an ergot alkaloid. It derives from a chanoclavine-I. It is a conjugate base of a chanoclavine-I aldehyde(1+)." +45266836,"E. coli strain F576 LPS core oligosaccharide is a branched thirteen-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576." +122368871,"(13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a tricarboxylic acid, a secondary alcohol and a glutathione conjugate. It is a conjugate acid of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-)." +56927981,"Beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite." +5459837,"2,4-diaminopentanoate is an alpha-amino-acid anion that is the conjugate base of 2,4-diaminopentanoic acid. It derives from a valerate. It is a conjugate base of a 2,4-diaminopentanoic acid." +5316673,"Afzelin is a glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol. It is a conjugate acid of an afzelin(1-)." +51527838,Anhydrotetracycline zwitterion is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is a zwitterion and a tertiary alpha-hydroxy ketone. It is a tautomer of an anhydrotetracycline. +3025961,2-methyl-6-(phenylethynyl)pyridine is a methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It is a member of methylpyridines and an acetylenic compound. It is a conjugate base of a 2-methyl-6-(phenylethynyl)pyridinium(1+). It derives from a hydride of an acetylene. +4496,"Nimetazepam is a nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has a role as a sedative, an antispasmodic drug, an anticonvulsant and a GABA modulator. It is a 1,4-benzodiazepinone and a C-nitro compound. It derives from a nitrazepam." +729,"Glyceraldehyde 3-phosphate is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It derives from a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-)." +174880,"Lactucopicrin is an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols, a sesquiterpene lactone and a primary alcohol. It has a role as a plant metabolite, a sedative and an antimalarial. It derives from a 4-hydroxyphenylacetic acid and a lactucin." +21752860,"(Z)-2-methylureidoacrylic acid is a monocarboxylic acid resulting from the formal 1,4-addition of one of the amino groups of urea to methacrylic acid (the Z isomer), or by the hydrolytic ring cleavage of uracil It is a member of ureas and a monocarboxylic acid. It derives from a methacrylic acid and a uracil. It is a conjugate acid of a (Z)-2-methylureidoacrylate." +28305642,Glufosinate-P zwitterion(1-) is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate-P zwitterion. It is a conjugate base of a glufosinate-P zwitterion. +11765791,"AS-186d is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, an aromatic ether, a member of benzophenones, a dibenzodioxonine, a lactone, a polyphenol and a secondary alcohol." +17172,"Acridine red 3B free base is a member of the class of xanthenes that is 3-imino-3H-xanthen-6-amine in which both nitrogens are carrying methyl substituents. The hydrochloride is the biological dye 'acridine red 3B'. It has a role as a histological dye. It is a xanthene dye, an imine, an aromatic amine and a secondary amino compound. It is a conjugate base of an acridine red 3B(1+)." +91861163,"Beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-D-Galp is a branched amino tetrasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranosyl and 2-acetamido-beta-D-glucopyranosyl groups, respectively." +45266766,"2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA." +8900,Heptane is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane. +8091,Methyl octanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester. +847,Methionine S-oxide is the S-oxide derivative of methionine. It is a biomarker of oxidative stress. It has a role as a biomarker and a human metabolite. +136068,4H-chromene is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 2H-chromene. +122391254,Yanuthone G is a class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a beta-D-glucoside. It derives from a yanuthone F. +11176468,"Cholesta-1,4,22-trien-3-one is a 3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid." +12560,"Erythromycin A is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+)." +19892123,8-(methylthio)octylamine is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has a role as a plant metabolite. It is a primary amino compound and an aliphatic sulfide. +6918584,Sugammadex sodium is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It contains a sugammadex(8-). +67821,"Perfluorononanoic acid is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid." +41541,"2,3,4-trichlorobiphenyl is a trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines. It is a trichlorobiphenyl and a trichlorobenzene." +86289254,"1-(9Z,12Z)-octadecadienylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z)-octadecadienyl. It is a conjugate acid of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-)." +53354913,"Pterolinus I is an organic heterotricyclic compound found in Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a member of phenols, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +25076067,Microspinosamide is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cyclodepsipeptide and an organosulfonic acid. +46173528,Alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-) is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA. +45266865,"Alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap is an amino tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end." +52921627,Alpha-D-Rhap-(1->3)-alpha-D-Rhap is a glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position. It has a role as an epitope. +26473,Selenate is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate. +134160305,"Alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)]-alpha-D-Manp-(1->6)-D-Manp is a branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6), with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose." +70678821,"Fumigaclavine B is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has a role as a metabolite. It is a conjugate base of a fumigaclavine B(1+). It derives from a hydride of an ergoline." +23586108,"HP_dp06_0001 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin hexasaccharide, an oligosaccharide sulfate and an amino hexasaccharide." +206042,"Orantinib is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of oxindoles, a member of pyrroles and a monocarboxylic acid. It derives from a 3-methyleneoxindole." +6417,"Pivalic acid is a branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a short-chain fatty acid. It is a conjugate acid of a pivalate." +16402,"Hexane-1,6-diamine is a C6 alkane-alpha,omega-diamine. It has a role as a human xenobiotic metabolite. It derives from a hydride of a hexane." +6858240,"(Sp)-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having adenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a member of purines and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a 3',5'-cyclic AMP." +403923,"Fumitremorgin C is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an indole alkaloid, an organic heteropentacyclic compound and an aromatic ether." +6857399,4-amino-4-deoxychorismate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a chorismate(2-). It is a conjugate base of a 4-amino-4-deoxychorismate(1-). +5281460,"Eupatolide is a germacranolide with formula C15H20O3, isolated from several Inula species. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a germacranolide, a homoallylic alcohol, a secondary alcohol and a gamma-lactone." +1853,"Phenanthridone is a member of the class of phenanthridines that is phenanthridine with an oxo substituent at position 6. A poly(ADP-ribose) polymerase (PARP) inhibitor, it has been shown to exhibit immunosuppressive activity. It has a role as a mutagen, an immunosuppressive agent and an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a lactam and a member of phenanthridines." +73416489,"(R)-warfarin potassium is an organic potassium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin potassium." +121232671,"N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine." +25202061,L-2-amino-4-chloropent-4-enoic acid zwitterion is an L-alpha-amino acid zwitterion obtained from L-2-amino-4-chloropent-4-enoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid. +21634212,17beta-hydroxy-5beta-estran-3-one is a C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has a role as a human metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-estrane. +135398607,"7,8-dihydroneopterin 3'-phosphate(2-) is dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-phosphate." +446966,"9-(2-carboxyethyl)-10-methylanthracene endoperoxide is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid." +94157,"1-(1-methylpyrrolidin-2-yl)acetone is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound." +135398563,7-aminomethyl-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is a conjugate base of a 7-ammoniomethyl-7-deazaguanine. +122391272,Beta-D-Glcp-(1->3)-beta-D-GlcpAOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative. +5199636,"N-malonyltryptophan is a tryptophan derivative resulting from the formal condensation of the alpha-amino group of tryptophan with malonic acid. It is a tryptophan derivative, a dicarboxylic acid and a secondary carboxamide. It derives from a malonic acid." +439186,"Maltose is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has a role as a sweetening agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycosylglucose and a maltooligosaccharide." +52921575,"Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown." +71728394,"1-arachidonoyl-2-oleoylglycerol is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It derives from an arachidonic acid and an oleic acid." +766748,"(R)-imazapyr is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has R configuration. It is a conjugate acid of a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr." +443149,"SN-38 carboxylic acid is a 2-hydroxy monocarboxylic acid resulting from the hydrolysis of the delta-lactone ring of SN-38. It is a metabolite of SN-38. It has a role as a drug metabolite. It is a member of phenols, a tertiary alcohol, an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, an enone, a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from a SN-38. It is a conjugate acid of a SN-38 carboxylate." +70678646,Ins-1-P-Cer(d18:0/26:0)(1-) is a anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3 It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/26:0). +128108,"Oxofangchirine is a bisbenzylisoquinoline alkaloid that is 1',2',3',4'-tetradehydroberbaman which has been substituted by a methyl group at position 2, methoxy groups at positions 6, 6', 7, and 12, and an oxo group at the 15' position. Isolated from Stephania tetrandra. It has a role as a plant metabolite. It is a bisbenzylisoquinoline alkaloid, a macrocycle and an aromatic ether." +45266617,Prostaglandin C1(1-) is conjugate base of prostaglandin C1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin C1. +136648278,"7-deaza-cGMP is a nucleoside 3',5'-cyclic phosphate that is cGMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin." +5289081,"Oregon green 488 is a xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position. It has a role as a fluorochrome and an epitope. It derives from a fluorescein." +44268086,Tipiracil(1+) is a carboxamidinium ion obtained by protonation of the amidine function of tipiracil. It is a conjugate acid of a tipiracil. +49852376,Streptothricin D is a streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has a role as an antimicrobial agent. It is a conjugate base of a streptothricin D(5+). +99824,2-hydroxyhexanoic acid is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It derives from a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate. +70679106,N-tetracosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +11085203,3-methoxy-5-methyl-1-naphthoic acid is a naphthoic acid that is 1-naphthoic acid carrying additional methoxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and an aromatic ether. It is a conjugate acid of a 3-methoxy-5-methyl-1-naphthoate. +9546755,"1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion." +23657859,N-acetyl-beta-muramic acid 6-phosphate is a N-acetylmuramic acid 6-phosphate. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a N-acetyl-beta-muramate 6-phosphate. +42604342,"Lyratol C is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a tetrol, a secondary alcohol, a carbobicyclic compound, a primary alcohol and a sesquiterpenoid." +15359,"Atraton is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine." +25244188,"5-(pentadeca-8,11,14-trien-1-yl)resorcinol monomethyl ether is a phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. It is a monomethoxybenzene and a member of phenols. It derives from a resorcinol." +56658113,"Ajugamarin A2 chlorohydrin is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid." +199,Agmatine is a primary amino compound and a member of guanidines. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of an agmatinium(2+). +104786,"Chromium-51 is a synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival. It has a role as a radioactive label." +25203244,11-O-demethyl-17-O-deacetylvindolinium(1+) is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an 11-O-demethyl-17-O-deacetylvindoline. +23786313,"Methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate is a member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a polyphenol, an aromatic ester and a methyl ester." +25062876,"1-(all-cis-docosa-7,10,13,16-tetraenoyl)glycerol is a 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has a role as a cyclooxygenase 2 inhibitor and an EC 3.1.1.4 (phospholipase A2) inhibitor. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid." +92779,"2-hydroxy-4-methylvaleric acid is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxy-4-methylvalerate." +5367459,"2-[(9E,12E,15E)-octadecatrienoyl]glycerol is a 2-monoglyceride in which the acyl group is specified as (9E,12E,15E)-octadecatrienoyl. It is a 2-monoglyceride and a monoacylglycerol 18:3." +449043,UDP-N-acetyl-alpha-D-mannosamine is a UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosamine(2-). +3081001,"5,5'-dibromo-BAPTA is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA." +12132943,"(2S)-8-formyl-5-hydroxy-7-methoxy-6-methylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde." +194791,UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine is a UDP-amino sugar having 3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine as the amino sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-). +45266735,Beta-L-Ara4N-lipid A(2-) (E. coli) is a beta-L-Ara4N-lipid A(2-) that is obtained from E. coli. It derives from a lipid A(4-) (E. coli). It is a conjugate base of a beta-L-Ara4N-lipid A (E. coli). +71581009,6-deoxy-D-glucos-6-yl corynomycolate is a mycolate ester formed by esterification of corynomycolic acid with the 6-OH of D-glucose. (C32 is the average tail length of a reported naturally occurring range of 30-36 carbon atoms.) It has a role as an antigen. It derives from a D-glucopyranose and a corynomycolic acid. +217,4-amino-2-methyl-5-diphosphooxymethylpyrimidine is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-). +71581057,(15Z)-tetracosenoyl-CoA(4-) is a C24:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is a C24:1-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z)-tetracosenoyl-CoA. +91848174,"4,6-dideoxy-alpha-L-xylo-hexopyranosyl-(1->4)-[beta-D-Galp-(1->3)]-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-pyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides." +70698343,"(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA." +71581008,"Keto-meromycolic acid is a mycolic acid produced by Mycobacterium tuberculosis, the structure of which is tetracosanoic acid substituted at the alpha-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16-C-17 bond, an oxo group at C-35 and a methyl group at C-36. It has a role as an antigen." +6857455,D-idaric acid is the D-enantiomer of idaric acid. It is a conjugate acid of a D-idarate(1-). It is an enantiomer of a L-idaric acid. +73282,"Triasulfuron is an N-sulfonylurea that is N-[o-(2-chloroethoxy)phenyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is an aromatic ether, a N-sulfonylurea, a member of 1,3,5-triazines and an organochlorine compound." +92136146,"2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconnic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid." +67164,Thiomorpholine is a saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is a saturated organic heteromonocyclic parent and a member of thiomorpholines. +3083382,(KDO)2-lipid IVA is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-lipid IVA(6-). +24779603,Cholesteryl (9Z)-heptadecenoate is a cholesterol ester obtained by the formal condensation of cholesterol with cis-9-heptadecenoic acid. It has a role as a mouse metabolite. It derives from a (9Z)-heptadecenoic acid. +91853213,Alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding alpha-D-galactopyranosyl derivative. It derives from a melibiose. +644245,"N-hexacosanoylsphinganine is a dihydroceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-acylsphinganine, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a sphinganine." +91858015,"Alpha-D-Manp-(1->3)-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose. It derives from a hydride of a N-acetyl-D-glucosamine." +91457,"Beta-eudesmol is a carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has a role as a volatile oil component. It is a carbobicyclic compound, a tertiary alcohol and a eudesmane sesquiterpenoid." +194763,1-aminocyclopropylphosphonic acid is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. It derives from a phosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(1-). +6544,"Isophorone is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone." +11211263,"Alpha-D-Galp-(1->6)-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine." +90190145,"2-hydroxyisovaleryl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisovaleric acid. It is a 2-hydroxy-3-methylacyl-CoA, a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxy-3-methylbutyric acid. It is a conjugate acid of a 2-hydroxyisovaleryl-CoA(4-)." +53356768,Heme d cis-diol(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol. It has a role as a cofactor. It is a conjugate base of a heme d cis-diol. +9577379,(R)-sulforaphane is a sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is an enantiomer of a (S)-sulforaphane. +21676177,"Quercetin 3,3',7-trissulfate(3-) is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(4-)." +10463427,"1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate) is a phosphatidylinositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-)." +131708312,"HP_dp12_0002 is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin dodecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate." +4114130,"Sodium methoxyacetate is an organic sodium salt comprising equal numbers of sodium and methoxyacetate ions. It has a role as an apoptosis inducer, a mutagen, an antineoplastic agent and a human xenobiotic metabolite. It contains a methoxyacetate." +70697831,"Yahyaxanthone is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a hydroxy group at position 6, methoxy groups at positions 5, 8, 10 and 11 and geminal methyl groups at position 3. Isolated from Garcinia rigida, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of pyranoxanthones and a member of phenols." +135398724,10-formyltetrahydrofolyl polyglutamate macromolecule is a macromolecule consisting of 10-formyltetrahydrofolic acid with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a 10-formyltetrahydrofolic acid. +3869,"Labetalol is a secondary amino compound formally derived from ammonia by replacing two of the hydrogens by 2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl and 4-phenylbutan-2-yl groups. It is an adrenergic antagonist used to treat high blood pressure. It has a role as an antihypertensive agent, a sympatholytic agent, an alpha-adrenergic antagonist and a beta-adrenergic antagonist. It is a member of benzamides and a secondary amino compound." +11855,Pentachlorobenzene is a member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has a role as a persistent organic pollutant. +25201643,"Myricetin(1-) is a flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricetin." +13535,"Meso-lanthionine is the meso-isomer of lanthionine. It is a key constituent of bacterial peptidoglycan type A51 and A3delta. It is a lanthionine, a L-cysteine derivative and a D-cysteine derivative." +71581007,"N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a N-acetyl-alpha-D-galactosaminyl residue linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)." +23424444,"2,3-dihydroxydodecanoic acid is a dihydroxy monocarboxylic acid that is dodecanoic acid (lauric acid) in which a hydrogen at position 2 and a hydrogen at position 3 have each been replaced by a hydroxy group. It is a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2,3-dihydroxydodecanoate." +62683,Rubidium chloride is an inorganic chloride composed of rubidium and chloride ions in a 1:1 ratio. It has a role as an antidepressant and a biomarker. It is a rubidium molecular entity and an inorganic chloride. +16212667,DY-520XL is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has a role as a fluorochrome. It is an iminium betaine and an aminochromene. +71448900,"3,5-dihydroxyphenylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of a 3,5-dihydroxyphenylacetyl-CoA(4-)." +65305,"Cephalotaxine is a benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is a benzazepine alkaloid, a benzazepine alkaloid fundamental parent, an organic heteropentacyclic compound, an enol ether, a cyclic acetal, a secondary alcohol and a tertiary amino compound." +4462,"Ubiquinones is any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a prenylquinone and a member of 1,4-benzoquinones. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone." +97214,"Eupatorin is a trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has a role as a Brassica napus metabolite, an apoptosis inducer, a vasodilator agent, a calcium channel blocker, an anti-inflammatory agent, a P450 inhibitor and an antineoplastic agent. It is a dihydroxyflavone, a trimethoxyflavone and a polyphenol. It derives from a 6-hydroxyluteolin." +440365,N'-phosphoguanidinoethyl methyl hydrogen phosphate is a member of guanidinoethyl methyl phosphates. It is a conjugate acid of a N'-phosphonatoguanidinoethyl methyl phosphate(2-). +24916816,"2-hydro-beta-NAD is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NAD(2-)." +7016069,"Gamma-Glu-Trp(1-) is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp." +7005067,D-methionine 2-naphthylamide is a D-methionine derivative that is the amide obtained by formal condensation of the carboxy group of D-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a D-methionine derivative. It is an enantiomer of a L-methionine 2-naphthylamide. +3080,"Dimercaprol is a dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has a role as a chelator. It is a dithiol and a primary alcohol." +101936044,"Triptohypol B is a pentacyclic triterpenoid with formula C30H40O5, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a cyclic terpene ketone, an enone, an aromatic ether and a member of phenols." +6327,"Chloromethane is a one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group. It has a role as a refrigerant, a mutagen and a marine metabolite. It is a member of methyl halides and a member of chloromethanes." +5311102,"Herbimycin is a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has a role as an antimicrobial agent, a Hsp90 inhibitor, a herbicide, a tyrosine kinase inhibitor and an apoptosis inducer. It is a lactam, a macrocycle and a member of 1,4-benzoquinones." +45480605,Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap is a branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose. +51351661,[8)-alpha-Neu5Pr-(2->]6 is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 6). +441922,"Ginsenoside Rf is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane." +5289545,(R)-2-hydroxy-3-methylbutyric acid is the R-enantiomer of 2-hydroxy-3-methylbutyric acid. It derives from a D-valine. It is a conjugate acid of a (R)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyric acid. +136582,4-methylpent-3-en-1-ol is a homoallylic alcohol that is 2-methylpent-2-ene in which a hydrogen of the methyl group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol and a primary alcohol. +122391299,N-arachidonoyl-L-phenylalanine is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-phenylalaninate. +4343850,Dihexadecanoyl phosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3. +443589,"Yersiniabactin is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-)." +86290116,"1,2-di-O-stearoyl-3-S-{2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl}monothioglycerol is a monothioglycerolipid in which the parent monothioglycerol is esterified on O-1 and O-2 by stearoyl groups and on S-3 by a 2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl group It is a glycerolipid, an amino tetrasaccharide, a monothioglycerolipid, a carboxylic ester and an organosulfur compound." +71768125,"Bumadizone(1-) is a monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group. It is a conjugate base of a bumadizone." +42574,"N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is a nitrile, a member of phenols, an organoiodine compound, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes." +178727,"Ammonium magnesium phosphate is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and a magnesium salt. It contains a phosphate(3-)." +45266591,Gamma-linolenoyl-CoA(4-) is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has a role as a human metabolite. It is a gamma-linolenoyl bioconjugate and an octadecatrienoyl-CoA(4-). It is a conjugate base of a gamma-linolenoyl-CoA. +16871,"2-methoxy-1,4-naphthoquinone is a naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antimicrobial agent and a plant metabolite. It is an enol ether and a member of 1,4-naphthoquinones." +25203496,3-(2-methylthioethyl)malate(2-) is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-methylthioethyl)malic acid. +135926586,"5,6,7,8-tetrahydromethanopterin(3-) is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydromethanopterin." +71627204,1-linolenoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linolenoyl-sn-glycero-3-phosphate. +39836,"N(gamma)-nitro-L-arginine methyl ester is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha-amino acid ester, a L-arginine derivative, a N-nitro compound and a methyl ester. It is a conjugate base of a N(gamma)-nitro-L-arginine methyl ester(1+)." +70679100,N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +72430,"Z-Val-Phe-H is a dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has a role as an EC 3.4.22.53 (calpain-2) inhibitor, an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.23.46 (memapsin 2) inhibitor, an antileishmanial agent and an apoptosis inhibitor. It is an aldehyde, a dipeptide and a carbamate ester." +28516,"Mellein is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It derives from an isocoumarin." +439747,O-phospho-D-serine is the D-enantiomer of O-phosphoserine. It is a conjugate acid of an O-phosphonatooxy-D-serine(2-). It is an enantiomer of an O-phospho-L-serine. +137553757,N(delta)-hydroxy-N(omega)-methyl-L-argininium is an L-arginine derivative in which the omega-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-argininium(1+). +10887828,(methylsulfanyl)acetaldehyde is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. It is an aldehyde and a methyl sulfide. It derives from an acetaldehyde. +145944443,"Secodine(1+) is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine." +54758643,"CDP-N,N-dimethylethanolamine(1-) is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate base of a CDP-N,N-dimethylethanolamine." +15337591,"7-hydroxy-2',4',5'-trimethoxyisoflavone is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 7 and methoxy groups at the 2', 4' and 5' positions. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone." +86583456,"Anticapsin zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin." +71776677,N-acetylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is a conjugate base of a N-acetylsphingosine 1-phosphate. +6992020,"(1R,2S)-epoxypropylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-)." +21580076,"Arabidopside B is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl groups at positions 1 and 2, and in which the and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester." +131708348,2-hydroxy-3-methylnonanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylnonanoyl-CoA; major species at pH 7.3. It derives from a 3-methylnonanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylnonanoyl-CoA. +24403,"Sodium diphosphate is an inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt. It has a role as a food emulsifier and a chelator. It contains a diphosphate(4-)." +74441473,Tosufloxacin(1+) is a racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It contains a (S)-tosufloxacin(1+) and a (R)-tosufloxacin(1+). It is a conjugate acid of a tosufloxacin. +6922967,"(1S,2R)-ephedrine(1+) is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium." +123909,Methylmalonyl-CoA is a member of the class of malonyl-CoAs that is malonyl-CoA carrying a methyl group on the malony side chain. It has a role as a human metabolite. It derives from a methylmalonic acid. It is a conjugate acid of a methylmalonyl-CoA(5-). +46878413,"CDP-abequose(2-) is a nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is a conjugate base of a CDP-abequose." +446313,"SR12813 is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate." +65132,Alizarin complexone is a dihydroxyanthraquinone compound in which the hydroxy groups are at C-1 and C-2 and which has a bis[(carboxymethyl)amino]methyl substituent at the 3-position. It has a role as a colorimetric reagent. It is a dicarboxylic acid and a dihydroxyanthraquinone. +15119530,"8-epi-inunolide is a germacranolide that is (3aR,5E,9E,11aS)-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan substituted by an oxo group, methylidene group, methyl group and methyl group at positions 2,3,6 and 10, respectively. It has a role as a plant metabolite. It derives from an 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate." +5460678,4-sulfonatobenzoate(2-) is a doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position. It derives from a benzoate. It is a conjugate base of a 4-sulfobenzoic acid. +46924818,"Loxoprofen(1-) is an oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group. It is a conjugate base of a loxoprofen." +52997,"Sulfometuron methyl is a benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrimidines, a benzoate ester and a N-sulfonylurea." +49792013,"N-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE is a polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has a role as an epitope. It is a polypeptide, a N(alpha)-acetylpeptide and a lipopeptide." +23582824,"GSK1059615 is a thiazolidinone that is the 5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene} derivative of 1,3-thiazolidine-2,4-dione. A PI3K inhibitor It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of quinolines, a member of pyridines and a thiazolidinone." +6992002,S-carboxylatomethyl-L-cysteine(1-) is the conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a S-carboxymethyl-L-cysteine. +636363,((13)C)urea is a (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope. It is a (13)C-modified compound and a one-carbon compound. +132282487,"Oscr#34(1-) is a monocarboxylic acid anion that is the conjugate base of oscr#34, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#34." +164860,"Isoheptadecanoic acid is a branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isoheptadecanoate." +3314,"Eugenol is a phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It has a role as an allergen, a plant metabolite, a human blood serum metabolite and a sensitiser. It is a phenylpropanoid, a monomethoxybenzene and a member of phenols. It derives from a guaiacol." +12133206,"3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene is a triterpenoid obtained by methylation at positions 3 and 22 of squalene with concomitant double bond migration. It has a role as a metabolite. It derives from a squalene." +7775,Isobutyl hexanoate is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It derives from an isobutanol. +5353833,"Desmethyldoxepin is a dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has a role as an antidepressant and a drug metabolite. It is a cyclic ether, a dibenzooxepine and a secondary amino compound." +46173521,"11-hydroxylaurate is a hydroxy fatty acid anion that is the conjugate base of 11-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a medium-chain fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of an 11-hydroxylauric acid." +18619099,Prenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is a conjugate base of a prenyl phosphate. +1001,"2-phenylethylamine is a phenylethylamine having the phenyl substituent at the 2-position. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a phenylethylamine, an aralkylamine and an alkaloid. It is a conjugate base of a 2-phenylethanaminium." +90658564,Se-methyl-L-selenomethionine(1+) zwitterion is major species at pH 7.3 It derives from a L-selenomethionine zwitterion. It is a tautomer of a Se-methylselenomethionine. +91851968,"Beta-D-Galp6S-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is an amino trisaccharide comprised of an 6-sulfated beta-D-galactopyranosyl residue, a 2-acetamido-beta-D-glucopyranosyl residue, and a 2-acetamido-D-galactopyranosyl reidue joined in sequence by (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide sulfate and an amino trisaccharide." +24864821,"AMG-208 is a member of the class of quinolines that is 7-methoxyquinoline substituted at position 4 by a (6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy group. AMG exhibits antitumour activity, particularly in prostate cancer. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an aromatic ether and a triazolopyridazine." +62506,"Sulcofuron is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has a role as an epitope and an insecticide. It is an organochlorine pesticide, an arenesulfonic acid, a dichlorobenzene and a member of phenylureas. It derives from a 1,3-diphenylurea. It is a conjugate acid of a sulcofuronate." +9210,"Quinazoline is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene." +266046,"Acronidine is an organic heterotetracyclic compound that is 3H-furo[2,3-b]pyrano[3,2-f]quinoline carrying a gem-dimethyl group at position 3 as well as two methoxy substituents at positions 5 and 11. It has a role as a plant metabolite. It is a quinoline alkaloid, an organic heterotetracyclic compound and an aromatic ether." +14671056,Methylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is a conjugate base of a methylphosphonate(1-). +4113470,"Margarate is a straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has a role as a mammalian metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of a heptadecanoic acid." +15649436,"Dehydrocyclopeptine is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzylidene group." +6080476,All-trans-4-hydroxyretinol is a retinoid that consists of all-trans-retinol having a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a retinoid and a diol. It derives from an all-trans-retinol. +25246283,"3-(2-carboxylatoethenyl)-cis,cis-muconate(3-) is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-carboxyethenyl)-cis,cis-muconic acid." +5281809,"Sojagol is a member of the class of coumestans that is coumestan substituted by a hydroxy group at position 3 and a 2,2-dimethylpyran group across positions 9 and 10. It has a role as a plant metabolite. It is a member of coumestans, a member of phenols and a delta-lactone. It derives from a coumestan." +439479,"3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al is a cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has a role as a human metabolite. It is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-oxo steroid, a cholestanoid and a steroid aldehyde. It derives from a hydride of a 5beta-cholestane." +24890130,"Leu-Asp-Tyr is a tripeptide composed of L-leucine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-tyrosine." +51351768,"Beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc is a linear amino trisaccharide consisting of a beta-D-galactosyl residue linked (1->3) to an N-acetyl-D-glucosaminyl residue, which is in turn linked (1->3) to N-acetyl-D-glucosamine at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide." +5387770,"3,4-dimethoxycinnamyl alcohol is a primary alcohol that is cinnamyl alcohol substituted by methoxy groups at positions 3' and 4' respectively. It is a dimethoxybenzene and a primary alcohol. It derives from an (E)-cinnamyl alcohol." +5312863,(7R)-7-hydroxyoctanoic acid is an (omega-1)-hydroxy fatty acid that is octanoic acid in which the 7-pro-R hydrogen has been replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from an octanoic acid. +5230730,8-chlorotheophylline(1-) is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is a conjugate base of an 8-chlorotheophylline. +76388,"N,N-dimethyltetradecanamide is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It derives from a tetradecanoic acid and a dimethylamine." +121225511,"5',6'-diamino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly." +11182062,"Procyanidin C2 is a proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (+)-catechin." +53355590,"9alpha,11alpha-dihydroxyergosta-4,6,8(14),22-tetraen-3-one is an ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by hydroxy groups at positions 9 and 11 and an oxo group at position 3. Isolated from a myxobacterial strain Sorangiineae, it exhibits activity against colon adinocarcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a 9-hydroxy steroid, an 11alpha-hydroxy steroid, an ergostanoid and a 3-oxo-Delta(4) steroid." +6088,N-methyltryptamine is a tryptamine alkaloid and a member of tryptamines. It has a role as a metabolite. It derives from a tryptamine. +1220,"8-OH-DPAT is a tetralin substituted at positions 1 and 7 by hydroxy and dipropylamino groups respectively It has a role as a serotonergic antagonist. It is a member of tetralins, a member of phenols and a tertiary amino compound. It derives from a hydride of a tetralin." +90659884,"(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA is a trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a trans-3-enoyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-)." +86289721,(16R)-16-hydroxymargaric acid is an (omega-1)-hydroxy fatty acid that is heptadecanoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid. +6443020,"(R)-nephthenol is a cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has a role as a bacterial metabolite and a coral metabolite. It is a macrocycle, a cembrane diterpenoid, a tertiary alcohol and an olefinic compound. It derives from a cembrene C." +139036274,N(6)-methyl-AMP(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a N(6)-methyl-AMP. +54676537,"Acenocoumarol is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone." +192735,"17alpha,21-dihydroxypregnenolone is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone." +5372477,"Hydroprene is the ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid It has a role as a juvenile hormone mimic. It is a farnesane sesquiterpenoid and an ethyl ester." +50909840,Ferric-vibriobactin is an iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin. It derives from a vibriobactin. +14427002,"CDP-3,6-dideoxy-alpha-D-glucose is a CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-glucose(2-)." +70679135,N-henicosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +86809,"Procion yellow MX-4R is a organic sodium salt that is the disodium salt of an azo-substituted pyrazolinone sulfonic acid compound. It has a role as a dye. It is a member of pyrazoles, an azo compound and an organic sodium salt." +5460884,"Methioninate is a sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a methionine." +52937071,"(+)-microdiplodiasone is an organic heterobicyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 5 and 7, a methyl group at position 2 and a 5-oxotetrahydrofuran-2-yl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a chromanone, an organic heterobicyclic compound, a butan-4-olide and a member of resorcinols." +36708,"Propafenone hydrochloride is a hydrochloride that is the monohydrochloride salt of propafenone. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It contains a propafenone(1+)." +440165,2-dehydro-3-deoxy-D-glucaric acid is a glucaric acid derivative. It derives from a D-glucaric acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-glucarate(2-). +6096219,EDTA monocalcium salt is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-). +102477,"L-phenylalanine 2-naphthylamide is an L-phenylalanine derivative that is the amide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-phenylalanine derivative." +119058145,"(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid." +223997,"Adrenosterone is a 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has a role as an androgen, a human urinary metabolite, a marine metabolite and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, an androstanoid and an 11-oxo steroid. It derives from a hydride of an androstane." +21236,L-norleucine is a non-proteinogenic L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally. It is a 2-aminohexanoic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminohexanoate. It is an enantiomer of a D-norleucine. It is a tautomer of a L-2-aminohexanoic acid zwitterion. +6951134,N-methyl-L-phenylalanine zwitterion is zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-phenylalanine. +4598884,5-carboxynaphthofluorescein is a carboxynaphthofluorescein compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a fluorescein. +1050,"Pyridoxal is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+)." +66685656,"Azoxystrobin acid is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile." +91820460,"(7Z,10Z,13Z)-hexadecatrienoate is a hexadecatrienoate that is the conjugate base of (7Z,10Z,13Z)-hexadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-cis-7,10,13-hexadecatrienoic acid." +6921840,"(R)-noradrenaline(1+) is an organic cation that is the conjugate acid of (R)-noradrenaline, obtained by protonation of the priamry amino group; major species at pH 7.3. It has a role as a human metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-noradrenaline." +16061343,5alpha-campestan-3-one is a brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3. It has a role as a plant metabolite. It is a brassinosteroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-campestane. +122235237,"Glucose 6-monomycolate (C36) is a mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. It derives from a D-glucopyranose." +5281365,"Geranylgeraniol is a diterpenoid that is hexadeca-2,6,10,14-tetraene substituted by methyl groups at positions 3, 7, 11 and 15 and a hydroxy group at position 1. It has a role as a plant metabolite, a volatile oil component and an antileishmanial agent. It is a diterpenoid and a polyprenol." +131708352,2-hydroxy-3-methyldodecanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methyldodecanoyl-CoA; major species at pH 7.3. It derives from a 3-methyldodecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methyldodecanoyl-CoA. +71464607,"Arg-Asn-Gly-Ser is a tetrapeptide composed of L-arginine, L-asparagine, glycine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine, a glycine and a L-serine." +51041309,"Combretanone B is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a pentol, a cyclic terpene ketone, a pentacyclic triterpenoid, a 3-oxo-5alpha-steroid and a 4alpha-hydroxymethyl steroid. It derives from a hydride of a cycloartane." +21707970,"2-hydroxypentacosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a pentacosanoate. It is a conjugate base of a 2-hydroxypentacosanoic acid." +10132,Oxomalonic acid is an oxo dicarboxylic acid. It derives from a malonic acid. It is a conjugate acid of an oxomalonate(1-). +21117974,"Beta-D-fructofuranose 2,6-bisphosphate(4-) is an organophosphate oxoanion that is the tetraanion of beta-D-fructofuranose 2,6-bisphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a beta-D-fructofuranose 2,6-bisphosphate." +89436,"1,2-tetradecanediol is a glycol that is tetradecane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetradecane." +20849128,Thromboxane A2(1-) is conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a monocarboxylic acid anion and a thromboxane anion. It is a conjugate base of a thromboxane A2. +5281292,"Maritimetin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3' and 4' respectively. It has a role as a radical scavenger and a plant metabolite. It derives from an aurone." +53355697,"Protuboxepin A is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a cyclic ether and a lactam." +60960,"L-cysteine hydrochloride is a hydrochloride obtained by combining L-cysteine with one molar equivalent of hydrogen chloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteinium." +557497,5-methyl-imidazole-2-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively. It has a role as a metabolite. +118797969,Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]2C#CH is a trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a beta-D-glucoside and a trisaccharide derivative. It derives from a but-3-yn-1-ol. +6537199,Glucoerucin(1-) is a thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. It derives from a butylglucosinolate. It is a conjugate base of a glucoerucin. +126559182,"6-de(cyclopropylamino)-6-(2-methylazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a -methylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir." +10308439,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a hydroxytoluene and a cyclic ketone." +6443065,"1-O-octadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-38:4. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine." +129011033,"Beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc." +51042627,Plakortone L is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound. +91825670,"(5Z,11E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11E)-octadecadienoyl-CoA." +54671720,Mitchellene B is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is an organic heterotetracyclic compound and a sesquiterpene lactone. +164825,Tartrazine is an organic sodium salt which is the trisodium salt of tartrazine acid. A synthetic lemon yellow azo dye used as a food colouring. It has a role as a histological dye and a food colouring. It contains a tartrazine(3-). +5464092,"Naloxone hydrochloride is a hydrochloride resulting from the formal reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as an antidote to opioid poisoning, a mu-opioid receptor antagonist and a central nervous system depressant. It contains a naloxone(1+)." +7865,"Methyl formate is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It derives from a methanol." +45266559,"(E,E)-piperonyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a member of benzodioxoles. It is a conjugate base of an (E,E)-piperonyl-CoA." +447884,"Stigmatellin A is a member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has a role as a bacterial metabolite and a quinol oxidation site inhibitor. It is a member of chromones, a member of phenols, an aromatic ether and an olefinic compound." +86583493,4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-) is the organophosphate oxoanion formed by proton loss from each of the phospho groups of dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate It is a conjugate base of a dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. +70698308,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched mannooligosaccharide comprised of eight alpha-D-mannose residues arrangedin the configuration shown. It has a role as an epitope. It is a mannooligosaccharide and an octasaccharide. +9556529,"Oxiconazole nitrate is an organic nitrate salt resulting from the reaction of equimolar amounts of oxiconazole and nitric acid. An antifungal agent, it is used in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an oxiconazole(1+)." +4989393,Iron(III) citrate is an iron chelate resulting from the combination of iron(3+) and citrate(3-). It has a role as an anti-anaemic agent and a nutraceutical. It contains a citrate(3-) and an iron(3+). +5282450,"Pibutidine is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a member of cyclobutenones, an olefinic compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a pibutidine(1+)." +4886,Pramocaine is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group. It has a role as a local anaesthetic. It is a member of morpholines and an aromatic ether. +91846337,"Alpha-D-Manp-(1->6)-?D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino tetrasaccharide consisting of alpha-D-mannosyl, D-mannosyl, 2-acetamido-beta-D-glucosyl and 2-acetamido-D-glucosyl residues joined in sequence by (1->6), (1->4), and (1->4) glycosidic bonds. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a mannooligosaccharide derivative." +4506,"Nitrazepam is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound." +5283160,"(5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid is a dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate." +58590448,"N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine is a member of the class of indanes that is 2,5-dimethylindane in which the hydrogen at position 3 has been replaced by one of the primary amino groups of 6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine. It is a member of indanes, a diamino-1,3,5-triazine, a secondary amino compound and an organofluorine compound." +5280804,"Quercetin 3-O-beta-D-glucopyranoside is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist and an antipruritic drug. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It derives from a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-)." +101244058,8-methylmenaquinone-6 is a menaquinone whose side-chain contains six isoprene units in an all-trans-configuration and in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group.. It has a role as a bacterial metabolite. It is a member of menaquinones and an 8-methylmenaquinone. +102054781,"Methyl alpha-L-rhamnosyl-(1->2)-3-(2-glycerylphospho)-beta-D-galactoside is a methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain. It is a beta-D-galactoside, a disaccharide derivative and a methyl glycoside." +21594964,"3-hydroxylubimin is a vetispirane sesquiterpenoid that is lubimin substituted by a hydroxy group at position 3. It has a role as a plant metabolite. It is a vetispirane sesquiterpenoid, an aldehyde and a diol. It derives from a lubimin." +7624,"Tridodecylamine is a tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has a role as a mouse metabolite, a rat metabolite and an ionophore." +72193781,"(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA." +21022,"Dehydroemetine is a pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has a role as an antiprotozoal drug, an antimalarial and an antileishmanial agent. It is a member of isoquinolines, an aromatic ether and a pyridoisoquinoline. It derives from a hydride of an emetan." +1268142,"(+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound." +259329,"Estramustine phosphate is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a steroid phosphate, a carbamate ester and an organochlorine compound. It derives from an estramustine. It is a conjugate acid of an estramustine phosphate(2-)." +5280733,"5(S)-HETE is a HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a human metabolite and a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HETE(1-)." +25271656,"(R)-esmolol is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (S)-esmolol." +3712,Indole-3-methanol is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent. +174052,N-hydroxytyrosine is an L-tyrosine derivative obtained by replacement of one of the amino hydrogen by a hydroxy group. It is a N-hydroxy-alpha-amino-acid and a L-tyrosine derivative. It is a conjugate acid of a N-hydroxy-L-tyrosinate. +3371,"Flufenamic acid is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is an aromatic amino acid and an organofluorine compound. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate acid of a flufenamate." +2078,"Alachlor is an aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an organochlorine compound, a monocarboxylic acid amide and an aromatic amide. It derives from a N-phenylacetamide." +25244890,"Cis-dihomoaconitic acid is a tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). It is a conjugate acid of a cis-dihomoaconitate(3-)." +72715828,(2S)-pristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-pristanoyl-CoA. +10652679,"Kaempferol 3-O-gentiobioside-7-O-rhamnoside is a glycosyloxyflavone that is kaempferol having gentiobiosyl and alpha-L-rhamnosyl residues attached at positions O-3 and O-7 respectively. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, an alpha-L-rhamnoside, a gentiobioside, a disaccharide derivative and a polyphenol. It derives from a kaempferol." +60648,"Tiagabine is a piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy. It has a role as a GABA reuptake inhibitor and an anticonvulsant. It is a piperidinemonocarboxylic acid, a beta-amino acid, a member of thiophenes and a tertiary amino compound. It derives from a (R)-nipecotic acid. It is a conjugate base of a tiagabine(1+)." +53493728,"Nigerapyrone C is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone." +156615,(R)-alpha-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position (the R-enantiomer). It has a role as a H3-receptor agonist. It is a member of imidazoles and an aralkylamino compound. +5280460,Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It derives from an umbelliferone. +53435015,Mono(3-carboxypropyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid. It derives from a 4-hydroxybutyric acid. +123132023,N-oleoyl-L-glutamate(2-) is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy groups of N-oleoyl-L-glutamic acid. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It is a conjugate base of a N-oleoyl-L-glutamic acid. +24802251,"3-dehydro-D-gluconate is a keto-D-gluconate that is the conjugate base of 3-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a keto-D-gluconate and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a 3-dehydro-D-gluconic acid." +12025,"Pyrrolidin-2-one is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite." +11559,Alpha-angelica lactone is an angelica lactone and a butenolide. It derives from a but-3-en-4-olide. It is a tautomer of a beta-angelica lactone. +138911123,"Montbretin A is a glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. It derives from a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of a montbretin A(1-)." +72193724,Kaempferol 3-O-beta-D-xyloside(1-) is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-xyloside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-xyloside. +4167,"Metixene is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist." +72551582,"20-oxoarachidonate is a polyunsaturated fatty acid anion that is the conjugate base of 20-oxoarachidonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-oxoarachidonic acid." +54671717,"(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol." +30323,"Daunorubicin is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene." +53477567,"L-homolanthionine is a sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. It is a sulfur-containing amino acid, a non-proteinogenic L-alpha-amino acid and an organic sulfide." +91859691,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-L-Fucp is an aminotrisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and L-furopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine." +119058130,Asp-Gly-Glu(3-) is a peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is a conjugate base of an Asp-Gly-Glu. +146501,"13-methylpentadecanoic acid is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has a role as a Caenorhabditis elegans metabolite and a mammalian metabolite. It is a long-chain fatty acid, a methyl-branched fatty acid and a saturated fatty acid." +123132016,Alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA is a synthetic disaccharide phosphate consisting of an alpha-D-GlcNAc-(1->3)-alpha-D-GlcNAc disaccharide linked glycosidically to O-2 of D-glyceric acid and connected to a 5-aminopentyl linker via a phospho group at O-6 of the reducing-end residue. Synthesized for immobilization on microarray surfaces and conjugation to carrier proteins as a potential vaccine candidate to protect from Clostridium difficile infections. It derives from a D-glyceric acid. +16738705,D-galactosaminate is a galactosaminate that is the conjugate base of D-galactosaminic acid. It is a conjugate base of a D-galactosaminic acid. +11534837,"(Z)-(1S)-cis-tefluthrin is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have S configuration. It is an enantiomer of a (Z)-(1R)-cis-tefluthrin." +26519,Tetratriacontane is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite. +5281614,"Fisetin is a 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antioxidant, an anti-inflammatory agent, a metabolite and a plant metabolite. It is a 3'-hydroxyflavonoid, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a fisetin(1-)." +135873450,GTP(3-) is trianion of GTP arising from deprotonation of three of the four phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a guanosine 5'-phosphate. It is a conjugate base of a GTP. It is a conjugate acid of a GTP(4-). +28230144,"Cefadroxil(1-) is a cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is a conjugate base of a cefadroxil." +34359,"Carbidopa (anhydrous) is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a member of hydrazines, a monocarboxylic acid and a member of catechols." +124202059,Cobalt-precorrin-7(7-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is a conjugate base of a cobalt-precorrin-7. +11736320,"Aspernigrin A is a member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 4-pyridones, a monocarboxylic acid amide and an alkaloid." +11966275,Antimonate(1-) is a monovalent inorganic anion that consists of antimonic acid where one of the three OH groups has been deprotonated. It is an antimony oxoanion and a monovalent inorganic anion. It is a conjugate base of an antimonic acid. It is a conjugate acid of an antimonate(2-). +445580,"All-cis-docosa-4,7,10,13,16,19-hexaenoic acid is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as a nutraceutical, an antineoplastic agent, a human metabolite, a Daphnia tenebrosa metabolite, a mouse metabolite and an algal metabolite. It is a docosahexaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate." +24755561,"3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-{[(S)-1-mesyl-2-piperidyl]carbonyl}-L-alanine is a member of quinolines, a N-acylpiperidine, a sulfonamide, a dichlorobenzene, a N-acyl-L-amino acid and a non-proteinogenic amino acid derivative." +134160287,"6,6'-dithiodi[1-(2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy)hexane] is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide." +17473,"UDP-alpha-D-glucuronic acid is a UDP-sugar having alpha-D-glucuronic acid as the sugar component. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of an UDP-alpha-D-glucuronate(3-)." +53244998,Alpha-Neup5Gc-(2->6)-alpha-D-GalpNAc is alpha-Neup5Gc-(2->6)-D-GalpNAc in which the anomeric configuration at the reducing end is alpha. It has a role as an epitope. +52952206,"Pescaprein XXII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a dodecanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a dodecanoic acid." +4755801,Beta-alanine zwitterion is zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a beta-alanine. +159326,"Abafungin is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has a role as an antifungal drug. It is a member of 1,3-thiazoles, an aromatic ether and a member of guanidines." +46906062,Ac-Asp-N(6)-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide. +5281658,"Norswertianin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol." +122706562,FMNH(.)(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of FMNH(.). Major microspecies at pH 7.3 It is a conjugate base of a FMNH(.). +2776,"N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an epidermal growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a ynamide, a member of bromobenzenes and a secondary carboxamide." +10865866,"Rotundifolioside I is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane." +11966216,"(S)-3-hydroxyoctanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyoctanoic acid and an octanoyl-CoA. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-CoA(4-)." +57339198,"Cspyrone B1 is an oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae It has a role as a fungal metabolite. It is an oxo monocarboxylic acid, a methyl ketone, an aromatic ketone and a member of 2-pyranones." +439398,L-histidinol phosphate is the O-phospho derivative of L-histidinol. It has a role as an Escherichia coli metabolite. It derives from a L-histidinol. It is a conjugate acid of a L-histidinol phosphate(1-). +439554,Alpha-L-fucose is an L-fucopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-D-fucose. +161144,"Phosphorus-33 atom is the radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2." +129011043,"Beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe." +11966117,Trans-3-methylglutaconyl-CoA is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-3-methylglutaconic acid. It is a conjugate acid of a trans-3-methylglutaconyl-CoA(5-). +72193790,"(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)." +6993373,"Gly-Gly-Phe is a tripeptide composed of glycine, glycine and L-phenylalanine residues joined in sequence. It has a role as a metabolite." +51404095,"12(R)-HETE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HETE." +5885531,1-octadec-9-enoylglycero-3-phosphate is a 2-lysophosphatidic acid. It has a role as a mitogen and a human metabolite. It derives from an octadec-9-enoic acid. +443820,"Methyl nogalonate is the methyl ester of nogalonic acid. It is a methyl ester, a polyketide, a polyphenol and a dihydroxyanthraquinone. It derives from a nogalonic acid. It is a conjugate acid of a methyl nogalonate(1-)." +2181,"Anabasine is a pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyridine alkaloid." +3827,"Ketotifen is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a cyclic ketone, a member of piperidines, an olefinic compound and a tertiary amino compound. It is a conjugate base of a ketotifen(1+)." +5364673,Trielaidin is a triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid. It derives from an elaidic acid. +91825707,"(1S,2S)-1,2-dihydroxypropylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-)." +444885,N-acetyl-alpha-neuraminic acid is n-Acetylneuraminic acid with alpha configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-neuraminic acid. It is a conjugate acid of a N-acetyl-alpha-neuraminate. +9570,6-methylthioinosine is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine. +67425,"Gallamine is a tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has a role as a muscle relaxant, a cholinergic antagonist and a drug allergen." +8427,"2-(2,4-dichlorophenoxy)propanoic acid is an aromatic ether that is 2-hydroxypropanoic acid in which the hydroxy group at position 2 has been converted to its 2,4-dichlorophenyl ether. It is a monocarboxylic acid, an aromatic ether and a dichlorobenzene." +763,"Guanidinoacetic acid is the N-amidino derivative of glycine. It has a role as a human metabolite, a mouse metabolite, a nutraceutical, a rat metabolite and a bacterial metabolite. It is a conjugate acid of a guanidinoacetate. It is a tautomer of a guanidinoacetic acid zwitterion." +439361,"D-prephenyl lactate is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It derives from a (R)-lactic acid." +53480857,"1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid." +56927986,Ethylammonium methanesulfonate is an organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine. It contains an ethylaminium. +6844,"1-hydroxy-2-naphthoic acid is a naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a naphthoic acid, a member of naphthols and a hydroxy monocarboxylic acid. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1-hydroxy-2-naphthoate." +439590,Streptamine is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups. It derives from a scyllo-inositol. +62097,"3-iodoprop-2-yn-1-yl butylcarbamate is a carbamate ester that is carbamic acid in which the nitrogen has been substituted by a butyl group and in which the hydrogen of the carboxy group is replaced by a 1-iodoprop-2-yn-3-yl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, water-based inks, metal working fluids, textiles, and numerous consumer products. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, an organoiodine compound, an acetylenic compound and a carbamate fungicide." +121225983,Propyl 4-hydroxybenzoate sulfate is a benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a benzoate ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a propyl 4-hydroxybenzoate sulfate(1-). +70698379,Methanetelluronate(1-) is a tellurium oxoanion that is the conjugate base of methanetelluronic acid. It is a conjugate base of a methyltelluronic acid. +53477989,"1-[(9Z)-tetradecenoyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycerol is a diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It is a diacylglycerol 34:5 and a 1,2-diacyl-sn-glycerol. It derives from a myristoleic acid and an arachidonic acid." +5280379,"Gibberellin A1 is a C19-gibberellin, initially identified in Gibberella fujikuroi. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A1(1-)." +181567,"Brevianamide F is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L-tryptophan and L-proline). It has a role as a metabolite. It is a pyrrolopyrazine, a member of indoles and a dipeptide." +86289650,"(9Z)-hexacosenoate is a hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." +5904,"Benzylpenicillin is a penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has a role as an antibacterial drug, an epitope and a drug allergen. It is a penicillin allergen and a penicillin. It is a conjugate acid of a benzylpenicillin(1-)." +126456465,"13-HETE(1-) is a HETE anion that is the conjugate base of 13-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 13-HETE." +6440614,"Pneumocysterol is a tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has a role as a fungal metabolite. It is a tetracyclic triterpenoid, a 14alpha-methyl steroid and a 3beta-sterol. It derives from a lanosterol." +86583486,2-carboxypalmitoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of a 2-carboxypalmitoyl-CoA(5-). +10936292,"Dimoxystrobin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A fungicide used for disease control in cereals, vegetables and turf. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent." +10368104,Kanamycin D is a kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. It derives from a kanamycin A. It is a conjugate acid of a kanamycin D(3+). +12313665,"Ocotillone is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane." +11046191,"17(S)-HDoHE is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17S-position. It is a metabolite of docosahexaenoic acid in human blood and mouse brain, and serves as a precursor to 17(S)-resolvins. It has a role as a mouse metabolite, an animal metabolite and a human xenobiotic metabolite. It is an enantiomer of a 17(R)-HDoHE." +10196837,Delphinidin 3-O-beta-D-sambubioside is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has a role as a metabolite and an apoptosis inducer. It derives from a delphinidin. +86289481,"1,2-dioctanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphate." +135476774,"5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid is an oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5. It is an oxo dicarboxylic acid and a pyridone. It derives from a picolinic acid. It is a conjugate acid of a 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate." +15168376,"(7'S)-parabenzlactone is a lignan isolated from the leaves Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles." +91850632,Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-beta-D-Glcp is a branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-D-glucopyranose in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp. +71581241,(11E)-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11E)-octadecenoyl-CoA. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11E)-octadecenoyl-CoA. +54886,"Benfuracarb is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical." +44123436,"N(1),N(12)-diacetylsperminium(2+) is dication of N(1),N(12)-diacetylspermine. It has a role as a human metabolite. It is a conjugate acid of a N(1),N(12)-diacetylspermine." +25229581,Rhod-2 dye is an organic bromide salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhod-2(1+). +6440524,"(14S,15R)-EET is a 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of a (14S,15R)-EET(1-). It is an enantiomer of a (14R,15S)-EET." +5281139,Progoitrin is the stereoisomer of xi-progoitrin that has R at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of a progoitrin(1-). +7005101,N-benzoyl-D-arginine zwitterion is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a tautomer of a N-benzoyl-D-arginine. +6443564,"4,4'-diaponeurosporenal is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding aldehyde. It is an apo carotenoid triterpenoid and an enal. It derives from a hydride of a 4,4'-diapolycopene." +17862689,"3,4-dihydroxy-4-methylhexadecanoic acid is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. It is a branched-chain fatty acid, a long-chain fatty acid, a 3-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a hexadecanoic acid." +6328134,"Fosetyl is a phosphonic ester that is the monoethyl ester of phosphonic acid. A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It is a conjugate acid of a fosetyl(1-)." +90658775,"9-HODE(1-) is a HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 9-HODE." +44611955,Phe-Trp-Trp is a tripeptide composed of L-phenylalanine and two L-tryptophan units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tryptophan. +11506771,"N-acetylcitrulline is an N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline. It is a member of ureas, a monocarboxylic acid and a N-acetyl-amino acid. It derives from a citrulline." +70788991,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide (an undecasaccharide derivative) comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->4), (1->2), (1->6), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->3) an alpha-sialyl-(2->6)- beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +21919,Acetylpyruvic acid is a dioxo monocarboxylic acid that is pentanoic acid carrying two oxo groups at positions 2 and 4. It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid and a beta-diketone. It derives from a valeric acid. It is a conjugate acid of an acetylpyruvate. +11865404,"Oleanolate is a monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an oleanolic acid." +11304743,"Riociguat is a carbamate ester that is the methyl ester of {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamic acid. It is used for treatment of chronic thromboembolic pulmonary hypertension and pulmonary arterial hypertension It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a pyrazolopyridine, an aminopyrimidine, an organofluorine compound and a carbamate ester." +59943034,2-aminoheptanoic acid zwitterion is an alpha-amino acid zwitterion that is 2-aminoheptanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 2-aminoheptanoic acid. +72551490,"(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-)." +81684,"2-naphthyl tetradecanoate is a tetradecanoate ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a tetradecanoate ester, a member of naphthalenes and an aromatic ester. It derives from a 2-naphthol." +91666420,"N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a N-acylphosphatidylethanolamine(1-) and a N-arachidonoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine." +736316,D-pipecolic acid is the D-enantiomer of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a D-pipecolate. It is an enantiomer of a L-pipecolic acid. +439897,"3-hydroxy-L-glutamic acid is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 3. It is a secondary alcohol, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid and a hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(1-)." +86289378,"Lancovutide is a 19-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an antimicrobial agent, a bacterial metabolite and an apoptosis inducer. It is a heterodetic cyclic peptide and a macrocycle." +91826601,Lipid A 1-(2-aminoethyl diphosphate)(3-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 1-(2-aminoethyl diphosphate); major species at pH 7.3. It is a lipid A oxoanion and a lipid A 1-(2-aminoethyl diphosphate) oxoanion. It is a conjugate base of a lipid A 1-(2-aminoethyl diphosphate). +12367058,"Sedanonic acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6. It is an oxo carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid, a ketone and a cyclohexenecarboxylic acid." +24778620,1-tetradecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid. +5283192,"15(S)-HEPE is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15(S)-HEPE(1-). It is an enantiomer of a 15(R)-HEPE." +91856554,"Alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc." +44224026,(3R)-3-hydroxy-12'-apo-beta-carotenol is the (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions. +50908726,"(-)-sanguinolignan D is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles." +71296181,Impatienol(2-) is an enolate anion that is the dianion obtained by the deprotonation of the enol groups of impatienol. It is a conjugate base of an impatienol. +60700,Topotecan is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. +24849117,"Xylazine(1+) is an organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen. It is a conjugate acid of a xylazine." +91666354,"Quercetin 3-(6''-p-hydroxybenzoylgalactoside) is a benzoate ester obtained by the formal condensation of 6''-hydroxy group of quercetin 3-O-beta-D-galactopyranoside with the carboxy group of 4-hydroxybenzoic acid. It has a role as a plant metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a quercetin O-glycoside, a tetrahydroxyflavone and a benzoate ester. It derives from a quercetin 3-O-beta-D-galactopyranoside and a 4-hydroxybenzoic acid." +65095,1-methylinosine is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine. +126843463,"17-epiestriol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 3-O-(beta-D-glucuronide)." +70698331,Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino hexasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end and an alpha-L-fucosyl residue attached at the 3-position of the N-acetyl-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide. +46931131,"Ditrans,polycis-tridecaprenyl diphosphate is a tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tridecaprenyl diphosphate(3-)." +22833517,"16beta-hydroxyestrone is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. It has a role as an estrogen and a human xenobiotic metabolite. It is a 16beta-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid, a member of phenols and a secondary alpha-hydroxy ketone. It derives from an estrone. It derives from a hydride of an estrane." +71296165,"Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino heptasaccharide consisting of a chain of four alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. It has a role as an epitope. It is an amino heptasaccharide and a galactosamine oligosaccharide." +54686805,4-hydroxy-6-(2-oxoheptyl)pyran-2-one is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones. +5281636,"Gentisin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether." +91666444,"Trans-3-cis-5-octadienoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-cis-5-octadienoic acid. It is an unsaturated fatty acyl-CoA, a medium-chain fatty acyl-CoA and a (3E,5Z)-dienoyl-CoA. It is a conjugate acid of a trans-3-cis-5-octadienoyl-CoA(4-)." +71296190,Cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-). +91972218,3-(m-hydroxyphenyl)propanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(3-hydroxyphenyl)propanoic acid. It derives from a 3-(3-hydroxyphenyl)propanoic acid. It is a conjugate acid of a 3-(m-hydroxyphenyl)propanoyl-CoA(4-). +448222,"N-ethyl-5'-carboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an adenosine A1 receptor agonist, an adenosine A2A receptor agonist, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antineoplastic agent and a vasodilator agent. It is a member of adenosines and a monocarboxylic acid amide. It derives from an adenosine." +40579073,(25R)-3beta-hydroxycholest-5-en-26-oic acid is a 3beta-hydroxycholest-5-en-26-oic acid in which the stereocentre at position 25 has R-configuration. It derives from a (25R)-3beta-hydroxycholest-5-en-26-al. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-26-oate. +53493727,"Nigerapyrone A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a ring assembly." +533848,4-methyl-3-penten-1-amine is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has a role as a metabolite. It is an alkylamine and an olefinic compound. +98491,"1-chloro-2,2-bis(4'-chlorophenyl)ethylene is a chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has a role as an environmental contaminant. It is a member of monochlorobenzenes and a chlorophenylethylene." +136234289,"5,6,7,8-tetrahydrofolate(2-) is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3 It is a tetrahydrofolate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydrofolic acid." +5460653,"Proton is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is a hydron and a nucleon." +118987303,"4,5-diamino-1,2,4a,4b,7,8,8a,8b-octahydro-1,3,6,8-tetraazabiphenylene-2,7-dione is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5. It has a role as a Mycoplasma genitalium metabolite." +199151,Pacatal is a phenothiazine derivative in which 10H-phenothiazine has an N-methylpiperidin-4-ylmethyl substituent at the N-10 position. It has a role as a sedative and an antiemetic. It is a member of phenothiazines and a member of piperidines. It derives from a hydride of a 10H-phenothiazine. +51377238,3-hydroxy-D-kynurenine zwitterion is zwitterionic form of 3-hydroxy-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major microspecies at pH 7.3 It is an enantiomer of a 3-hydroxy-L-kynurenine zwitterion. +52921631,[8)-alpha-Neu5Pr-(2->]4 is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4). It is an [8)-alpha-Neu5Pr-(2->]n and an amino tetrasaccharide. +13058960,"6-methoxy indan-5-ol is a member of the class of indanes that is indan-5-ol substituted by a methoxy group at position 6. It is a member of indanes, an aromatic ether and a member of phenols. It derives from an indan-5-ol." +25202071,O-carbamoyl-L-serine zwitterion is zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group. It is a tautomer of an O-carbamoyl-L-serine. +76963409,(S)-fenticonazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-fenticonazole and nitric acid. It contains a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole nitrate. +52921574,Gibberellin A3 O-beta-D-glucoside(1-) is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group It is a conjugate base of a gibberellin A3 O-beta-D-glucoside. +4004,"Diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. It is a diester, an ethyl ester and an organic thiophosphate." +49852410,N-hippuryl-N(6)-(carboxymethyl)lysine is a lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid. +10678694,"Paeonilactinone is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone." +53356745,"Ins-1-P-Cer(t20:0/2-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid." +4740700,"3-phenylpropionate is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid." +10624,"Psilocybin is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or ""magic mushrooms""). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a tertiary amino compound and an organic phosphate. It derives from a psilocin. It is a conjugate acid of a psilocybin(1-)." +10249353,Nonyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of nonan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a nonan-1-ol. +57339307,3-hydroxyhexacosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid. It derives from a 3-hydroxyhexacosanoic acid. It is a conjugate acid of a 3-hydroxyhexacosanoyl-CoA(4-). +56601655,"Dysolenticin B is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tirucallane triterpenoid." +91860550,Beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of beta-D-galactopyranosyl. 2-acetamido-alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc. +440215,7-hydroxyisoflavone 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It derives from a 7-hydroxyisoflavone. +68051,"Lupulone is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an apoptosis inducer, an angiogenesis inhibitor and an antineoplastic agent. It is a conjugate acid of a lupulone(1-)." +5460891,L-methioninium is the L-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-methionine. It is an enantiomer of a D-methioninium. +12589,1-nitrohexane is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane. +56927777,"N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-serine derivative." +1549306,L-arabinaric acid is an arabinaric acid. It is a conjugate acid of a L-arabinarate(1-). It is an enantiomer of a D-arabinaric acid. +49792000,"3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-) is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is an organosulfate oxoanion, an organic sulfamate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine." +8988,D-proline is the D-enantiomer of proline. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a proline. It is a conjugate base of a D-prolinium. It is a conjugate acid of a D-prolinate. It is an enantiomer of a L-proline. It is a tautomer of a D-proline zwitterion. +56832906,"GS-443902 is an organic triphosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a triphosphate group. It is the active metabolite of remdesivir. It has a role as a drug metabolite, an antiviral drug and an anticoronaviral agent. It is a C-nucleoside, an aromatic amine, a nitrile, a pyrrolotriazine and an organic triphosphate. It derives from a GS-441524." +122391338,"14(R),15(S)-DiHETE(1-) is a DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of a 14(R),15(S)-DiHETE." +20172,"Acid red 29 is an organic sodium salt that is the disodium salt of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is used as the plasma stain in trichrome techniques. It has a role as a histological dye. It contains a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate." +91825652,"(1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the carboxy and phosphonate groups as well as protonation of the amino group of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate; major species at pH 7.3. It is an organophosphonate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate." +6713078,Epi-cedrol is the 8S-epimer of cedrol. It has a role as a plant metabolite. It is a cedrane sesquiterpenoid and a tertiary alcohol. +5312800,(9R)-9-hydroxydecanoic acid is an (omega-1)-hydroxy fatty acid that is capric acid in which the 9-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a decanoic acid. +53477612,"Ile-AlaPsi[(E)-CH=CH]Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus." +70678633,6-(D-glucosyloxy)indole-3-carboxylic acid is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has a role as a metabolite. It is an indolyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid. +3451792,2-dimethylammonioethyl chloride is an organic cation obtained by protonation of the tertiary amino function of 2-dimethylaminoethyl chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-dimethylaminoethyl chloride. +92136106,"(Z)-13-methyltetradec-2-enoic acid is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tetradecenoic acid in which one of the hydrogens at position 13 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid and a monounsaturated fatty acid." +9819401,Beta-D-Galp-(1->3)-alpha-D-Glcp is a disacccharide consisting of beta-D-galactopyranose and alpha-D-glucopyranose linked in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-glucose. +90659821,Beta-D-galactosyl-N-(tricosanoyl)sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid. +25137843,3-oxopropanoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. It derives from a 3-oxopropanoic acid. It is a conjugate acid of a 3-oxopropanoyl-CoA(4-). +66011,4-nitrobenzyl bromide is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides. +3744,"3-(1H-indol-3-yl)propanoic acid is an indol-3-yl carboxylic acid that is propionic acid substituted by a 1H-indol-3-yl group at position 3. It has a role as an auxin, a human metabolite and a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-(1H-indol-3-yl)propanoate." +126456531,"5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA." +2913,"Cyproheptadine is the product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antipruritic drug, an anti-allergic agent and a gastrointestinal drug. It is a member of piperidines and a tertiary amine." +91852042,Beta-D-GlcpNAc-(1->4)-D-Manp is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding 2-acetamido-2-dexoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a D-mannopyranose and a N-acetyl-beta-D-glucosamine. +11509,"3-hexanone is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, a human xenobiotic metabolite, an insect attractant, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a hexane." +91856172,Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Galp is a galactotriose consisting of two beta-D-galactopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-D-galactopyranose and a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose. +46878475,UDP-2-acetamido-2-deoxy-D-glucuronate(3-) is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid. +65576,"Tomatidine is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It derives from a hydride of a tomatidane." +71581042,"(9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA." +71627162,"(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-)." +70678557,"Insulin (human) is an insulin that is produced in the pancreas and involved in regulating the metabolism of carbohydrates (particularly glucose) and fats. Commonly thought of as a protein, it consists of two peptide chains, one containing 21 amino acid residues and the other containing 30; the chains are joined together by 2 disulfide bonds. Recombinant insulin is identical to human insulin, but is synthesised by inserting the human insulin gene into E. coli, which then produces insulin for human use. It is used in the treatment of type I and type II diabetes. It has a role as a hypoglycemic agent." +25243252,"Glionitrin A is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a pyrazinoindole, a C-nitro compound and an organic heterotetracyclic compound." +90657701,"N,N-dihydroxy-L-polyhomomethionine is a class of N,N-dihydroxy-alpha-amino-acids consisting of homologues of N,N-dihydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-alpha-amino acid and a methyl sulfide. It is a conjugate acid of a N,N-dihydroxy-L-polyhomomethioninate." +443827,"Aklaviketone is a carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a polyphenol, a tertiary alcohol, a tetracenomycin, a carbopolycyclic compound, a member of tetracenequinones, a methyl ester and a member of p-quinones. It is a conjugate acid of an aklaviketone(1-)." +5282217,"9'-cis-neoxanthin is a neoxanthin in which all of the double bonds have trans geometry except for that at the 9' position, which is cis. It is a 9-cis-epoxycarotenoid and a neoxanthin." +11331683,"Ginsenoside Mx is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has a role as an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a beta-D-glucoside, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane." +20848910,Kynureninate is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine. It is a conjugate base of a kynurenine. +94162,"Sugiol is an abietane diterpenoid that is ferruginol in which the methylene group para to the phenolic hydroxy group has been substituted by an oxo group. It has a role as a plant metabolite, an antiviral agent, an antineoplastic agent, an antioxidant and a radical scavenger. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a member of phenols and a cyclic terpene ketone. It derives from a ferruginol." +11437493,"Scalusamide A is a pyrrolidine alkaloid that is a monocarboxylic acid amide obtained by the formal condensation of (8E)-2-methyl-3-oxodec-8-enoic acid with (2R)-pyrrolidin-2-ylmethanol. Isolated from the the cultured broth of the fungus Penicillium citrinum, it exhibits anti-fungal and antibacterial activity. It has a role as an antibacterial agent, an antifungal agent and a Penicillium metabolite. It is a pyrrolidine alkaloid, a primary alcohol and a monocarboxylic acid amide." +13622,3-methoxycatechol is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It derives from a pyrogallol. +71464600,"Cysteine tryptophylquinone is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is a L-tryptophan derivative, a L-cysteine thioether and a member of orthoquinones." +240337,"Estra-1,3,5(10)-triene-3,16beta-diol is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 16. It is a 3-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of an estrane." +54157542,Alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an isomaltose and a maltose. +121829,"5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide is a secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group. It is a secondary amino compound, a sulfonamide and an aromatic ether." +6428573,"(2R,5S)-linalyl oxide is a monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer). It is a member of oxolanes, a monoterpenoid, a tertiary alcohol and an olefinic compound." +23688465,Sodium glycodeoxycholate is a bile acid salt that is the sodium salt of glycodeoxycholic acid. It has a role as a human metabolite. It is a bile acid salt and an organic sodium salt. It contains a glycodeoxycholate. +12991068,"6-hydroxysphing-4E-enine is a sphingoid that is sphingosine with an additional hydroxy group at position 6 It has a role as a metabolite. It is a sphingoid, an amino alcohol and a triol. It derives from a sphingosine." +102,3-hydroxybenzyl alcohol is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has a role as a metabolite. It is a member of phenols and a hydroxybenzyl alcohol. +52952113,"7-deacetyl-17-epinimolicinol is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol." +56206,"Difloxacin is a quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a quinolone, a N-alkylpiperazine, a N-arylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic, a member of monofluorobenzenes and a monocarboxylic acid." +71306335,"Esculeogenin A is a sapogenin that is spirosolane substituted by hydroxy groups at positions 3, 23 and 27 (the 3beta,5alpha,22alpha,23S,25S stereoisomer). It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an azaspiro compound, a 3beta-hydroxy steroid, an oxaspiro compound and a sapogenin." +134595,21-hydroxypregnenolone disulfate is a steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 20-oxo steroid. It derives from a 21-hydroxypregnenolone. It is a conjugate acid of a 21-hydroxypregnenolone disulfate anion and a 21-hydroxypregnenolone disulfate(2-). +53356736,"Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2,3-OH-24:0)." +11101,2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes. +5280490,"11-cis-retinal is a retinal having 2E,4Z,6E,8E-double bond geometry. It has a role as a chromophore, a human metabolite and a mouse metabolite." +6971070,3-(4-hydroxyphenyl)pyruvate is a 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a (4-hydroxyphenyl)pyruvic acid. +135563701,GM1-GD1a hybrid ganglioside dimer is a ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1 and an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer. +3787294,N-(icosanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of eicosanoic acid. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from an icosanoic acid. +53477573,"N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-80-(indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide." +451388,TTP is a pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of a TTP(4-). +5280402,"Quercetin 3,3'-bissulfate is a quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin 3,3'-bissulfate(3-)." +21627672,"Vanillyl beta-D-glucopyranoside is a monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. It is a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a vanillyl alcohol." +118246,Cholesteryl stearate is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid. +6993183,N-isopropyl-L-glutamine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine. +1993,"Methacholine is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. It is a quaternary ammonium ion and an acetate ester." +71448968,3-methylfumaryl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. It derives from a mesaconic acid. It is a conjugate acid of a 3-methylfumaryl-CoA(5-). +72193798,"(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-)." +86289728,"(11Z)-3-oxohexadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-3-oxohexadecenoyl-CoA." +126456453,"Beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 2, 11, 17, 19 and 107 lipopolysaccharide (LPS) core region." +86175000,"N(4)-aminopropylspermine is a polyazaalkane that is spermine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermine. It is a conjugate acid of a N(4)-aminopropylspermine(5+)." +131708363,"HP_dp06_0006 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate." +145944412,"4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+) is an ammonium ion derivative resulting from the protonation of the amino group of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile. It is a conjugate acid of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile." +12309402,"Dustanin is a hopanoid that is hopane substituted by hydroxy groups at positions 15 and 22 (the 15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid." +123351,Perchlorate is a monovalent inorganic anion obtained by deprotonation of perchloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a perchloric acid. +13709,"Methidathion is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 5-methoxy-1,3,4-thiadiazol-2(3H)-one." +9543109,Perillate is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is a conjugate base of a perillic acid. +146026602,"Beta-casomorphin-7 (human)(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-7. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a beta-casomorphin-7 (human)." +10047287,"O-desethyl candesartan is a benzimidazolecarboxylic acid that is candesartan in which the ethoxy group has been replaced by a hydroxy group. It is the inactive metabolite of the anti-hypertensive drug, candesartan. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole." +146026582,"Apelin-13(3+) is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-13. It is the major species at pH 7.3. It is a conjugate acid of an apelin-13." +45489773,5-deoxy-D-ribose is a deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen. It derives from a D-ribose. +44468395,"ICPD-26 is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of thiadiazoles, a member of resorcinols, a member of monochlorobenzenes and a monomethoxybenzene." +16136912,"Oritavancin is a semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a disaccharide derivative, a glycopeptide and a semisynthetic derivative. It derives from a vancomycin aglycone." +2724063,"Naphthol yellow S is an organic sodium salt that is the disodium salt of 5,7-dinitro-8-hydroxynaphthalene-2-sulfonic acid. It has a role as a histological dye. It contains a flavianate." +45479326,"(9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadeca-9,12,15-trienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-)." +86289894,"Ibha#28 is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#28 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#28 and a (3R,15R)-3,15-dihydroxypalmitic acid." +56927817,GR 127935(1+) is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GR 127935. +25200425,"3,4,6-trichlorocatechol(1-) is a phenolate anion resulting from the deprotonation is of the hydroxy group at position 4 of 3,4,6-trichlorocatechol. The major microspecies at pH 7.3. It is a conjugate base of a 3,4,6-trichlorocatechol." +5312428,"All-cis-7,10,13-hexadecatrienoic acid is a hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a hexadecatrienoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z)-hexadecatrienoate." +6919035,D-tyrosine zwitterion is a D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-tyrosine. +71297572,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc nonasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. +56927822,"1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+) is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine." +10886231,Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope. +101863740,"13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid is a trihydroxyicosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the three hydroxy groups are located at positions 13, 14 and 15. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate." +21607151,Globostellatate A(1-) is a dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is a conjugate base of a globostellatic acid A. +735755,"3,4,5-trimethoxycinnamic acid is a methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has a role as an allergen. It is a conjugate acid of a 3,4,5-trimethoxycinnamate." +6920198,6-hydroxynicotinate(1-) is a monocarboxylic acid anion resulting from the deprotonation of 6-hydroxynicotinic acid; the major species at pH 7.3. It is a conjugate base of a 6-hydroxynicotinic acid. +16955,Ethyl violet is an organic chloride salt that is the monochloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres. It has a role as a histological dye and a fluorochrome. It contains an ethyl violet cation. +158103,"(+)-schisandrin B is an organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis. It has a role as a nephroprotective agent, an apoptosis inhibitor, a plant metabolite, an anti-asthmatic agent, an antioxidant, an anti-inflammatory agent, a neuroprotective agent, a hepatoprotective agent and an antilipemic drug. It is an organic heterotetracyclic compound, an aromatic ether, an oxacycle and a cyclic acetal." +3382778,Thiamine(1+) monophosphate(1-) is a thiamine phosphate. It is a conjugate base of a thiamine(1+) monophosphate. It is a conjugate acid of a thiamine(1+) monophosphate(2-). +5460966,D-cysteinium is the D-enantiomer of cysteinium. It has a role as a fundamental metabolite. It is a conjugate acid of a D-cysteine and a D-cysteine zwitterion. It is an enantiomer of a L-cysteinium. +6,"1-chloro-2,4-dinitrobenzene is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes." +16723567,"Michaolide E is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle." +71581197,"(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-)." +27447,"Cephalexin is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-)." +446013,FADH2 is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a FADH2(2-). +25245389,"(3S,6R)-6-hydroxy-3-isopropenylheptanoate is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S,6R)-6-hydroxy-3-isopropenylheptanoic acid." +5288628,N-methyl-L-isoleucine is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is a N-methyl-L-alpha-amino acid and a N-methylisoleucine. +70678908,Beta-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp is an amino trisaccharide in which an N-acetyl-D-galactosamine and an L-fucose link beta(1->3) and alpha(1->2) respectively to beta-D-galactose. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide. +54675838,"4,5-dihydroxyphthalate(2-) is dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dihydroxyphthalic acid." +12302400,"Canophyllal is a pentacyclic triterpenoid with formula C30H48O2, originally isolated from the leaves of Syzygium formosanum. It has a role as a plant metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, a cyclic terpene ketone and an aliphatic aldehyde. It derives from a hydride of a friedelane." +160531,"Androst-5-ene-3,17-dione is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is an androstanoid, a 3-oxo-Delta(5)-steroid and a 17-oxo steroid." +52921827,"(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid is a polyunsaturated fatty acid that is tetracosanoic acid having seven double bonds at positions 2, 6, 9, 12, 15, 18 and 21 (the 2E,6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is a polyunsaturated fatty acid, a very long-chain fatty acid, a straight-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid." +45380223,"Dapdiamide A is a member of the family of dapdiamides consisting of alanylvaline in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide A zwitterion." +3802768,"7-{2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl}-3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl substituent at position 7. It is a member of morpholines, an alkyloxynaphthalene, a secondary alcohol and an oxopurine." +440305,2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid is a member of glucuronic acids and a glycosylglucose. It derives from a D-glucuronic acid. It is a conjugate acid of a 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-). +53235510,"BGJ-398 is a member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has a role as a fibroblast growth factor receptor antagonist and an antineoplastic agent. It is an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene and a member of phenylureas." +91825582,"5'-AAGUCUCCACUCGAGUGUCCGAGCG-3' RNA fragment is a synthetic RNA fragment comprised of five adenosine, seven guanosine, five uridine and eight cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G." +10919208,"Isopentenyldehydrorhodopin is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol." +10794798,Digitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside] is a cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. It derives from a digitoxigenin. +6106,"L-leucine is the L-enantiomer of leucine. It has a role as a plant metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a leucine and a L-alpha-amino acid. It is a conjugate base of a L-leucinium. It is a conjugate acid of a L-leucinate. It is an enantiomer of a D-leucine. It is a tautomer of a L-leucine zwitterion." +16189896,"Dafadine B is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines, a member of monochlorobenzenes and a member of monofluorobenzenes." +736190,"4-chloro-L-phenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the meta-hydrogen of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a non-proteinogenic L-alpha-amino acid, a member of monochlorobenzenes and a L-phenylalanine derivative." +5478845,Ala-Ala-Ala is a tripeptide composed of three L-alanine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine. +18665256,5alpha-dihydrotestosterone sulfate is a 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone sulfate(1-). +122391224,"Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp6,NAc2-(1->2)-alpha-L-Rhap3Ac-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end the N-acetylglucosamine residue five residues from the reducing end acetylated on O-3 and O-6 respectively." +70788957,"3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate." +6437330,Stigmasterol 3-O-acetate is a steroid ester obtained by the formal condensation of the hydroxy group of phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is a steroid ester and an acetate ester. It derives from a stigmasterol. It derives from a hydride of a stigmastane. +91848726,"Beta-D-Glc-(1->2)-[beta-D-Manp(1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-mannopyranosyl groups, respectively. It derives from a beta-D-Glcp-(1->2)-Galp." +70698009,"Petiolaroside decaacetate is a quercetin O-glucoside that is the decaacetate ester derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a quercetin O-glucoside. It derives from an alpha-L-rhamnopyranose and a petiolaroside." +21158465,"(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate is conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid." +46890757,"1-O-(alpha-D-glucopyranosyl)-N-icosa-11,14-dienoylphytosphingosine is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It derives from an alpha-D-glucose." +146014779,"Smaditerpenic acid C is a diterpenoid isolated from the leaves of Smallanthus sonchifolius. It has a role as a plant metabolite. It is a diterpenoid, a dihydroxy monocarboxylic acid, an olefinic compound and a primary allylic alcohol." +7095,"Biphenyl is a benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. It has a role as an antimicrobial food preservative and an antifungal agrochemical. It is a member of benzenes, an aromatic fungicide and a member of biphenyls." +545603,"2,6-dimethylheptadecane is a branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has a role as a fungal metabolite." +5289133,"1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite and a mouse metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion." +119209,Alpha-tritiated thymidine is a tritiated thymidine having the tritium label on the methyl group of the nucleobase. It derives from a thymidine. +54580354,"7-benzoylnimbocinol is a limonoid that is the benzoate ester of nimbocinol. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and a benzoate ester. It derives from a nimbocinol." +104842,"SN-38 is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols." +46174176,"1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-)." +5460504,"Phosphorane is a phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class. It is a member of phosphoranes, a phosphorus hydride and a mononuclear parent hydride." +9543158,2-hydroxy-3-methylbenzylidenepyruvic acid is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. It derives from a pyruvic acid. +20521519,Acetyltaurine(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of an acetyltaurine. +5318591,"Isoliquiritin is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at position 4 respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone." +71581152,"(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA." +9816473,"2-(alpha-D-galactosyl)glycerol is a galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond. It is a galactosylglycerol, an alpha-D-galactoside and a monosaccharide derivative." +21672627,"Triptotriterpenic acid C is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an ursane." +68134,"L-djenkolic acid is a dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has a role as a plant metabolite and a toxin. It is a dithioacetal, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid." +89298,"1,2 ditetradecanoylglycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as tetradecanoyl. It is a 1,2-diglyceride and a tetradecanoate ester." +9841578,"Martefragin A is an indole alkaloid isolated from the red alga Martensia fragilis and has been shown to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is an indole alkaloid, a member of 1,3-oxazoles, a tertiary amino compound and a monocarboxylic acid." +44260129,N-hexacosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It is a sphingomyelin 44:1 and a sphingomyelin d18:1. It derives from a hexacosanoic acid. +54360,"Azelastine hydrochloride is the hydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine." +17757205,1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively. It has a role as a PPARgamma agonist. It derives from a nonanedioic acid. It is a conjugate acid of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-). +4255608,N-(indole-3-acetyl)phenylalanine is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a phenylalanine derivative. It derives from an indole-3-acetic acid. +122164822,"Nickel ferrite is a mixed metal oxide with formula Fe2NiO4. It is a mixed metal oxide, an iron coordination entity and a nickel coordination entity. It contains an iron(3+)." +126456485,"11-oxo-ETE-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, an oxo-fatty acyl-CoA and an enone. It derives from an 11-oxo-ETE. It is a conjugate acid of an 11-oxo-ETE-CoA(4-)." +6971072,"Isoglutamate(1-) is a beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an isoglutamic acid." +90658957,(E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of any (E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3. +54046440,"3'-glycyl-AMP is a glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP. It has a role as a bacterial metabolite and a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a glycinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +24951610,"2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide is an aromatic amide obtained by formal condensation of the amino group of 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with the primary amino group of 4-(piperazin-1-yl)pyridin-3-amine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is an aromatic amide, an aminopyridine, a N-arylpiperazine, a member of 1,3-thiazoles, an aromatic ether, a gamma-lactam and a member of isoindoles." +44123292,"UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose(2-) is dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose." +21119819,6-tuliposide A is a 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has a role as an allergen and a metabolite. It is a 6-O-acyl-D-glucose and a homoallylic alcohol. It derives from a D-glucopyranose. +439655,D-tartaric acid is the D-enantiomer of tartaric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tartrate(1-). It is an enantiomer of a L-tartaric acid. +5284239,"3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid is a cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a 7alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a cholestanoid. It derives from a hydride of a 5beta-cholestane." +122391290,"(9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate." +49791976,Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-) is the conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl N-acetyl-alpha-D-glucosaminyl phosphate. +129011026,"Artemoin C is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite." +135398070,"Intermediate I is a four-electron reduction will result in CHEBI:9260 It is an organic heterotetracyclic compound, a monoterpenoid indole alkaloid and a methyl ester." +6431897,"(+)-eremophilene is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer). It is a sesquiterpene, a polycyclic olefin and a member of octahydronaphthalenes. It is an enantiomer of a (-)-eremophilene." +27189,"N,N-diethyl-2-(naphthalen-1-yloxy)propanamide is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide and a member of naphthalenes." +10125123,2-hydroxyoctanedioic acid is a 2-hydroxydicarboxylic acid that is the 2-hydroxy derivative of suberic acid. It has a role as a metabolite. It derives from a suberic acid. +91739,"Quinclorac is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a quinolinemonocarboxylic acid, an organochlorine compound and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-)." +3801344,Azelaate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of of azelaic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an azelaate. It is a conjugate base of a nonanedioic acid. +7043897,Beta-L-talopyranose is an L-talopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-D-talopyranose. +49866485,"(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]methanediamine} is a substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran." +122121,"Phytosphingosine is a sphingoid, an amino alcohol and a triol. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a phytosphingosine(1+)." +439167,D-ribofuranose 5-phosphate is the furanose form of D-ribose 5-phosphate. It derives from a D-ribofuranose. It is a conjugate acid of a D-ribofuranose 5-phosphate(2-). +91850036,"Alpha-L-Fucp-(1->4)-[alpha-D-Glcp-(1->3)]-alpha-D-Galp is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp." +132472303,S-(6-methylthiohexylhydroximoyl)glutathione is an S-substituted glutathione in which the thiol hydrogen of glutathoine has been replaced by a 6-methylthiohexylhydroximoyl group. It has a role as a Brassica napus metabolite. It is a S-substituted glutathione and a N-hydroxyimidothioate. +9923,"2,3,4,5,6-pentafluorobenzyl alcohol is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound." +67412,"Betazole dihydrochloride is the dihydrochloride salt of betazole. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a hydrochloride and a member of pyrazoles. It contains a betazole." +70679065,N-tetracosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +44237269,(3R)-3-(tert-butylcarbamoyl)piperazin-1-ium is the cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide. It is a conjugate acid of a (R)-N-tert-butylpiperazine-2-carboxamide. +50994305,"Cornusalterin F is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an enone." +4946,"Propranolol is a propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. It has a role as a beta-adrenergic antagonist, an anxiolytic drug, an anti-arrhythmia drug, a vasodilator agent, an antihypertensive agent, a xenobiotic, an environmental contaminant and a human blood serum metabolite. It is a secondary amine, a propanolamine and a member of naphthalenes. It derives from a 1-naphthol." +18642216,"DG(15:0/15:0/0:0) is a 1,2-diacyl-sn-glycerol that has pentadecanoyl as 1- and 2-acyl groups. It is a diacylglycerol 30:0 and a 1,2-diacyl-sn-glycerol. It derives from a pentadecanoic acid." +4539,"Norfloxacin is a quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has a role as an antibacterial drug, a DNA synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone, a quinolone antibiotic and a fluoroquinolone antibiotic." +33791,"4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a propan-1-ol, a gamma-lactone, a tetrachlorobenzene and an organic heterobicyclic compound. It derives from a 2-benzofuran-1(3H)-one." +9521,Ethylenediamine dihydrochloride is a hydrochloride that is the dihydrochloride of ethylenediamine. It has a role as an allergen. It derives from an ethylenediamine. +9571107,"Gemifloxacin is a 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position. It has a role as a topoisomerase IV inhibitor, an antimicrobial agent and an antibacterial drug. It is a monocarboxylic acid, a 1,8-naphthyridine derivative, a quinolone antibiotic and a fluoroquinolone antibiotic." +23724536,"Mycinamicin III is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose." +11024113,"Isostrychnine is a monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite and an antineoplastic agent. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a delta-lactam, a tertiary amino compound, an olefinic compound and a primary alcohol." +135442967,"Remazole black-GR is a bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene. It has a role as a dye. It is a bis(azo) compound, a sulfone and an organic sodium salt. It contains a remazole black-GR (4-)." +102571768,"11(R)-HEPE(1-) is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an algal metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a long-chain fatty acid anion, a HEPE(1-) and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of an 11(R)-HEPE." +132282116,"Bkos#9(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid ascaroside anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a bkos#9." +25201814,"Tetracosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a tetracosanoyl-CoA." +70678924,DTDP-6-deoxy-beta-L-talose(2-) is a dTDP-6-deoxy-L-talose(2-) in which the anomeric centre of the pyranose fragment has beta-configuration. It is an organic molecular entity and a dTDP-6-deoxy-L-talose(2-). It is a conjugate base of a dTDP-6-deoxy-beta-L-talose. +53355691,"Fruticoside D is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a steroid ester, a deoxyglucose derivative, a monosaccharide derivative, an acetate ester and a monocarboxylic acid." +4723,"Pemoline is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant." +124202058,"4-nitro-6-oxohepta-2,4-dienedioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 4-nitro-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-nitro-6-oxohepta-2,4-dienedioic acid." +70698253,"(-)-leucophyllone is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a cyclic terpene ketone." +164754,Enniatin B is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. It has a role as an antimicrobial agent. +14311158,Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside is a beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-). +9547167,"1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-)." +91779,"Rimsulfuron is a N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea, a member of pyrimidines, a sulfone and an aromatic ether." +44611450,Beta-D-Galp-(1->4)-beta-D-GalpNAc is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine and a beta-D-galactose. +443585,"2,6-diamino-7-hydroxy-azelaic acid is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid." +7020033,L-glutamyl-L-glutamic acid 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamyl-L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide. +3246938,O-hexanoyl-L-carnitine is an O-hexanoylcarnitine that has L configuration. It has a role as a human metabolite. It is an O-hexanoylcarnitine and a saturated fatty acyl-L-carnitine. +9974373,Decanoylcholine is an acylcholine obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of choline. It has a role as a metabolite. It derives from a decanoic acid. +25202847,CDP-ethanolamine(1-) is conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP-ethanolamine. +148123,"Docetaxel trihydrate is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a hydrate and a secondary alpha-hydroxy ketone. It contains a member of docetaxel anhydrous." +56927866,"2-(3-methoxybenzyl)-5-[5-(2-thienyl)-2-thienyl]-1,3,4-oxadiazole is a 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is a member of 1,3,4-oxadiazoles and a member of 2,2'-bithiophenes." +25245148,"(3E,5Z)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (3E,5Z)-tetradecadienoic acid. It is a conjugate acid of a (3E,5Z)-tetradecadienoyl-CoA(4-)." +138911108,"5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-) is an aryl sulfate oxoanion that is the conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate." +5281116,"Erucic acid is a docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of an erucate." +91851652,Beta-D-Xylp-(1->3)-beta-D-Glcp is a glycosylglucose consisting of beta-D-xylopyranose and beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose. +12302502,"Cassameridine is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has a role as a plant metabolite. It is an organic heterohexacyclic compound, a cyclic acetal, a cyclic ketone, an organonitrogen heterocyclic compound and an oxoaporphine alkaloid." +351795,"Indole-3-acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile." +5283471,"1-oleoyl-2-palmitoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycerol and a 1-oleoyl-2-palmitoylglycerol." +101399,N-formylanthranilic acid is an amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-formylanthranilate. +23681059,"Naproxen sodium is an organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions. It has a role as a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-steroidal anti-inflammatory drug. It contains a naproxen(1-)." +68655059,5-carboxymethylaminomethyl-2'-O-methyluridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate that is the 5-carboxymethylaminomethyl-2'-O-methyl derivative of uridine 5'-monophosphate. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate. +220401,"(-)-demecolcine is a secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is an alkaloid and a secondary amino compound." +71296231,"1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 34:1(1-) and a 1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol." +25203468,(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-) is dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid. It is a cephalosporin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid. +121225524,"[6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 14." +5702696,"C7-oxacyanine cation is the cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion." +8723,2-methylbutan-1-ol is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane. +251114,"2-(3,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. It derives from a flavone." +91845208,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-2-acetamido-2,3-dideoxy-beta-D-xylo-hexopyranose is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides." +22613964,"Manganese(II) sulfate dihydrate is a hydrate that is the dihydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate." +129626667,"7-oxoresolvin D2 is a member of the class of resolvins that is resolvin D2 in which the 7-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7-oxoresolvin D2(1-)." +12393,"Palmityl acetate is an acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect. It has a role as a cosmetic, a pheromone and an epitope. It derives from a hexadecan-1-ol." +44,Hydroxymalonate(2-) is a dicarboxylic acid dianion and a hydroxymalonate. It derives from a malonate(2-). It is a conjugate base of a hydroxymalonate(1-). +56927744,"N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of furans, a L-alanine derivative and a secondary carboxamide." +52931124,"N-tricosanoyl-(4E,14Z)-sphinga-4,14-dienine is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a tricosanoic acid." +5771688,(R)-camphorsulfonic acid is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of a (R)-camphorsulfonate. It is an enantiomer of a (S)-camphorsulfonic acid. +10876384,Calabricoside A is a quercetin O-glucoside in which a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl residue is attached respectively via a glycosidic linkage at positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside and a quercetin O-glucoside. +62998,"Ciprofloxacin hydrochloride hydrate is the monohydrate form of ciprofloxacin monohydrochloride. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous)." +135563793,"Cyclic tetraadenylate(4-) is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion." +86289857,"Bhos#38 is an omega-hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#38 and a (3R)-3,21-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhos#38(1-)." +101039148,N-(1-deoxy-1-fructosyl)phenylalanine is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has a role as a Camellia sinensis metabolite. It is a L-phenylalanine derivative and a monosaccharide derivative. It derives from a D-fructofuranose. +67810472,Alpha-D-Galp-(1->4)-alpha-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-glucose. +1110,"Succinic acid is an alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. It has a role as a nutraceutical, a radiation protective agent, an anti-ulcer drug, a micronutrient and a fundamental metabolite. It is an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid. It is a conjugate acid of a succinate(1-)." +51397014,"Prostaglandin F3alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F3alpha." +102571779,"Thromboxane B2(1-) is a thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thromboxane B2." +7092583,"Peregrinol is a labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary alcohol, a carbobicyclic compound and a primary allylic alcohol. It derives from a hydride of a labdane." +123920,"7,8-dichloro-1,2,3,4-tetrahydroisoquinoline is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound." +21145110,"5beta-dihydrocorticosterone is a 3-oxo-5beta-steroid formed from corticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone. It derives from a hydride of a pregnane." +44229185,"Beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-)." +4868255,(3-aminopropyl)phosphonic acid zwitterion is a zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of (3-aminopropyl)phosphonic acid; the major species at pH 7.3. It derives from a phosphonate(2-). It is a tautomer of a (3-aminopropyl)phosphonic acid. +54717251,"Fukanemarin B is a hydroxycoumarin that is 4-hydroxycoumarin substituted by a methoxy group ar position 7 and a 1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin, an aromatic ether and a member of furans." +3081362,Telavancin is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It derives from a vancomycin. +53262781,"1beta-hydroxy-6,7alpha-dihydroxyeudesm-4(15)-ene is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries hydroxy substituents at position 1, 6 and 7 and a double bond between C-4 and C-14. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid, a secondary alcohol and a tertiary alcohol." +126456500,Estriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estriol 16-O-(beta-D-glucuronide). +92136196,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino nonasaccharide consisting of an alpha-D-galactosamine residue to which are attached (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide branches. It is an amino nonasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +7424,"3,5-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from a benzoic acid." +102831,"1-(4-sulfophenyl)-3-carboxy-4-amino-5-oxopyrazole is a 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively. It is a member of pyrazoles, a monocarboxylic acid, a sulfonic acid and an amino acid. It derives from an antipyrine." +71581222,"(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA." +91748330,"3,4-dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole is a member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has a role as a mouse metabolite and a rat metabolite. It is a member of furans, an olefinic compound and a pyrroline." +9547090,"1,2-dihexadecanoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at both positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-)." +44472451,"Alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is a disaccharide derivative, a glycoside, a methyl ester and a dicarboxylic acid monoester. It is a conjugate acid of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-)." +135397931,"1,3-dicarboxyurea(2-) is an organic anion resulting from the deprotonation of both of the carboxy groups of 1,3-dicarboxyurea. The major species at pH 7.3. It is a conjugate base of a 1,3-dicarboxyurea." +132282057,"Onetine is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol." +132472313,"(7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid is a docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate." +51351681,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc is a amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +71627147,"Man-1-2-Ins-1-P-Cer(d18:0/26:0) is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/26:0)." +135398610,"7,8-dihydroneopterin 3'-triphosphate is a pterin phosphate, a member of neopterins and a dihydropterin. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 7,8-dihydroneopterin 3'-triphosphate(4-)." +23717,Propaphos is an organophosphate insecticide and a dialkyl aryl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol. +51351695,"Phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside is a beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative." +210326,"Pinoxaden is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid." +21680050,"2-hydroxy-3-methoxystrychnine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a member of phenols and an aromatic ether. It derives from a strychnine." +11309850,2-keto-3-deoxy-L-galactonic acid is a ketoaldonic acid that is the 2-dehydro-3-deoxy derivative of L-galactonic acid. It is a hexonic acid and a ketoaldonic acid. It is a conjugate acid of a 2-keto-3-deoxy-L-galactonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-galactonic acid. +14249,Dodecyltrimethylammonium bromide is a quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a dodecyltrimethylammonium ion. +44229134,UDP-D-glucose(2-) is an NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-glucose. +11823089,Beta-D-Gal-(1->3)-D-Ara is a glycosylarabinose consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position. It is a tautomer of a 3-O-beta-D-galactopyranosyl-D-arabinose. +23425815,1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine zwitterion is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is a tautomer of a 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine. +12076,4-nitroanthranilic acid is an aminobenzoic acid that is anthranilic acid with a nitro substituent at position 4. It has a role as a mutagen. It is an aminobenzoic acid and a nitrobenzoic acid. It derives from an anthranilic acid. +135397948,"4beta-formyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol is a 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. It derives from a 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol." +25202914,"Validone is a member of the class of hydroxycyclohexanones that is cyclohexanone substituted by hydroxy groups at positions 2, 3 and 4, and by a hydroxymethyl group at position 5 (the 2R,3S,4R,5R-diastereomer). It has a role as a bacterial metabolite. It is a cyclitol, a hydroxycyclohexanone and a tetrol." +86290096,"10-HPO(6,8,12)TrE is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 10. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10-HPO(6,8,12)TrE(1-)." +17596,"Octogen is a tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has a role as an explosive. It is a tetrazocane and a N-nitro compound." +6971033,L-dopa zwitterion is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3. It is an enantiomer of a D-dopa zwitterion. It is a tautomer of a L-dopa. +10290811,"Xenon-129 atom is the stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2. It is a xenon(0) and a xenon atom." +52929655,1-palmityl-2-oleoyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. It contains a palmityl group. It derives from an oleic acid. It is a conjugate acid of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-). +45480536,"4,6-(1'-carboxyethylidene)-3-O-methyl-beta-D-glucopyranose is a monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions. It derives from a beta-D-glucose." +440878,(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid is a 2-acetyllactic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (2S)-2-hydroxy-2-methyl-3-oxobutanoate. +62296,"3-methylthiofentanyl is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide." +5284654,"4-ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin is a hydroxycoumarin that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin." +9549332,Cis-geranoyl-CoA is the S-geranoyl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a cis-geranoyl-CoA(4-). +49791953,"6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-) is trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion, a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 6-phospho-5-dehydro-2-deoxy-D-gluconic acid." +10374782,Prenyl phosphate is a prenol phosphate consisting of a single prenol unit attached to monophosphate It derives from a prenol. It is a conjugate acid of a prenyl phosphate(2-). +3198,"1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is an ether, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes." +129626636,"19-hydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 19-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 19-hydroxyleukotriene B4." +25245780,Aspulvinone H(1-) is conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone H. +71464647,7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate. +91861836,Beta-L-Fucp-(1->4)-alpha-D-Glcp is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose. +9982878,"Andrastin A is a 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, a 5beta steroid, a 19-oxo steroid, a 15-hydroxy steroid, an enol, a 17-oxo steroid, a meroterpenoid, a methyl ester and a steroid aldehyde. It derives from an andrastin B. It is a conjugate acid of an andrastin A(1-)." +520440,1-p-menth-1-ene-9-al is a monoterpenoid that is propanal substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a metabolite. It is a monoterpenoid and an aldehyde. It derives from a hydride of a p-menthane. +20824,Carbenicillin is a penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a carbenicillin(2-). +5283081,17-phenyl-trinor-prostaglandin F2alpha is a member of the class of prostaglandins Falpha that is latanoprost free acid with a double bond at position 13. It has a role as a metabolite. It derives from a latanoprost free acid. +135398566,"Adenosylcobinamide guanosyl diphosphate(1-) is an organophosphate oxoanion that is the anion of adenosylcobinamide guanosyl diphosphate with overall charge -1, arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an adenosylcobinamide guanosyl diphosphate." +11175016,"(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone." +122173819,All-trans-16-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-16-hydroxyretinoate. +25201089,3-ADP-2-phosphoglycerate(5-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-ADP-2-phosphoglyceric acid. +4708,"PD 168393 is a member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has a role as an epidermal growth factor receptor antagonist. It is a member of quinazolines, a member of acrylamides, a substituted aniline, a member of bromobenzenes and a secondary carboxamide." +9972939,9-cis-4-oxoretinoic acid is a retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-oxoretinoate. +5282189,"Leucomycin V is a macrolide antibiotic produced by Streptomyces kitasatoensis, showing activity against a wide spectrum of pathogens. It has a role as a bacterial metabolite. It is a leucomycin and a macrolide antibiotic." +24755523,"7alpha,24-dihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +442166,"Ankorine is a pyridoisoquinoline that is 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline which is substituted at positions 2, 3, and 8 by 2-hydroxyethyl, ethyl, and hydroxy groups, respectively, and by methoxy groups at positions 9 and 10 (the 2R,3R,11bS stereoisomer). It is a benzo[a]quinolizidine alkaloid isolated from the Indian medicinal plant Alangium lamarckii. It has a role as a plant metabolite. It is a member of isoquinolines, a member of phenols, a tertiary amino compound, an aromatic ether, a primary alcohol, an isoquinoline alkaloid and a pyridoisoquinoline." +448910,1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-). +138756159,(N(7)-methyl 5'-triphospho-guanosine)-guanosine(2-) is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an guanosine ribonucleotide; major species at pH 7.3. +6437033,"N-oleoyltaurine is a fatty acid-taurine conjugate derived from oleic acid. It has a role as a human blood serum metabolite, an apoptosis inducer and an antineoplastic agent. It derives from an oleic acid. It is a conjugate acid of a N-oleoyltaurine(1-)." +552119,1-butoxy-1-ethoxyethane is a diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has a role as a metabolite. +177,"Acetaldehyde is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite." +9547311,"(24R)-1alpha,24-dihydroxy-22-oxavitamin D3 is a hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24. It has a role as a metabolite. It is a triol, an ether and a hydroxy seco-steroid. It derives from a calciol." +6419736,"5-oxohexanoate is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, a medium-chain fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 5-oxohexanoic acid." +5461027,"Triacontanoate is a straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain saturated fatty acid anion, a fatty acid anion 30:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a triacontanoic acid." +9903970,"5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. It is an organic heterotetracyclic compound, an organochlorine compound, a cyclic ether and a tertiary amino compound." +124079384,"Beta-D-galactosyl-(1<->1')-N-henicosanoyl-(4E,14Z)-sphingadienine is a galactosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a henicosanoic acid and a sphinga-4E,14Z-dienine." +612456,"2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile is a member of the class of chromenes that is 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene carrying additional amino, cyano and 3-cyclohexen-1-yl substituents at positions 2, 3 and 4 respectively. It is an enone, an enamine, an aliphatic nitrile, a cyclic ketone and a member of chromenes." +10800,"4,6-dinitro-o-cresol is a hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has a role as a dinitrophenol insecticide, a fungicide and a herbicide. It is a dinitrophenol acaricide, a nitrotoluene and a hydroxytoluene. It derives from an o-cresol and a 2,4-dinitrophenol." +68600,"Tropanyl 3,5-dimethylbenzoate is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It derives from a tropine." +12315315,"(S)-sarin is the (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an enantiomer of a (R)-sarin." +97479,P-methylhippuric acid is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite. +122198268,"9-oxo-ETE(1-) is an oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-oxo-ETE." +11644754,"3beta,12-dihydroxy-13-methyl-6,8,11,13-podocarpatetraene is a diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a secondary alcohol and a member of phenols. It derives from a hydride of a podocarpane." +3804259,O-phthalaldehydic acid is a 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively. It is a member of 2-benzofurans and a carbon oxoacid. +122164876,"10,11-dihydro-20,20-dihydroxyleukotriene B4 is a leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a secondary alcohol, an aldehyde hydrate, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4." +86290073,Gamma-glutamyltyramine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyltyramine It is a tautomer of a gamma-glutamyltyramine. +253602,"(-)-anisomycin is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has a role as an antiparasitic agent, a DNA synthesis inhibitor, a protein synthesis inhibitor, an antineoplastic agent, an antimicrobial agent, a bacterial metabolite and an anticoronaviral agent. It is a monohydroxypyrrolidine and an organonitrogen heterocyclic antibiotic." +854352,"(2S,3S)-beta-methylphenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer). It derives from a L-phenylalanine. It is a tautomer of a (2S,3S)-beta-methylphenylalanine zwitterion." +5282707,(2E)-hexenoic acid is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate. +24755552,"Methyl 3-(2-phenoxy-6-quinolyl)alaninate is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-phenoxyquinolin-6-yl group. It is a member of quinolines, an alpha-amino acid ester, a methyl ester, an aromatic ether and a primary amino compound." +15199918,N-acetylsphingosine 1-phosphate is a N-acylsphingosine 1-phosphate in which the N-acyl group is specified as acetyl. It derives from a N-acetylsphingosine. It is a conjugate acid of a N-acetylsphingosine 1-phosphate(2-). +14392758,"(4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate." +129626736,2-hydroxydodecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydodecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoyl-CoA(4-). +52937074,"Cycloinumakiol is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a cyclic ether and an organic heterotetracyclic compound." +16721018,"Schweinfurthin F is a stilbenoid isolated from Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as a metabolite. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid." +16925,"2,3-dimethylquinoxaline is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a methyl group at each of positions C-2 and C-3." +65148,2'-deoxynebularine is a purine 2'-deoxyribonucleoside in which a 2-deoxy-beta-D-ribofuranosyl residue is attached at position 9 of 9H-purine via a glycosidic linkage. It is a purine 2'-deoxyribonucleoside and a purines 2'-deoxy-D-ribonucleoside. +91574,"Zinc-65 atom is a zinc atom in which the nucleus contains 35 neutrons. It has a half-life of 244 days, decaying by emission of a positron (beta(+) decay), and is the most abundant and stable of the 25 known radioisotopes of zinc." +70678602,Fe-coproporphyrin III is a metalloporphyrin consisting of coproporphyrin III with a central iron atom. It has a role as a cofactor. It is a conjugate acid of a Fe-coproporphyrin III(4-). +10748,Herniarin is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome. +119058191,"N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine." +13625920,"1-(3,4-dimethoxyphenyl)ethane-1,2-diol is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is an aromatic ether, a primary alcohol, a secondary alcohol and an ethanediol." +18637352,(S)-3-hydroxyisobutyrate is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is a conjugate base of a (S)-3-hydroxyisobutyric acid. It is an enantiomer of a (R)-3-hydroxyisobutyrate. +25137883,"Subphthalocyanine is a cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of a subphthalocyaninate(2-)." +11205153,"Thiencarbazone-methyl is an N-sulfonylurea in which the sulfur atom is attached to a 4-(methoxycarbonyl)-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a herbicide used for the selective control of grasses and broadleaf weeds primarily in corn. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is a member of thiophenes, a methyl ester, a member of triazoles, a N-sulfonylurea and an ether. It derives from a thiencarbazone." +14540513,"3-(hydroxymethyl)-6-[4-(3-methylbut-2-enyloxy)benzyl]piperazine-2,5-dione is a piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a piperazinone, an aromatic ether, a primary alcohol and a cyclic ketone." +13712,"2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil." +9687,"Bucladesine is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP." +11966189,3-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid. It derives from a benzoyl-CoA and a 3-fluorobenzoic acid. +9878326,"Nor-toralactone is a naphtho-gamma-pyrone that is 1H-benzo[g]isochromen-1-one substituted by a methyl group at position 3 and hydroxy groups at positions 7, 9 and 10. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a lactone and a naphtho-alpha-pyrone." +91825661,Triplatin(4+) is a platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation. +91828260,(R)-prasugrel(1+) is an organic cation resulting from the protonation of the amino group of (R)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-prasugrel. It is an enantiomer of a (S)-prasugrel(1+). +439202,"L-canavanine is a non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic. It has a role as a phytogenic insecticide and a plant metabolite. It derives from a L-homoserine. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine zwitterion." +5283573,N-octodecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid. +76292,"2-amino-3-methyl-3,7-dihydro-6H-purin-6-one is a 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is a tautomer of a 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one and a 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one." +92421,"Trinexapac-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac." +56927873,"3,16-dihydroxyhexadecanoate is a hydroxy fatty acid anion that is the conjugate base of 3,16-dihydroxyhexadecanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3,16-dihydroxyhexadecanoic acid." +86289331,"Formononetin(1-) is a flavonoid oxoanion that is the conjugate base of formononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a formononetin." +5460839,Guanidinium chloride is an organic chloride salt and a one-carbon compound. It has a role as a protein denaturant. It contains a guanidinium. +5993,Chlordane is a cyclodiene organochlorine insecticide. It has a role as a GABA-gated chloride channel antagonist and a persistent organic pollutant. It derives from a hydride of an indene. +46173732,"UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-)." +122706245,D-alanyl-AMP zwitterion is a zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is an enantiomer of a L-alanyl-AMP zwitterion. It is a tautomer of a D-alanyl-AMP. +53262333,"(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." +5954,Tetraphene is an angular ortho-fused polycyclic arene consisting of four fused benzene rings. It is an ortho-fused polycyclic arene and a member of tetraphenes. +5460093,1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium is a pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen. +10074640,"Masitinib is a member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and an antirheumatic drug. It is a N-alkylpiperazine, a member of 1,3-thiazoles, a member of pyridines and a member of benzamides." +71668396,"(7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid is a trienoic fatty acid consisting of (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid having additional (7R)-hydroxy- and (5S,6S)-epoxy groups. It is an epoxy fatty acid, a hydroxy fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and an icosanoid. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate." +25245295,N-feruloylglycinate is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is a conjugate base of a N-feruloylglycine. +71816585,Alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-alpha-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside. +29096,Dihydromyrcenol is a monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a fragrance and a metabolite. It is a monoterpenoid and a tertiary alcohol. +6419714,3-isopropylmalate(2-) is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. It derives from a succinate(2-). It is a conjugate base of a 3-isopropylmalic acid. +443323,"3alpha,12alpha-dihydroxy-5beta-chol-6-en-24-oic acid is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It derives from a deoxycholic acid." +60558,"Tandospirone citrate is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+)." +146672859,"Beta-D-ManpA4Ac-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-FucpNAcO[CH2]3NH2 is a linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is a trisaccharide derivative and a glycoside." +102571898,"Erythromycin-[N-methyl-(14)C] is a (14)C-modified compound that is erythromycin A in which one of the methyl groups of the dimethylnitrilo group has a (14)C label. It is used in a breath test to detect liver cytochrome P450 enzyme (CYP3A4) activity in humans. It has a role as a probe. It is an erythromycin, a cyclic ketone and a (14)C-modified compound." +6452860,Beta-D-galactosyl-N-(tetracosanoyl)sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is tetracosananoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. +25164072,"ATTO 565 meta-isomer(1+) is the meta-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, a xanthene dye and an organic heteropentacyclic compound." +526912,2-(pentyloxy)ethyl acetate is an acetate ester that is ethyl acetate substituted by a pentyloxy group at position 2. It has a role as a metabolite. It is an acetate ester and an ether. +71627209,"1,2-dioleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phosphate. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) and a dioleoylphosphatidate(2-). It is a conjugate base of a 1,2-dioleoyl-sn-glycerol-3-phosphate." +250388,"5-hydroxyisouric acid is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It derives from a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-hydroxyisouric acid anion." +5472,"Ticlopidine is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes." +12243705,2-methylnicotinamide is a pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has a role as a metabolite. It derives from a nicotinamide. +71668280,"5'-d[CCCGTCCATAATCACTCG]-3' is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G. (PDB entry: 3VW3)." +132274118,"(1S,3R)-dihydroxy-(20S)-[(5'S)-(2""-hydroxy-2""-propyl)-(2'S)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins." +9548820,Isochromenylium is an organic cation that is isochromene with a protonated oxygen. It is a mancude organic heterobicyclic parent and an organic cation. It derives from a hydride of a 3H-isochromene and a 1H-isochromene. +3033889,"Ranitidine-S-oxide is a sulfoxide derivative of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a tertiary amino compound, a C-nitro compound and a sulfoxide." +445420,"Latrunculin A is a bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has a role as a toxin, a metabolite and an actin polymerisation inhibitor. It is a cyclic hemiketal, an oxabicycloalkane, a thiazolidinone and a macrolide." +54680871,4-hydroxy-2-quinolone is a heteroaryl hydroxy compound that is 2-quinolone substituted at position 4 by a hydroxy group. It is a quinolone and a heteroaryl hydroxy compound. +13918473,"Isosecotanapartholide is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a sesquiterpene lactone, a methyl ketone, a secondary alcohol and an enone." +11222,"18-hydroxycorticosterone is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a human metabolite and a mouse metabolite. It is a 18-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone." +91825693,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino nonasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a branched alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit. It is an amino nonasaccharide and a glucosamine oligosaccharide." +11798592,"Maytenfolone A is a hexacyclic triterpenoid that is a lactone of friedelin. Isolated from Celastrus hindsii, it exhibits anti-HIV and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HIV agent. It is a cyclic terpene ketone, a terpene lactone, a hexacyclic triterpenoid, a secondary alcohol and a bridged compound. It derives from a friedelin." +213053,"Cimicoxib is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfonamide, a member of imidazoles, an organochlorine compound, an organofluorine compound and an aromatic ether." +9918693,"(20S)-ginsenoside Rg3 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent, a plant metabolite and an angiogenesis modulating agent. It is a ginsenoside, a tetracyclic triterpenoid and a glycoside. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane." +24779491,2-stearoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has a role as a human metabolite. It derives from an octadecanoic acid. +91828198,"Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo is an amino nonasaccharide consisting of nine N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->2), (1->2), (1->3), (1->2), (1->2), (1->2) and (1->2)." +121942,Beta-D-Gal-(1->4)-beta-D-Glc-OMe is a methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-lactose. +129626753,"Dermatan 4',6'-disulfate anion is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in dermatan 4',6'-disulfate; major species at pH 7.3. It derives from a dermatan sulfate polyanion and a dermatan 6'-sulfate anion." +119434,"Tritium atom is the radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third). It contains a triton." +6211,"Barbituric acid is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-)." +6540466,Carumonam is an N-sulfonated monobactam antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a carumonam(1-). +62572,Ethyl 3-hydroxybutyrate is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It derives from a 3-hydroxybutyric acid. +122391345,"(7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid." +11730903,"Tanariflavanone A is a hydroxyflavanone with a pyranochromane skeleton that is 3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, hydroxy groups at positions 3 and 5 and a phenyl group at position 8 which in turn is substituted by a geranyl group at position 2 and hydroxy groups at positions 3 and 4. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a hydroxyflavanone, a pyranochromane and an extended flavonoid." +25200940,7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-) is a lipid IVA oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA. +136273292,"5'-CTGC-3' is a single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC." +132282133,Oscr#15-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#15. It derives from an oscr#15. It is a conjugate acid of an oscr#15-CoA(4-). +72193689,"5'-IAAAGCm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of inosine, three adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus." +23666830,Thiosultap monosodium is a organic sodium salt that is the monosodium salt of thiosultap. It has a role as an insecticide. It contains a thiosultap(1-). +8255,2-methylprop-1-ene is an alkene that is prop-1-ene substituted by a methyl group at position 2. It is an alkene and a gas molecular entity. +44558870,Neamine sulfate is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It contains a neamine. +135874849,"7,8-dihydromonapterin is a dihydropterin that is monapterin dihydrogenated at positions 7 and 8. It is a dihydropterin and a member of neopterins." +71627151,"Fellutamide D is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide." +20843365,Butylglucosinolate is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is a conjugate base of a butylglucosinolic acid. +129626750,"Pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organic sulfur anion, an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide." +5271566,"Diethyl maleate is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10℃) with boiling point 220℃ at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has a role as a glutathione depleting agent. It is a maleate ester and an ethyl ester. It derives from an ethanol." +44229199,"FMN(3-) is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3. It has a role as a coenzyme, a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMN." +3718,"Indoprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a monocarboxylic acid, a member of isoindoles and a gamma-lactam. It derives from a propionic acid." +222140,Iridodial is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is a dialdehyde and an iridoid monoterpenoid. +25163938,"Notoamide C is a notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has a role as an antifouling biocide, an Aspergillus metabolite and a mycotoxin. It is a dipeptide, an indole alkaloid, a pyrrolopyrazine, a notoamide and an organic heterotricyclic compound." +126843443,N-oleoyl-L-isoleucinate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-isoleucine(1-). It is a conjugate base of a N-oleoyl-L-isoleucine. +71627167,"(10Z,13Z,16Z)-docosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z)-docosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoyl-CoA(4-)." +6450418,Tris maleate is a maleate salt resulting from the reaction of tris and maleic acid in the molar ratio tris:maleic acid = 2:1. It has a role as a buffer. It contains a member of Htris. +21013,"2,3,4,5-tetrachlorophenol is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 5. It has a role as a xenobiotic metabolite." +9855340,Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0) is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-). +24003426,3beta-hydroxy-5alpha-cholestan-15-one is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position. It is a 15-oxo steroid and a 3beta-hydroxy steroid. +25164070,"ATTO 565 para-isomer(1+) is the para-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation." +114810,"Monobromobimane is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole." +5204641,"3-methyl-2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion, an oxo fatty acid anion and a branched-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 3-methyl-2-oxobutanoic acid." +72193663,Luteolin 5-O-glucuronide is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone. +151731,Hexadecanoylcholine is an acylcholine obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of choline. It derives from a hexadecanoic acid. +7469,"4'-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite." +21589677,Alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage. It has a role as an epitope. +71497989,"Delta(12)-prostaglandin J3 is a member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has a role as an antineoplastic agent and a human xenobiotic metabolite. It is a prostaglandins J and a homoallylic alcohol. It derives from a prostaglandin J3. It is a conjugate acid of a Delta(12)-prostaglandin J3(1-)." +53262728,"Paraminabeolide A is a withanolide that is 22,26-epoxyergosta-1,4,24-triene-18-al substituted by oxo groups at positions 3 and 26. Isolated from a Formosan soft coral, Paraminabea acronocephala, it exhibits cytotoxic activity. It has a role as a coral metabolite, an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an ergostanoid, a withanolide, a delta-lactone, a 3-oxo-Delta(1),Delta(4)-steroid and a steroid aldehyde." +45266789,Alpha-D-Ko-(2->4)-alpha-D-Kdo is a disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; it forms part of the core structure of bacterial lipopolysaccharides. +91857824,"Beta-D-GlcNAc-(1->3)-alpha-D-GlcN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[beta-D-GalAN-(1->7)-alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present." +145944442,(-)-voacangine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of a (-)-voacangine. +94140,"Stearoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an octadecanoic acid. It is a conjugate acid of a stearoyl-CoA(4-)." +102571755,L-glutamylglycyl-L-arginine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide. +449178,Glutamine hydroxamate is a hydroxamic acid that is L-glutamine hydroxylated at N-5. It is a glutamic acid derivative and a hydroxamic acid. It derives from a L-glutamic acid. It is a tautomer of a glutamine hydroxamate zwitterion. +5459975,5-amino-2-oxopentanoate is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-amino-2-oxopentanoic acid. +3036175,"4-(ethoxymethylene)-2-(2-furyl)oxazol-5-one is a 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a gamma-lactone and a member of 1,3-oxazoles." +146014747,"N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a pentasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a pentasaccharide derivative." +72193659,"2''-O-beta-D-glucosylisoscoparin is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoscoparin." +11814278,"Euphorbia diterpenoid 1 is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol." +7690,"4-methoxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has a role as a plant metabolite, a plant growth retardant and an Aspergillus metabolite. It is a monocarboxylic acid and a monomethoxybenzene." +17723,"D-arabinono-1,4-lactone is an arabinono-1,4-lactone. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-arabinonic acid. It is an enantiomer of a L-arabinono-1,4-lactone." +71768149,2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-linoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:2. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine. +149048,"3,4,5,6-tetrahydrohippuric acid is an N-acylglycine in which the acyl group is specifed as cyclohex-1-en-1-ylcarbonyl. It has a role as a metabolite." +5280881,Prostaglandin B2 is a prostaglandins B. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B2(1-). +25181116,"Dorsilurin G is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3', prenyl groups at positions 6 and 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol and a tetrahydroxyflavone." +6932,2-tert-butyl-4-hydroxyanisole is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group. It is a member of phenols and an aromatic ether. +3341,"Fenoldopam is a benzazepine. It has a role as a dopaminergic antagonist, a vasodilator agent, an alpha-adrenergic agonist, a dopamine agonist and an antihypertensive agent." +4447,"[N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid is a trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has a role as an epitope and a sweetening agent. It is a glycine derivative and a member of guanidines." +53436705,"2,6-dimethylheptanoate is a methyl-branched fatty acid anion that is the conjugate base of 2,6-dimethylheptanoic acid, arising from the deprotonation of the carboxy group. It is a methyl-branched fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2,6-dimethylheptanoic acid." +443454,"Gibberellin A24 is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-)." +45480621,"2,6-di-O-(alpha-D-mannosyl)-1-O-(1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol is a phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope." +23615443,Alpha-D-ribose 1-phosphate(2-) is dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-ribose 1-phosphate. +92136123,"DTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose." +1549091,"Cis-sinapic acid is a 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid in which the double bond has cis-configuration. It has been isolated from the shoots of alfalfa. It has a role as a plant metabolite." +20835957,"Lucifer yellow dye is an organic lithium salt. It has a role as a fluorochrome. It contains a lucifer yellow anion. It derives from a 4-amino-1,8-naphthalimide." +107948,"1,9-dideoxyforskolin is a labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has a role as a plant metabolite. It is a labdane diterpenoid, an acetate ester and an organic heterotricyclic compound. It derives from a forskolin." +122283,Butyryl-CoA is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a butyric acid. It is a conjugate acid of a butyryl-CoA(4-). +131906,"4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide is a benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as an anxiolytic drug and a serotonergic agonist. It is a N-arylpiperazine, a N-alkylpiperazine, a methoxynaphthalene, a member of benzamides and an organofluorine compound. It is a conjugate base of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+)." +49835951,8-oxo-dADP is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a dADP. It is a conjugate acid of an 8-oxo-dADP(3-). It is a tautomer of an 8-hydroxy-dADP. +71768112,"Alpha-D-GalNAc-(1->2)-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is a branched amino pentasaccharide consisting of an N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-mannosyl-(1->4)-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid tetrasaccharide chain, to the alpha-D-mannosyl residue of which is also linked beta(1->2) a D-glucosyl residue. Epitope of Francisella tularensis. It has a role as an epitope." +193872,N-(2-methylbutanoyl)glycine is a N-acylglycine that is glycine substituted by a 2-methylbutanoyl group at the N atom. It has a role as a human metabolite. It derives from a 2-methylbutyric acid. +17935379,Imidazol-2-ylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. +91935900,"Somatostatin-28 is a heterodetic cyclic peptide consisting of somatostatin in which the amino terminus has been acylated by the fourteen membered peptide Ser-Ala-Asn-Ser-Asn-Pro-Ala-Met-Ala-Pro-Arg-Glu-Arg-Lys. It has a role as a fungal metabolite, a rat metabolite and a mouse metabolite. It is a heterodetic cyclic peptide and a peptide hormone. It derives from a somatostatin." +9869929,"Avanafil is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, an aromatic amide, an organochlorine compound, a member of prolinols and a monocarboxylic acid amide." +998,"Phenylacetaldehyde is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes." +70697863,"Gummiferaoside A is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, an enoate ester and a triterpenoid saponin. It derives from a hydride of an oleanane." +72715839,"(2E)-tetradecenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-tetradecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-tetradecenedioyl-CoA." +11678667,"Kaempferol 7-O-(2-E-p-coumaroyl-alpha-L-rhamnopyranoside) is a glycosyloxyflavone that consists of kaempferol attached to a 2-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid." +54734239,"(2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid. It is a conjugate base of a (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid." +70678613,Beta-D-Galp3S-(1->4)-beta-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate. +91857077,Alpha-L-Fucp-(1->2)-D-Man-OH is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol. +6992096,D-glutamine zwitterion is zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a D-glutamine. +96539,Gardenin B is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a tangeretin. +147525,"Tazarotenic acid is a thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has a role as a keratolytic drug and a teratogenic agent. It is a monocarboxylic acid, a thiochromane, a retinoid and a member of pyridines." +6992507,"Gamma-Glu-Gly(1-) is a peptide anion that is the conjugate base of gamma-Glu-Gly, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Gly." +52921673,"Trans,trans-deca-2,4-dienoyl-CoA(4-) is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-deca-2,4-dienoyl-CoA." +167350,2'-deoxyadenosine 3'-monophosphate is a 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is a 2'-deoxyadenosine phosphate and a purine 2'-deoxyribonucleoside 3'-monophosphate. +5265,"Spiperone is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an organofluorine compound, an azaspiro compound, a member of piperidines, a tertiary amino compound and an aromatic ketone." +71581217,N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +72193658,"Quercetin 7-O-beta-L-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-L-rhamnoside, a quercetin O-glycoside and a member of flavonols. It derives from a beta-L-rhamnopyranose." +134160291,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue." +11787194,"Caseargrewiin B is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a cinnamate ester and a butyrate ester." +70680273,N'-monoacetylchitobiose-6'-phosphate is a disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. It is an amino disaccharide and a disaccharide phosphate. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a N'-monoacetylchitobiose-6'-phosphate(1-). +135526603,"2,6-dihydroxynicotinic acid is a member of pyridines. It derives from a nicotinic acid. It is a conjugate acid of a 2,6-dihydroxynicotinate." +21468608,"2-methyloctadecanoate is a 2-methyl fatty acid anion that is the conjugate base of 2-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 19:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methyloctadecanoic acid." +461,O-palmitoylcarnitine is an O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanoic acid. +6915744,"Roxithromycin is semisynthetic derivative of erythromycin A. It has a role as an antibacterial drug. It is an erythromycin derivative, a macrolide and a semisynthetic derivative. It derives from an erythromycin A." +90659883,"(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated-trans-3-enoyl-CoA(4-). It is a conjugate base of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA." +25244480,"27-O-demethylrifamycin SV is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-)." +440707,"11-deoxycortisol is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a glucocorticoid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a deoxycortisol." +132472314,"13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid is a docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate." +23615473,"D-ribulose 1,5-bisphosphate(4-) is tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribulose 1,5-bisphosphate." +1066,"Quinolinic acid is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate." +5280752,Luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid is a luteolin glucosiduronic acid that consists of luteolin substituted by a beta-D-glucopyranosyluronic acid-(1->2)-beta-D-glucopyranosiduronic acid group at position 7 and a beta-D-glucopyranosyluronic acid group at position 4' via glycosidic linkages. It is a dihydroxyflavone and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate. +9543795,"1-alpha-linolenoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from an alpha-linolenic acid and an all-cis-icosa-8,11,14-trienoic acid." +440568,"2-(1-hydroxyethyl)thiamine diphosphate is a thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety. It is a thiamine phosphate and a 1,3-thiazolium cation. It is a conjugate acid of a 2-(1-hydroxyethyl)thiamine diphosphate(2-)." +92449665,"Nerylneryl diphosphate is a polyprenol diphosphate having (Z,Z,Z)-geranylgeraniyl (nerylneryl) as the polyprenyl component. It derives from a (Z,Z,Z)-geranylgeraniol. It is a conjugate acid of a nerylneryl diphosphate(3-)." +56601656,"Dysolenticin C is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tetracyclic triterpenoid." +90659816,Beta-D-galactosyl-N-eicosanoylsphingosine is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid. +90659813,Beta-D-glucosyl-(1<->1')-N-hexacosanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid. +5280481,"Gibberellin A20 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A20(1-)." +2733503,"Carboxy-PTIO is a mmeber of the class of imidazolines and organic radical that is 4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl substituted at position 2 by a 4-carboxyphenyl group. It has a role as a radical scavenger and an apoptosis inhibitor. It is an organic radical, a benzoic acid and a member of imidazolines. It is a conjugate base of a carboxylato-PTIO." +7059434,O-phosphonatoethanaminium(1-) is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phosphoethanolamine. +54707516,Isopropyl 3-hydroxybut-2-enoate is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. It derives from a propan-2-ol and a 3-hydroxybut-2-enoic acid. +54672324,"Purpurquinone B is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (3,4,6-trihydroxy-2-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as an antiviral agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone." +441083,"N-isopropylammelide is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide." +5281267,"Cassaine is a tricyclic diterpenoid isolated from several plant species of the genus Erythrophleum. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antihypertensive agent, a poison and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a tertiary amino compound, an enoate ester and an organic hydroxy compound. It derives from a hydride of a podocarpane." +440571,5-hydroxyimidazole-4-acetic acid is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by a carboxymethyl group. It is a conjugate acid of a 5-hydroxyimidazole-4-acetate. +5351156,Cryptocyanin is a member of quinolines and an organic iodide salt. It has a role as a fluorochrome. It contains a cryptocyanin cation. +86290029,"5alpha-androstane-3alpha-glcosyl-17beta-diol is a steroid saponin that is 5alpha-androstane-3alpha,17beta-diol attached to a alpha-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, an androstanoid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 5alpha-androstane-3alpha,17beta-diol." +439498,"L-cysteinylglycine is a dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a tautomer of a L-cysteinylglycine zwitterion." +51405079,"5-oxo-ETE(1-) is a long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 5-oxo-ETE." +11239215,"Malvidin 3-O-{6-O-[(E)-caffeoyl]-beta-D-glucoside} is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(E-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a monosaccharide derivative and a polyphenol. It derives from a malvidin and a trans-caffeic acid." +10123543,Tetrasulfocyanine is an organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(3-). +72551575,"19-HEPE is a HEPE obtained by hydroxylation at position 19 of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 19-HEPE(1-)." +10766159,"3alpha-hydroxyolean-11,13(18)-dien-28-oic acid is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +107786,2-aminopropiophenone is propiophenone substituted at the beta-carbon by an amino group. It is a primary amino compound and an aromatic ketone. It derives from a propiophenone. +99647615,"(S,S)-bis-(3-oleoylglycero)-1-phosphate is a 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-)." +602779,"Methyl 4-acetoxy-3-methoxybenzoate is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a benzoate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a methyl vanillate." +146672862,Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc is a branched amino hexasaccharide consisting of a D-glucose residue which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). +11317883,Ryanodine is an insecticide alkaloid isolated from South American plant Ryania speciosa. It has a role as a ryanodine receptor modulator and a phytogenic insecticide. It is an alkaloid and a cyclic hemiketal. +121596211,Cys-Gly disulfide dizwitterion is a peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is a tautomer of a Cys-Gly disulfide. +4909,"Primidone is a pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a phenyl group at position 5. It is used as an anticonvulsant for treatment of various types of seizures. It has a role as an environmental contaminant, a xenobiotic and an anticonvulsant." +7074739,"Cyclo(L-Leu-L-Pro) is a homodetic cyclic peptide composed from leucyl and prolyl residues. It has a role as a marine metabolite and a bacterial metabolite. It is a dipeptide, a homodetic cyclic peptide and a pyrrolopyrazine." +10507011,"Perfluorooctane sulfonamidoacetic acid is a monocarboxylic acid that is (sulfoamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a sulfonamide and a monocarboxylic acid. It derives from a perfluorooctane-1-sulfonic acid and a perfluorooctanesulfonamide." +70678581,Cobalt-sirohydrochlorin(8-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a cobalt-sirohydrochlorin. +69103,"2,3,5-trichlorobenzene-1,4-diol is a member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of a 2,3,6-trichloro-4-hydroxyphenolate." +4014883,P-azobenzenesulfonate is a benzenesulfonate that is the conjugate base of p-azobenzenesulfonic acid. It is a conjugate base of a p-azobenzenesulfonic acid. +51041529,"Comazaphilone A is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether." +196569,Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GM1. It has a role as an epitope. +70678896,"Fidaxomicin is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, an antibacterial drug and a bacterial metabolite. It is a macrolide antibiotic, a glycoside, an organochlorine compound, a carboxylic ester and a member of phenols." +22094277,4-isocyanato-4'-methyldiphenylmethane is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other. +47898,"Flutolanil is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether, a member of (trifluoromethyl)benzenes and a benzanilide fungicide." +86289344,"Bergaptol(1-) is a phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a bergaptol." +136226467,"(3S)-3-hydroxy-L-enduracididine is a non-proteinogenic L-alpha-amino acid that is L-serine substituted at position 3 by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a L-histidine derivative. It is a conjugate base of a (3S)-3-hydroxy-L-enduracididine(1+)." +493591,"Maltitol is an alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute. It has a role as a metabolite, a laxative and a sweetening agent. It derives from an alpha-D-glucose and a D-glucitol." +73337,(S)-magnoflorine is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-corytuberine. +53239781,"UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-)." +91849926,"Beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joine in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Galp." +51418995,"(4R)-4-hydroxypentanoic acid is an (omega-1)-hydroxy fatty acid that is valeric acid in which the 4-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a short-chain fatty acid and a 4-hydroxy monocarboxylic acid. It derives from a valeric acid." +273362,2-(benzoylamino)-3-phenylpropanoic acid is a member of the class of benzamides that is 3-phenylpropanoic acid in which one of the hydrogens at position 2 has been replaced by a benzoylamino group. It is a N-acyl-amino acid and a member of benzamides. +47319,"Atracurium is a diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium ion and a diester." +53239745,"Gly-Chg-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +53356713,Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal-OH is a glycosyl alditol consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position. It derives from a galactitol. +76965528,(R)-isoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-isoconazole and nitric acid. It contains a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole nitrate. +13538,"3-cyanoalanine is an alanine derivative obtained by replacement of one of the methyl hydrogens in alanine with a cyano group It is an alanine derivative, an aliphatic nitrile and a non-proteinogenic alpha-amino acid." +38355088,"Bruceolline F is an indole alkaloid that is 1H-indole substituted by a (2S)-2,3-dihydroxy-3-methylbutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a tertiary alcohol and a secondary alcohol." +7015683,Gamma-Glu-Val is a glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Val(1-). +6287,"L-valine is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion." +70698279,"4-hydroxy-5-propionyl-1,3-di-O-methylpyrogallol is an aromatic ketone that is propan-1-one substituted by a 2,4-dihydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of resorcinols and an aromatic ketone." +118987335,"1,2-di-[(11Z)-octadecenoyl]glycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 36:2. It derives from a cis-vaccenic acid." +4229702,Phenylacetylglycine(1-) is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a phenylacetylglycine. +135450597,3'-MANT-GDP is a purine ribonucleoside 5'-diphosphate that is GDP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a GDP and a N-methylanthranilic acid. +232,"Arginine is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate." +5036900,"Alpha-aminoorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional amino and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a plant metabolite, a food colouring and a histological dye. It is a phenoxazine, a member of resorcinols, an aromatic amine and a cyclic ketone." +443201,1-deoxy-D-xylulose 5-phosphate is the 5-phospho derivative of 1-deoxy-D-xylulose. It has a role as an Escherichia coli metabolite. It derives from a D-xylulose. It is a conjugate acid of a 1-deoxy-D-xylulose 5-phosphate(2-). +70680313,"Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc is an amino oligosaccharide (dodecasaccharide) consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), and to the reducing-end N-acetyl-D-glucosamine residue of which is also linked (1->6) an alpha-L-fucosyl residue. It is an amino oligosaccharide and a glucosamine oligosaccharide." +4589477,"O(4)-phosphotyrosine is a non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is an O-phosphoamino acid, a tyrosine derivative, a non-proteinogenic alpha-amino acid and an aromatic amino acid. It is a conjugate acid of an O(4)-phosphonatotyrosine(2-)." +7083,"Tolonium chloride is an organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion. It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques. It has a role as a fluorochrome, a histological dye and a diagnostic agent. It contains a tolonium." +213144,O-butanoyl-L-carnitine is an optically active form of O-butanoylcarnitine having L-configuration. It has a role as a metabolite. It is an O-butanoylcarnitine and a saturated fatty acyl-L-carnitine. +441401,"Linezolid is an organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex. It has a role as an antibacterial drug and a protein synthesis inhibitor. It is an oxazolidinone, a member of morpholines, an organofluorine compound and a member of acetamides." +10259406,Thioetheramide PC is a member of the class of 1-thio-sn-glycero-3-phosphocholines that is (2S)-2-amino-3-sulfanylpropyl 2-(trimethylazaniumyl)ethyl phosphate in which the amino group is subsituted by a palmitoyl group and the thiol is substituted by a palmityl group. It is a reversible inhibitor of secretory phospholipase A2. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor. +233451,"17beta-hydroxy-5alpha-androstane acetate is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane." +24892727,"Deoxylimonoic acid is a limonoid, a lactone, a monocarboxylic acid, an organic heterobicyclic compound and a member of furans. It has a role as a metabolite. It derives from a limonin. It is a conjugate acid of a deoxylimonoate." +439559,"6-O-alpha-D-glucopyranosyl-D-fructofuranose is a glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane. It has a role as a sweetening agent, an animal metabolite and a plant metabolite." +70699024,"N-(tricosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine is a ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. It derives from a tricosanoic acid." +10364,"Carvacrol is a phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has a role as a volatile oil component, a flavouring agent, an antimicrobial agent, an agrochemical and a TRPA1 channel agonist. It is a member of phenols, a p-menthane monoterpenoid and a botanical anti-fungal agent. It derives from a hydride of a p-cymene." +5460793,D-threoninate is the D-enantiomer of threoninate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-threonine. It is an enantiomer of a L-threoninate. +12417,"2,2-dimethylpropanal is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde." +135398668,"Pyrroloquinoline quinol is a pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-)." +94504,"(-)-bursehernin is a butan-4-olide that is (-)-pluviatolide in which the phenolic hydroxy group has been converted to the corresponding methyl ether. It has a role as a plant metabolite. It is an aromatic ether, a member of benzodioxoles, a butan-4-olide and a lignan. It derives from a (-)-pluviatolide." +91861230,Beta-D-Glcp-(1->4)-D-Galp is a glycosylgalactose consisting of beta-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-galactose. +5353738,"Macluraxanthone C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 6, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols." +7060140,5-nitroanthranilate is an anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid. It is a conjugate base of a 5-nitroanthranilic acid. +10022393,"(7R)-7-hydroxylariciresinol is a lignan that consists of a tetrahudrofuran substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxymethyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols." +3024830,"1,2-hexacosanediol is a glycol that is hexacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hexacosane." +53359461,"Hydrangeic acid 4'-O-beta-D-glucopyranoside is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a monosaccharide derivative and a beta-D-glucoside." +118796868,"Asp-Gly-Glu is a tripeptide composed of L-aspartic acid, glycine, and L-glutamic acid units joined in sequence. It is a conjugate acid of an Asp-Gly-Glu(3-)." +124202346,N-acetyl-L-methionyl-L-threonine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-threonine. It is an acetamide and a dipeptide. +146170777,"Beta-casochemotide-1(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is a conjugate base of a beta-casochemotide-1." +68107,(S)-nicotine N(1')-oxide is a nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. It derives from a (S)-nicotine. +9231,"Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent." +9839500,"(Z)-3-(4-iodophenyl)-2-mercaptoacrylic acid is an organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). It has a role as a calpain inhibitor and an apoptosis inhibitor. It is an organoiodine compound, a member of cinnamic acids and a thioenol. It derives from a trans-cinnamic acid." +53477950,"1-myristoyl-2-palmitoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol with myristoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a palmitoleic acid." +12054545,Ethyl (11Z)-icosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid with the hydroxy group of ethanol. It derives from an (11Z)-icos-11-enoic acid. +71668260,"1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic." +91825736,"3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA." +9941444,"Pasireotide is a six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has a role as an antineoplastic agent. It is a homodetic cyclic peptide and a peptide hormone. It is a conjugate base of a pasireotide(2+)." +188323,Cirsimaritin is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone. +161337,2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It derives from an adenosine. +9549325,7-methyl-3-oxooct-6-enoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has a role as a mouse metabolite. It derives from a 7-methyl-3-oxooctanoic acid. It is a conjugate acid of a 7-methyl-3-oxooct-6-enoyl-CoA(4-). +6932338,Glutaconate(2-) is a pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has a role as a human metabolite. It is a conjugate base of a glutaconate(1-). +3651721,Histidinium(1+) is an alpha-amino-acid cation. It is a conjugate base of a histidinium(2+). It is a conjugate acid of a histidine. +445995,Geranyl diphosphate is the diphosphate of the polyprenol compound geraniol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl diphosphate(3-). +52952638,"Lehualide H is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a thioester." +122857,Germanicol is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane. +5460788,D-serinate is the D-enantiomer of serinate. It is a conjugate base of a D-serine. It is an enantiomer of a L-serinate. +1024,"Pyrroloquinoline quinone is a pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has a role as a water-soluble vitamin and a cofactor. It is a member of orthoquinones, a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinone(3-)." +9444,"5-azacytidine is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-ribose." +6795,"Diquat is the organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. It has a role as a herbicide and a defoliant. It derives from a hydride of a 2,2'-bipyridine." +101600097,"Prostaglandin G3 is a member of the class of prostaglandins G that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroperoxy substituent at the 15S-position. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G3(1-)." +45479490,2-phosphinomethylmalate(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino group of phosphinomethylmalic acid. It is a conjugate base of a 2-phosphinomethylmalic acid. +145326,Sodium metaborate is an inorganic sodium salt having metaborate as the counterion. It is an inorganic sodium salt and a member of borate salts. +5316733,"Dihydrooroxylin A is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone and a monomethoxyflavanone." +16755645,L-ornithinate is an L-alpha-amino acid anion that is the conjugate base of L-ornithine. It has a role as a human metabolite. It is an ornithinate and a L-alpha-amino acid anion. It is a conjugate base of a L-ornithine. +440272,"2-acetamido-2-deoxy-D-glucopyranose 1-phosphate is a N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite." +10343868,"Lucialdehyde B is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HSV agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a 3-oxo-5alpha-steroid, a 7-oxo steroid and a steroid aldehyde. It derives from a hydride of a lanostane." +12072,"Dihydrocarveol is a p-menthane monoterpenoid that is the dihydro derivative of carveol. It has a role as an acaricide, a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a secondary alcohol. It derives from a carveol." +118797940,"Tarocin A1 is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, an oxazolidinone and a member of isoquinolines. It derives from an oxazolidin-2-one." +70697874,"3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an acetate ester, a benzoate ester, a cholestanoid, a steroid saponin and a 17-hydroxy steroid. It derives from a 3,4-dimethoxybenzoic acid." +9548782,Orthotellurate(3-) is an orthotellurate ion. It is a conjugate base of an orthotellurate(2-). It is a conjugate acid of an orthotellurate(4-). +40462364,(R)-benproperine(1+) is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of a (R)-benproperine. It is an enantiomer of a (S)-benproperine(1+). +46926298,"(2E,6E)-farnesyl monophosphate(2-) is an organophosphate oxoanion that is the dianion obtained by removal of the two protons from the monophosphate group of (2E,6E)-farnesyl monophosphate. Major species at pH 7.3. It is a conjugate base of a (2E,6E)-farnesyl monophosphate." +52921605,Beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc is a galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions. It is an amino pentasaccharide and a galactosamine oligosaccharide. +45266814,"(4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]octane is a spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-methylidenecyclohexane It is an epoxide and a spiro compound. It derives from a hydride of a p-menthane." +20804,Guinee green B(1+) is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of a Guinee green B(1-). +9793992,(S)-2-amino-6-boronohexanoic acid is l-Norleucine substituted at C-6 with a borono group. It is an organoboron compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-norleucine. It is a conjugate acid of a (S)-2-amino-6-boronohexanoate. +86289436,Aclacinomycin T zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin T. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent and an antineoplastic agent. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T. +119058216,Ethylenediaminetriacetate(2-) is a tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is a conjugate base of an ethylenediaminetriacetic acid. +71627185,"N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has a role as a neoglycolipid probe. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine." +49850262,"Tubastatin A is a pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a p-[N-(hydroxy)aminocarbonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a pyridoindole, a hydroxamic acid and a tertiary amino compound." +2724075,Fast red B is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has a role as a histological dye. It contains a 2-methoxy-4-nitrobenzenediazonium. +52922434,1-[(9Z)-hexadecenoyl]-2-[(9Z)-tetradecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (9Z)-tetradecenoyl respectively. It derives from a palmitoleic acid and a myristoleic acid. +442864,Lythramine is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It derives from a lythranidine. +16490,"Flumethasone is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane." +40692,"(-)-(11S,2'R)-erythro-mefloquine is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (+)-(11R,2'S)-erythro-mefloquine." +46931126,[3)alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-alpha-L-Rhap(1->]4 is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has a role as a hapten. +83170,N(alpha)-t-butoxycarbonyl-L-leucine is a L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative. +7019936,"N-[(2S)-2-aminobutanoyl]glycine is a dipeptide resulting from the formal condensation of the carboxy group of L-alpha-aminobutyric acid [(2S)-2-aminobutanoic acid] with the amino group of glycine. It is a dipeptide, a glycine derivative, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-alpha-aminobutyric acid. It is a tautomer of a N-[(2S)-2-ammoniobutanoyl]glycinate." +7019106,O(4')-sulfo-L-tyrosinate(1-) is an L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3. It has a role as a human metabolite. It is a conjugate base of an O(4')-sulfo-L-tyrosine. +86289675,"Beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-Darabinosyl-(1->5)-alpha-D-arabinoside--copovidone glycoconjugate is a copolymer of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-Darabinofuranosyl-(1->5)-alpha-D-arabinofuranoside and copovidone and comprised of N-(2-{[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl]oxy}octyl)-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide, vinyl alcohol and N-vinyl-2-pyrrolidone units. It contains a N-octyl-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide-functionalised copovidone group. It derives from a copovidone macromolecule and a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf." +13560750,"(S)-ranolazine is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (R)-ranolazine." +9916590,"Isovitexin 2''-O-beta-D-glucoside is a disaccharide derivative that is the 2""-O-beta-D-glucosyl derivative of isovitexin. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin. It is a conjugate acid of an isovitexin 2''-O-beta-D-glucoside(1-)." +25244550,N(2)-succinyl-L-ornithinate(1-) is a dicarboxylic acid monoanion that is the conjugate base of N(2)-succinyl-L-ornithine. It is a dicarboxylic acid monoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N(2)-succinyl-L-ornithine. +24794350,D-glyceraldehyde 3-phosphate(2-) is dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-glyceraldehyde 3-phosphate. +36433,"Bikaverin is a organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. It has a role as a fungal metabolite, an antifungal agent and an antibacterial agent. It is an organic heterotetracyclic compound, a polyphenol, an aromatic ether, a cyclic ether and a cyclic ketone." +53478086,"1-oleoyl-2-myristoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and myristoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid." +11953812,Renilla luciferyl sulfate is a heterocyclyl sulfate. It derives from a Renilla luciferin. It is a conjugate acid of a Renilla luciferyl sulfate(1-). +86289453,"12(S)-HPE(5,8,10)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(5,8,10)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a hydroperoxyicosatrienoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from a (5Z,8Z,11Z)-icosatrienoate. It is a conjugate base of a 12(S)-HPE(5,8,10)TrE." +71816584,Alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside. +3000715,"Thiopental is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It derives from a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-)." +14925,Tricarballylic acid is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate. +21155368,"3,5-diiodotyrosyl-3,5-diiodotyrosine is a dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine. It is a dipeptide and an organoiodine compound. It derives from a tyrosine." +5260155,Cysteine zwitterion is an amino acid zwitterion. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine. +9833232,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid. +23657851,5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole is a 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring. It has a role as an Escherichia coli metabolite. It derives from a carbamic acid. It is a conjugate acid of a 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-). +11339719,"Fumiquinazoline C is a fumiquinazoline obtained by oxidative spirocyclisation of fumiquinazoline A. It is a fumiquinazoline, an imidazoindole, an oxaspiro compound, an azaspiro compound and an organic heteroheptacyclic compound." +24796775,(3Z)-dec-3-en-1-ylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z)-dec-3-en-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z)-dec-3-en-1-ylsulfamate. +24906330,"Trans-2-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a trans-octadec-2-enoic acid. It is a conjugate acid of a trans-2-octadecenoyl-CoA(4-)." +448978,"(R)-diclofop is a 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. It has a role as a phenoxy herbicide. It is an enantiomer of a (S)-diclofop." +71306371,"(dT)10 is an oligonucleotide comprising ten deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue." +443103,"Estriol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has a role as an epitope and an estrogen. It is a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid and a steroid glucosiduronic acid. It derives from an estriol. It is a conjugate acid of an estriol 3-O-(beta-D-glucuronide)(1-). It derives from a hydride of an estrane." +5459993,3-hydroxy-3-methylglutarate(2-) is a dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It derives from a glutarate(2-). It is a conjugate base of a 3-hydroxy-3-methylglutarate(1-). +25811,N-nitrososarcosine is a nitrosamine that is sarcosine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It has a role as a carcinogenic agent. It is a non-proteinogenic amino acid derivative and a nitrosamine. It derives from a sarcosine. +90658497,(E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. +440092,"L-5-carboxymethylhydantoin is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. It derives from a hydantoin. It is a conjugate acid of a L-5-carboxylatomethylhydantoin(1-)." +21803,"Chlorpyrifos-methyl is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an agrochemical, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine." +3033637,"Nizatidine is a member of the class of 1,3-thiazoles having a dimethylaminomethyl substituent at position 2 and an alkylthiomethyl moiety at position 4. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a cholinergic drug. It is a member of 1,3-thiazoles, a C-nitro compound, an organic sulfide, a tertiary amino compound and a carboxamidine." +1053,"Pyridoxamine 5'-phosphate is a vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6 phosphate, an aminoalkylpyridine, a monohydroxypyridine and a member of methylpyridines. It derives from a pyridoxamine. It is a conjugate acid of a pyridoxamine 5'-phosphate(1-)." +49852356,(E)-4-(trimethylammonio)but-2-enoyl-CoA(3-) is an acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (E)-4-(trimethylammonio)but-2-enoyl-CoA. +90659815,Beta-D-galactosyl-(1<->1')-N-[(17Z)-hexacosenoyl]sphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid. +71581110,"1-archaetidyl-D-myo-inositol is a glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. It is an ether lipid and a glycerophosphoinositol. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-D-myo-inositol(1-)." +63009,"Sertraline hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as a serotonin uptake inhibitor and an antidepressant. It contains a sertraline(1+)." +45266651,N(1)-(5-phospho-D-ribosyl)glycinamide(1-) is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-phospho-D-ribosyl)glycinamide. +5281219,"Abyssinone VI is a member of the class of chalcones that is isolated from the stem of Erythrina abyssinica. It has a role as a plant metabolite. It is a polyphenol, a member of chalcones and a member of resorcinols." +7021822,Met-Thr is a dipeptide formed from L-methionine and L-threonine residues. It has a role as a metabolite. It derives from a L-methionine and a L-threonine. +6991972,L-homoarginine(1+) is a guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of a L-homoarginine. +54675777,"Chlortetracycline is a member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens. It has a role as an antiprotozoal drug, a fluorescent probe, a calcium ionophore and an antibacterial drug. It is a member of monochlorobenzenes, a tertiary amino compound, a tertiary alcohol, a monocarboxylic acid amide, a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a chlortetracycline(1-)." +3080754,5-carbamoylmethyluridine is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group. +71464676,Cys-Cys-His-His is a tetrapeptide composed of two L-cysteine units joined to two L-histidine units by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-histidine. +5281384,"(R)-cembrene A is a fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite, a coral metabolite and an animal metabolite. It is a cycloalkatriene, a diterpene and a macrocycle. It derives from a hydride of a cembrane." +44140594,Tetramethylrhodamine phalloidin is a tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage. It has a role as a fluorochrome. It derives from a phalloidin and a tetramethylrhodamine. +447575,"2,6-diamino-2,6-dideoxy-alpha-D-glucose is an amino sugar that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups. It is an amino sugar and a dideoxyhexose derivative. It derives from an alpha-D-glucose." +136084723,"JH-02215 is a carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a hydroxamic acid." +82755,"Hydroxytyrosol is a member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a member of catechols and a primary alcohol. It derives from a 2-(4-hydroxyphenyl)ethanol." +5196,"Semicarbazide is a monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is a monocarboxylic acid amide, a one-carbon compound, a member of ureas and a carbohydrazide." +56927706,"Aurothiosulfate(3-) is an inorganic anion that is a linear coordination complex of gold(I) bound to two thiosulfate ligands. It is a gold coordination entity, an inorganic anion and a trivalent inorganic anion." +3001055,"Ranitidine is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide." +53477646,6beta-[N-(carboxymethylamino)carbonyl]methoxy-17beta-estradiol is a steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position It is a steroid acid and a monocarboxylic acid. It derives from a 17beta-estradiol. +21119328,"Culmorin is a sesquiterpenoid fungal metabolite isolated from Fusarium culmorum. It has a role as a fungal metabolite and a mycotoxin. It is a sesquiterpenoid, a diol, a carbotricyclic compound and a secondary alcohol." +135886622,"Azanigerone D is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a member of isoquinolines, a beta-diketone, a carboxylic ester, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide." +4523899,"N-(3-{[2-(2-fluorophenyl)quinazolin-4-yl]amino}phenyl)acetamide is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 2-fluorophenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide, a member of monofluorobenzenes and a substituted aniline." +45266607,Lactoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a lactoyl-CoA. +5345,"Bromosulfophthalein is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has a role as a dye. It is a member of 2-benzofurans, an organobromine compound, an organosulfonic acid and a member of phenols. It derives from a 2-benzofuran-1(3H)-one. It is a conjugate acid of a bromosulfophthalein(2-)." +72193807,"(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA." +442618,"Neocarlinoside is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively It has a role as a plant metabolite. It is a flavone C-glycoside and a tetrahydroxyflavone. It derives from a flavone." +72204813,"(13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is an epoxy fatty acid consisting of (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid having an epoxy group at the 13,14-position. An intermediate lipid in specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate." +7388,"Benzene-1,3-disulfonic acid is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 3 respectively. It has a role as a metabolite." +72204238,"Phenguignardic acid is a member of the class of dioxolanes that is 1,3-dioxolane substituted by a carboxy, benzyl and benzylidene groups at positions 2, 2 and 4, respectively. It is a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii. It has a role as a fungal metabolite. It is a monocarboxylic acid, a dioxolane and a member of benzenes. It is a conjugate acid of a phenguignardate." +53355243,"Paraminabeolide F is a withanolide that is 18,22:23,26-diepoxyergosta-1,4-diene substituted by oxo groups at positions 3, 18 and 26. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an enone, an ergostanoid and a withanolide." +123979,"2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furoic acid and a dicarboxylic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate." +131708326,13-cis-retinyl tetradecanoate is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 13-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 13-cis-retinol. +72159,"Tiquizium bromide is a organic bromide salt of tiquizium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a tiquizium." +71627153,"(dT)15 is an oligonucleotide comprising fifteen deoxythymidylic acid residues linked 5'->3'. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue." +71464541,"3-hydroxytetradecanoylcarnitine is an O-acylcarnitine having 3-hydroxytetradecanoyl as the acyl substituent. It has a role as a metabolite. It is an ammonium betaine, a carboxylic ester and an O-(hydroxymyristoyl)carnitine. It derives from a carnitine." +91828220,Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide. +118796921,"12,18-dihydroxyoctadecanoate is a hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 12,18-dihydroxyoctadecanoic acid." +160530,"3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has a role as a human metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oate." +5281948,"8-(1,1-dimethylallyl)-3-methylgalangin is a 7-hydroxyflavonol that is 3-methylgalangin substituted by a 1,1-dimethylallyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin." +102515461,"3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid is a steroid acid resulting from the formal oxidation of the formyl group of 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol to the corresponding carboxylic acid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol. It is a conjugate acid of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate." +54690031,"Lornoxicam is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a thienothiazine, a member of pyridines, a monocarboxylic acid amide, an organochlorine compound and a heteroaryl hydroxy compound." +79983,"2,5-di-tert-butylphenol is a member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has a role as a plant metabolite and a mammalian metabolite. It is a member of phenols and an alkylbenzene." +134692070,Ganglioside GM2 (18:1) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadec-9-enoyl. A synthetic modification of the natural ganglioside GM2. +14445665,"3-(progesterone-4-yl)thiopropionic acid is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone." +5282184,Ethyl linoleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an anti-inflammatory agent. It derives from a linoleic acid. +11988266,S-methyl-5-thio-alpha-D-ribose 1-phosphate is a ribose monophosphate and a thioribose phosphate. It has a role as a mouse metabolite. It derives from a D-ribose. It is a conjugate acid of a S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-). +5479543,"L-685,458 is a peptide and carboxamide that is L-leucyl-L-phenylalaninamide, L-Leu-L-Phe-NH2, which has been acylated on the N-terminus by a Phe-Phe hydroxyethylene dipeptide isotere, 2R-benzyl-5S-tert-butoxycarbonylamino-4R-hydroxy-6-phenylhexanoic acid. Compounds based on the structure of L-685,458 are potent inhibitors of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease. It has a role as a peptidomimetic and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a secondary alcohol, a peptide, a carbamate ester and a monocarboxylic acid amide. It contains a tert-butoxycarbonyl group." +7251183,(+)-7-isojasmonic acid is an oxylipin that is [(1S)-3-oxocyclopentyl]acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 on the cyclopentanone ring. It has a role as a member of jasmonates and a plant metabolite. It is an oxo carboxylic acid and an oxylipin. It is a conjugate acid of a (+)-7-isojasmonate. +5280393,"4-maleylacetoacetic acid is a beta-diketone and an oxo dicarboxylic acid. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-maleylacetoacetate. It is a tautomer of a (2Z,4E)-4-hydroxy-6-oxoocta-2,4-dienedioic acid." +15558753,"Diginatigenin is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide." +49852384,"(2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid." +138911127,Myricitrin(1-) is a flavonoid oxoanion that is the conjugate base of myricitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricitrin. +9427,5-fluorouridine is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has a role as a mutagen. It is an organofluorine compound and a member of uridines. +3391107,"Quinoxyfen is a member of the class of quinolines carrying two chloro substituents at positions 5 and 7 together with a 4-fluorophenoxy substituent at position 4. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is an aromatic ether, a member of quinolines, an organochlorine compound and a member of monofluorobenzenes." +70678823,"Alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine in which an alpha-L-fucosyl residue is attached at position 3 of the glucoamine. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +5280862,3-methoxyapigenin is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from an apigenin. +11272874,"Antimycin A9 is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has a role as a metabolite, an antimicrobial agent and a nematicide. It is a member of phenols, a member of formamides, a member of benzamides and a macrodiolide. It derives from a phenylacetic acid." +46931130,"Trans,poly-cis-decaprenyl diphosphate is a decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds. It is a conjugate acid of a trans,poly-cis-decaprenyl diphosphate(3-)." +44263329,Episteryl palmitoleate is an episterol ester obtained by formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of episterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an episterol and a palmitoleic acid. +5716901,"(9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid is a carbocyclic fatty acid that is hexanoic acid substituted at position 6 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group. It is a carbocyclic fatty acid, a monounsaturated fatty acid, an oxo fatty acid and a member of cyclopentanones. It derives from a hexanoic acid. It is a conjugate acid of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate." +53355790,"Lamesticumin F is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a diol and a member of hexahydronaphthalenes." +619834,3'-methoxyflavone is the parent member of the class of 3'-methoxyflavones that is flavone which carries a methoxy group at the 3'-position. It has a role as a plant metabolite. +11756,Ethylmalonic acid is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-). +549960,1-ethyl-2-propylcyclohexane is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane. +8370,"Hexachlorobenzene is a member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. It has a role as a persistent organic pollutant, a carcinogenic agent and an antifungal agrochemical. It is a member of chlorobenzenes and an aromatic fungicide." +5257176,Agmatinium(2+) is the dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an agmatine. +9543026,Acryloyl-CoA is the S-acryloyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and an acrylic acid. It is a conjugate acid of an acryloyl-CoA(4-). +25201360,2-(carboxylatomethoxy)succinate(3-) is tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3. It is a conjugate base of a (carboxymethoxy)succinic acid. +119058159,"(10aS)-10,10a-dihydrophenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (10aS)-10,10a-dihydrophenazine-1-carboxylic acid." +440053,3-(uracil-1-yl)-L-alanine is the 3-(uracil-1-yl) derivative of L-alanine. It is a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil. It is a tautomer of a 3-(uracil-1-yl)-L-alanine zwitterion. +135566713,"GDP-4-amino-4,6-dideoxy-alpha-D-mannose is a GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-)." +5282455,"Rosuvastatin calcium is an organic calcium salt that is the hemicalcium salt of rosuvastatin. It has a role as an anti-inflammatory agent, a CETP inhibitor and a cardioprotective agent. It is an organic calcium salt and a N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine. It contains a rosuvastatin(1-)." +104757,"Aflatoxin Q1 is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1." +54707974,3-O-methylgallate is a member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid. It derives from a gallate. It is a conjugate base of a 3-O-methylgallic acid. +91852931,Beta-D-Xylp-(1->4)-beta-D-GlcpA is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is a monocarboxylic acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose. +18230,O-acetyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is an O-acetylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-acetyl-L-carnitine. +24031038,"3-[(4R,5R)-4-carbamoyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester is an organooxygen compound, an organonitrogen compound and a tert-butyl ester. It derives from an alpha-amino acid." +25195379,"3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)." +53262320,Alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-[alpha-L-Rhap-(1->3')]-D-glucitol is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap moiety attached at the 1-position and an alpha-L-Rhap residue at the 3-position. It derives from a D-glucitol. +86289710,"(2E,12R)-12-hydroxytridec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-tridec-2-enoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid." +5784,"2,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene." +7461,"Gamma-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has a role as an antioxidant, a plant metabolite, a volatile oil component and a human xenobiotic metabolite. It is a monoterpene and a cyclohexadiene." +159776,"Aklavinone is an anthracycline, a member of tetracenequinones, a methyl ester and a tertiary alcohol. It has a role as an antineoplastic agent." +67282141,"(22E,24S)-24-methylcholesta-5,7,14,22-tetraen-3beta-ol is a 3beta-sterol that is ergosterol having an additional double bond at position 14. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-ergostane." +9794178,2-(difluoromethyl)lysine is a fluoroamino acid that is lysine with a difluoromethyl group at position 2. It has a role as a metabolite. It derives from a lysine. +49852438,"Ac-Cha-Gpg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2 is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence." +137333832,"Demethyldeoxyspectinabilin is a polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. It is an enol, a member of 4-pyranones, a C-nitro compound and a polyketide. It derives from a deoxyspectinabilin. It is a conjugate acid of a demethyldeoxyspectinabilin(1-)." +54562,"Quinpirole is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. It has a role as a dopamine agonist." +165381,"P(1),P(3)-bis(5'-adenosyl) triphosphate is a diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has a role as a mouse metabolite. It is a conjugate acid of a P(1),P(3)-bis(5'-adenosyl) triphosphate(4-)." +15939,"Paraquat is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide. It derives from a hydride of a 4,4'-bipyridine." +24802252,"3-dehydro-D-gluconic acid is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a keto-D-gluconic acid, a 3-oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-D-gluconate." +1029,5-hydroxylysine is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate. +13198537,"(13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,11Z)-icosa-5,9,14-trienoic acid having additional (13R)-hydroxy- and (14S,15S)-epoxy groups. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate." +25244516,3-(imidazol-4-yl)-2-oxopropyl phosphate(2-) is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate. +14581601,"Beta-D-GlcpNAc-(1->4)-beta-D-Manp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deox-beta-D-glucoyranosyl, beta-D-mannopyranosyl and 2-acetamido-2-deoxy-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-GlcpNAc." +192826,Alpha-maltotriose is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has a role as a human metabolite. +20438136,"N-acetylmethioninate is a monocarboxylic acid anion that is the conjugate base of N-acetylmethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine." +3032791,"Thiophanate-methyl is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine." +91845031,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-D-Galp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc." +1530,"PhIP is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a primary amino compound." +443447,"Gibberellin A51-catabolite is a tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has a role as a metabolite. It is a dicarboxylic acid, an enone and a tetracyclic diterpenoid. It derives from a gibberellin A51. It derives from a hydride of an ent-gibberellane." +53355689,"Fruticoside B is a steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid." +9576412,Fenpyroximate is a pyrazole acaricide and a tert-butyl ester. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. It derives from a hydride of a 1H-pyrazole. +134160378,"20-hydroxyhenicosanoate is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It derives from a henicosanoate. It is a conjugate base of a 20-hydroxyhenicosanoic acid." +86289700,"Ascr#29 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,16R)-16-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,16R)-16-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an ascr#29(1-)." +14647411,Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety. It has a role as a mammalian metabolite. +12907805,(EZ)-(1R)-empenthrin is a terminal acetylenic compound and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid. +3428255,Rhodamine 110(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation. +10914240,O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine is a L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. +111080,"Betamethasone acibutate is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone." +5460993,"Cis-parinarate is a straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11E,13E,15Z)-octadecatetraenoic acid." +11381,Biphenyl-3-ol is a member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group. +25245824,"Germacra-1(10),4,11(13)-trien-12-oate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid. It is a conjugate base of a germacra-1(10),4,11(13)-trien-12-oic acid." +57339258,"C20 phytosphingosine(1+) is a cationic sphingoid that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 phytosphingosine." +52929541,"1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as icosanoyl (arachidoyl) and oleoyl respectively. It derives from an icosanoic acid and an oleic acid. It is a conjugate acid of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-)." +56927898,"Phytosphingosine(1+) is a cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a phytosphingosine." +45266503,"Benzatropine mesylate is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic and an anticoronaviral agent. It contains a benzatropine." +5283869,"3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate." +16760588,"JSH-23 is a diamine that is 1,2-phenylenediamine carrying a methyl substituent at position 4 and a 3-phenylpropyl substituent at position N1. It has a role as a NF-kappaB inhibitor. It is a diamine and a substituted aniline. It derives from a 1,2-phenylenediamine." +31195,"Clodronic acid disodium salt is the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is an organic sodium salt and a one-carbon compound. It contains a clondronate(2-)." +6918986,3-iodo-L-tyrosine zwitterion is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 3-iodo-L-tyrosine. +56927806,(S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a L-erythronic acid. It is a conjugate acid of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. +11392934,"Methyl (+)-pentacycloanammoxate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol. It is a ladderane, a carbocyclic fatty acid and a fatty acid methyl ester. It derives from an octanoic acid and a (+)-pentacycloanammoxic acid." +10053853,"7,8-dehydrocerberin is a cardenolide glycoside that is the 7,8-dehydroderivative of cerberin. Isolated from Cerbera manghas, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cardenolide glycoside and a monosaccharide derivative." +86540,"3,8-dimethylundecane is an alkane that is undecane substituted by methyl groups at positions 3 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane." +3826106,"Neoflavan is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a phenyl group at position 4." +5280632,"Quercetin 3,4',7-trissulfate is a quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate." +86289428,(2S-3S)-versiconal hemiacetal(1-) is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S-3S)-versiconal hemiacetal. +3105,"Dipivefrin is the dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as a prodrug, an adrenergic agonist, a sympathomimetic agent, an antiglaucoma drug and an ophthalmology drug. It is a member of ethanolamines and a pivalate ester. It derives from an adrenaline. It is a conjugate base of a dipivefrin(1+)." +12753,Pyridine N-oxide is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has a role as a drug metabolite. +146672860,"Dauca-4,7-diene is a carbobicylic compound that is (8aS)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a propan-2-ylidene, methyl and methyl groups at positions 1, 3aR and 6, respectively. It has a role as an Aspergillus metabolite. It is a sesquiterpene, a carbocyclic compound and a polycyclic olefin." +46878537,"Alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-) is a monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is a monocarboxylic acid anion, an anionic ganglioside and a N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-). It is a conjugate base of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine." +135398564,8-oxo-dGTP(4-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-oxo-dGTP(3-). +123727,CDP-ethanolamine is a phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has a role as a mouse metabolite. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It is a conjugate acid of a CDP-ethanolamine(1-). +9898642,N-octadecanoyl-4-hydroxysphinganine is a phytoceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a N-acylphytosphingosine and a N-stearoyl-sphingoid base. +6540298,Alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-beta-D-Glcp is a glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end joined in sequence by (1->4) glycosidic linkages. It is a glucotriose and a D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-beta-D-Glcp. +56833754,"2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a methyl ketone." +5319,"Sulfabenzamide is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic." +9465,"2-fluorophenylalanine is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes." +25202651,"(9R,10S)-9,10-epoxyoctadecanoate is a 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-epoxyoctadecanoate." +11115550,"21-deoxyconcanamycin A is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a carbamate ester, an enol ether, a tetrol and a semisynthetic derivative." +125181,"3,5-dioxooctanedioic acid is an alpha,omega-dicarboxylic acid that is suberic acid which oxo groups replace the hydrogens at positions 3 and 5. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a beta-diketone." +90658803,DTDP-alpha-D-forosamine(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-alpha-D-forosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-alpha-D-forosamine. +5319422,"7,4'-dihydroxy-3'-methoxyisoflavone is a member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has a role as a metabolite and an antiplasmodial drug. It is a methoxyisoflavone and a member of 7-hydroxyisoflavones." +86289064,"Selenoneine is a histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine substituted by a selenoxo group at position 2 on the imidazole ring. A selenium-containing antioxidant found in tuna blood. It has a role as a fungal metabolite, a marine metabolite and an antioxidant. It is an amino-acid betaine and a L-histidine derivative." +91666411,1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as 9Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-). +5281615,"Fisetin 8-C-glucoside is a flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a 3'-hydroxyflavonoid and a 7-hydroxyflavonol. It derives from a fisetin." +447407,(S)-ATPA is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid. +16362,"Pimozide is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine." +16154490,"Thiostrepton is a heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent. It has a role as an antibacterial drug, a metabolite, a protein synthesis inhibitor and an antineoplastic agent." +9897686,QSY9 succinimidyl ester(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion. +521300,"1-hydroxybutan-2-one is a primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It derives from a butan-2-one and a butane-1,2-diol." +70698101,"Lobophytumin A is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 2-methyl-4-oxohept-2-en-6-yl group at position 1. It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and an enone." +4409936,"Phenylacetate is a monocarboxylic acid anion that is the conjugate base of phenylacetic acid. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from an acetate. It is a conjugate base of a phenylacetic acid." +5375199,2-cis-abscisic acid is a member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has a role as an abscisic acid receptor agonist. It is a conjugate acid of a 2-cis-abscisate. +21608699,Atropinium is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate. +24906325,Methotrexate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a methotrexate. It is a conjugate acid of a methotrexate(2-). +53239736,"Gly-Ile-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence." +71768082,"5'-AATTCAA-3' is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAA." +16069995,2-dehydro-D-xylonate is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a D-xylulosonic acid. +6291,"Mestranol is a terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has a role as a prodrug and a xenoestrogen. It is a 17beta-hydroxy steroid, a terminal acetylenic compound and an aromatic ether. It derives from a 17beta-estradiol." +53738827,Omega-hydroxydotriacontanoic acid is an omega-hydroxy fatty acid that is the 32-hydroxy derivative of dotriacontanoic acid. It is an omega-hydroxy-ultra-long-chain fatty acid and a straight-chain fatty acid. It derives from a dotriacontanoic acid. It is a conjugate acid of an omega-hydroxydotriacontanoate. +19962462,Decarboxytiaprofenic acid is a thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has a role as an epitope and a photosensitizing agent. It is a member of thiophenes and an aromatic ketone. +92904,3-(indol-3-yl)lactic acid is a hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has a role as a human metabolite. It is an indol-3-yl carboxylic acid and a hydroxy monocarboxylic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(indol-3-yl)lactate. +91851622,Beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Galp is a trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-D-galactose. +11616885,"C20 sphinganine is a 2-aminoicosane-1,3-diol having (2S,3R)-configuration. It has a role as a mouse metabolite. It is a conjugate base of a C20 sphinganine(1+)." +10601131,"1-O-(4-oxoretinoyl)-beta-D-glucuronic acid is a ketoretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-oxoretinoic acid with beta-glucuronic acid. It is a ketoretinoic acid glucuronide, a beta-D-glucosiduronic acid and an enone. It derives from an all-trans-4-oxoretinoic acid. It is a conjugate acid of a 1-O-(4-oxoretinoyl)-beta-D-glucuronate." +86290048,Desferrialbomycin delta1(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta1. It is a conjugate base of a desferrialbomycin delta1. +1119124,"(S)-1,2,9,10-tetramethoxy-6-methylaporphine(1+) is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-glaucine." +121232655,"Glycosmisic acid 4'-sulfate is a guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, a monomethoxybenzene, a primary alcohol and an aryl sulfate. It derives from a glycosmisic acid." +53344598,"Rel-(+)-(7'S,8S,8'S)-4,4'-dihydroxy-3',5,5'-trimethoxy-2,7'-cyclolignan is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a dimethoxybenzene." +46224582,"Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan." +9966640,"9,10-DiHOME is a DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9,10-DiHOME(1-)." +21722341,3-[hydroxy(oxido)phosphoranyl]pyruvate(2-) is a 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[hydroxy(oxido)phosphoranyl]pyruvic acid. +20227614,3-(5-benzyloxyindol-3-yl)pyruvic acid is a pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a 3-(5-benzyloxyindol-3-yl)pyruvate. +10221550,Beta-D-GlcpNAc-(1->3)-D-Galp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine. +16134956,Liraglutide is a lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a glucagon-like peptide-1 receptor agonist and a neuroprotective agent. It is a lipopeptide and a polypeptide. +6989908,D-dopa zwitterion is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3. It is an enantiomer of a L-dopa zwitterion. It is a tautomer of a D-dopa. +6126,"Diphemanil methylsulfate is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has a role as a muscarinic antagonist, a parasympatholytic and a bronchodilator agent. It is a quaternary ammonium salt and a member of piperidines." +5311333,"Ciguatoxin CTX1B is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. It has a role as a metabolite." +86290212,"1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-) is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin." +409805,"NSC 23766 is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound." +86289944,"1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-) is a 1,2-diacyl-sn-glycerol 3-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of 1,2-dioctanoyl-sn-glycerol 3-diphosphate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate." +9795637,Tyr-Pro is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. It derives from a L-tyrosine and a L-proline. +6971041,"D-lyxonate is a lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is a conjugate base of a D-lyxonic acid. It is an enantiomer of a L-lyxonate." +5188708,"2,5-bis(5-carboxy-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole is a polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system. It is a tripyrrane and a dicarboxylic acid." +21671,1-methyl-4-(propan-2-yl)cyclohex-1-ene is a monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane. +132862,"N(omega)-methyl-L-arginine is a L-arginine derivative with a N(omega)-methyl substituent. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-arginine derivative. It is a conjugate acid of a N(omega)-methyl-L-argininate. It is a tautomer of a N(omega)-methyl-L-arginine zwitterion." +56927823,"5-nonyloxytryptaminium(1+) is an organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-nonyloxytryptamine." +46878375,"7(S),8(S)-DiHODE(1-) is conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function. It is a hydroxy monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 7(S),8(S)-DiHODE." +52925132,"Lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +37768,"Amikacin is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has a role as an antimicrobial agent, an antibacterial drug and a nephrotoxin. It is an alpha-D-glucoside, an aminoglycoside, a carboxamide and an amino cyclitol glycoside. It derives from a kanamycin A. It is a conjugate base of an amikacin(4+)." +121232635,N-nonadecanoylsphinganine-1-phosphocholine is an N-acylsphinganine-1-phosphocholine in which the ceramide N-acyl group is specified as nonadecanoyl. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 37:0. It derives from a nonadecanoic acid. +17435,"Phenthoate is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester." +9939965,N-hexadecanoylsphinganine-1-phosphocholine is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphinganine respectively. It has a role as a human metabolite and a mouse metabolite. It is a sphingomyelin 34:0 and a N-acylsphinganine-1-phosphocholine. It derives from a hexadecanoic acid. +44263319,4alpha-formyl-4beta-methyl-5alpha-8-cholesten-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying formyl and methyl substituents at position 4. It has a role as a human metabolite. It is a cholestanoid and a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid. +3084060,Asperthecin is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has a role as a metabolite and a biological pigment. +75890,"3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'methylene green'." +6918585,Sugammadex is an octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It is an octasaccharide derivative and an organic sulfide. It derives from a gamma-cyclodextrin. It is a conjugate acid of a sugammadex(8-). +5460542,Aspartate(1-) is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-). +51041520,"(22E)-24nor-cholesta-1,4,22-trien-3-one is a 3-oxo steroid that is (22E)-24nor-cholesta-1,4,22-triene substituted by an oxo group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite." +45266552,(R)-3-hydroxybutanoyl-CoA(4-) is tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a (R)-3-hydroxyacyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybutanoyl-CoA. +25244365,"1-phosphonato-alpha-D-glucuronate(3-) is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-glucuronic acid." +132282500,Oscr#38-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#38. It derives from an oscr#38. It is a conjugate acid of an oscr#38-CoA(4-). +72715790,"5-O-beta-D-mycaminosyltylactone(1+) is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyltylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyltylactone." +91825685,UDP-N-acetyltunicamine-uracil is a UDP-amino sugar that is an intermediate in the biosynthesis of the tunicamycins. It has a role as a bacterial metabolite. It is an UDP-amino sugar and a member of uridines. It is a conjugate acid of an UDP-N-acetyltunicamine-uracil(2-). +71464553,"3-hydroxyhexadecanoylcarnitine is an O-acylcarnitine having 3-hydroxyhexadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +5311272,"DAPT is a dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. A gamma-secretase inhibitor. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dipeptide, a difluorobenzene, a carboxylic ester and a tert-butyl ester." +7269342,3-chloroacrylate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is a conjugate base of a 3-chloroacrylic acid. +131841500,"(4Z,8Z)-4,8-dimethyl-12-oxotrideca-4,8-dienal is a sesquiterpenoid that is (4Z,8Z)-4,8-dimethyltrideca-4,8-diene carrying two oxo substituents at positions 1 and 12. A product from bacterial degradation of rubber. It has a role as a bacterial xenobiotic metabolite. It is a methyl ketone, an aliphatic aldehyde, a sesquiterpenoid and an olefinic compound." +121225509,"1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone." +5280721,"Trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide is the trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide. It is a 2-chloro-4-carboxymethylenebut-2-en-1,4-olide and a chlorodienelactone. It derives from a trans-4-carboxymethylenebut-2-en-4-olide. It is a conjugate acid of a trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-)." +6971056,"N,N-dimethylglycine zwitterion is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is a tautomer of a N,N-dimethylglycine." +53477591,Aminocyclopyrachlor(1-) is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is a conjugate base of an aminocyclopyrachlor. +6412,Methyl sulfate is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-). +139036278,"6-chloro-3-hydroxypyridine-2,5-dione is a monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is an enol, a monohydroxypyridine, a monochloropyridine and a pyridone. It is a conjugate acid of a 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate." +25229586,3-hydroxydocosanoyl-CoA is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxydocosanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxydocosanoic acid. It is a conjugate acid of a 3-hydroxydocosanoyl-CoA(4-). +5468,"Tiaprofenic acid is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone." +65351,"Pyrrolidine dithiocarbamate is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids." +69698,"N-methyl-6-pyridone-3-carboxamide is a pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has a role as a metabolite and a mouse metabolite. It is a pyridinecarboxamide, a pyridone and a member of methylpyridines." +66123,"1,3,6,8-tetraazatricyclo[4,4,1,1(3,8)]dodecane is an adamanzane which contains four one-carbon chains and two two-carbon chains linking the nitrogens thus forming a cage structure." +86289584,Ganglioside GM2 (18:0) (1-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM2 (18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-). It is a conjugate base of a ganglioside GM2 (18:0). +91851074,Beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-D-Galp is a galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. +11006912,UDP-N-acetyl-alpha-D-muramic acid is a UDP-N-acetyl-D-muramate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramate(3-). +50994307,"Cornusalterin H is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an ether." +440944,"(2,6-dihydroxyphenyl)acetic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. It derives from an acetic acid. It is a conjugate acid of a (2,6-dihydroxyphenyl)acetate." +86289795,"Oscr#35 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-20-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-20-hydroxyicos-2-enoic acid. It is a conjugate acid of an oscr#35(1-)." +86289182,"(13Z,16Z,19Z,22Z)-octacosatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid." +439486,XDP is a purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has a role as an Escherichia coli metabolite. It is a xanthosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a XDP(3-). +164953,"P-nitrophenyl thymidine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that is the mono-p-nitrophenyl ester of thymidine 5'-monophosphate. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, a C-nitro compound and an aryl phosphate. It derives from a dTMP." +442438,"(+)-iridodial lactol is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has a role as a plant metabolite. It is a lactol and an iridoid monoterpenoid." +6558,2-methylpropanamine is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has a role as a plant metabolite. It is a conjugate base of a 2-methylpropanaminium. +442847,"Celabenzine is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group. It is a member of benzamides, a spermidine alkaloid, a lactam and an azamacrocycle." +46878572,"N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-) is an organophosphate oxoanion that is the dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine." +73384,"Brazilin is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a plant metabolite, a histological dye, an antineoplastic agent, a biological pigment, an anti-inflammatory agent, an apoptosis inducer, an antioxidant, an antibacterial agent, a NF-kappaB inhibitor and a hepatoprotective agent. It is an organic heterotetracyclic compound, a member of catechols and a tertiary alcohol." +7168225,"15-hydroxypentadecanoate is an omega-hydroxy-lon-chain fatty acid anion that is the conjugate base of 15-hydroxypentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-hydroxypentadecanoic acid." +6556,Isopentane is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant. +121232723,Beta-D-glucosyl-(1<->1')-N-tricosanoyl-15-methylhexadecasphinganine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-15-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphinganine and a tricosanoic acid. +131708346,2-hydroxy-3-methylundecanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylundecanoyl-CoA; major species at pH 7.3. It derives from a 3-methylundecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylundecanoyl-CoA. +3501,Goe 6976 is an organic heterohexacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. +53239729,Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp is a branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position. It has a role as a carbohydrate allergen. +14135805,"Rosafluine is a 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions. It is a diol and an apo carotenoid." +193305,"L-glutamic 5-semialdehyde is a glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-glutamic 5-semialdehyde zwitterion." +11712351,"Rubriflordilactone B is a terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a hexacyclic triterpenoid, a terpene lactone, a cyclic ether and a gamma-lactone." +86289896,"Ibho#10 is an omega-hydroxy fatty acid ascaroside that is bhos#10 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhos#10 and a (3R)-3,9-dihydroxynonanoic acid." +138,5-aminopentanoic acid is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It derives from a valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion. +23327,D-glutamic acid is an optically active form of glutamic acid having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-alpha-amino acid and a glutamic acid. It is a conjugate acid of a D-glutamate(1-). It is an enantiomer of a L-glutamic acid. +10473569,"Negundin B is a lignan that consists of 7,8-dihydronaphthalen-2-ol substituted by a 4-hydroxy-3-methoxyphenyl group at position 8, hydroxymethyl groups at positions 6 and 7 and a methoxy group at position 3 (the 7R,8S stereoisomer). Isolated from Vitex negundo, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols." +126843445,"Pro-Arg-Tyr-Val-Lys-Gln-Asn-Thr-Leu-Lys-Leu-Ala-Thr is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages." +9547202,N-pentacosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as pentacosanoyl. It has a role as a Papio hamadryas metabolite and a rat metabolite. It is a N-acylsphingosine and a Cer(d43:1). It derives from a pentacosanoic acid. +9543225,"(3R)-3-isopropenyl-6-oxoheptanoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3R)-3-isopropenyl-6-oxoheptanoic acid." +53262355,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino pentasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->4)-, (1->3)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide." +522325,"Metamizole sodium is an organic sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an antipyretic, a prodrug and a cyclooxygenase 3 inhibitor. It contains a metamizole(1-)." +24873684,"Platensimide A is a polycyclic cage compound that is a carboxamide obtained by the formal condensation of the amino group of 4-(acetylamino)-2-aminobutanoic acid with the carboxy group of the oxatetracyclic cage component. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a member of acetamides, a monocarboxylic acid, a cyclic ether, a cyclic ketone and a polycyclic cage." +4212,"Mitoxantrone is a dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. It has a role as an antineoplastic agent and an analgesic." +4766,"Phenol red is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has a role as a two-colour indicator, an acid-base indicator and a diagnostic agent. It is a 2,1-benzoxathiole, a member of phenols, a sultone and an arenesulfonate ester." +656417,"N-(2,3-dihydroxybenzoyl)serine is a serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of serine. It has a role as a siderophore. It is a serine derivative, a member of benzamides and a member of phenols. It derives from a 2,3-dihydroxybenzoic acid." +440296,"11-O-demethyl-17-O-deacetylvindoline is a derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents. It is a vinca alkaloid, a methyl ester, a secondary alcohol and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of an 11-O-demethyl-17-O-deacetylvindolinium(1+)." +6440579,"Milbemycin D is a milbemycin originally isolated from Streptomyces hygroscopicus with formula C33H48O7 that has insecticidal and anthelmintic proerties. It has a role as an insecticide, an anthelminthic drug and a nematicide." +25246008,"Etheroleic acid is a divinyl ether fatty acid that is (9Z,11E,14E)-nonadeca-9,11,14-trienoic acid in which the methylene group at position 10 has been replaced by oxygen. It is a divinyl ether fatty acid and a long-chain fatty acid." +23696523,"Rigosertib sodium is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has a role as a microtubule-destabilising agent, an antineoplastic agent, an EC 2.7.11.21 (polo kinase) inhibitor and an apoptosis inducer. It contains a rigosertib(1-)." +56679815,"Asnipyrone B is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite." +11954192,"(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of pterocarpans, a member of phenols and a tertiary alcohol. It derives from a 3,6,9-trihydroxypterocarpan." +44629416,"Validoxylamine A 7'-phosphate is a cyclitol phosphate that is validoxylamine A carrying a single monophosphate substituent at position 7'. It has a role as a bacterial metabolite. It is an amino cyclitol, a cyclitol phosphate and a secondary amino compound. It is a conjugate acid of a validoxylamine A 7'-phosphate(1-)." +25201333,"1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-) is octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate." +52922330,"1-pentadecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a pentadecanoic acid." +56927774,"N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-alaninamide is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a L-alanine derivative and a secondary carboxamide." +9543729,"1,2-dilinoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 2,3-dilinoleoyl-sn-glycerol." +14605574,3beta-fluoro-gibberellin A9 is a halo-gibberellin that is gibberellin A9 carrying a fluoro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9. +129626666,"7-oxoresolvin D2(1-) is a docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 7-oxoresolvin D2." +132282546,5'-triphosphoadenylyl-(2'->5')-adenosine(5-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of 5'-triphosphoadenylyl-(2'->5')-adenosine. Major microspecies at pH 7.3. It is a conjugate base of a 5'-triphosphoadenylyl-(2'->5')-adenosine. +25137878,"Yo-Pro-3(2+) is an unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye." +440343,"3-(3,4-dihydroxypyridinium-1-yl)-L-alanine is a pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of a 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) and a 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion." +6857435,2-acetamido-5-oxopentanoate is an alpha-amino-acid anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-acetamido-5-oxopentanoic acid. +132282469,Oscr#28-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#28. It derives from an oscr#28. It is a conjugate acid of an oscr#28-CoA(4-). +86583366,"Chondramide D is a chondramide that is chondramide C in which the hydrogen at position 2 of the indole moiety is replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols. It derives from a chondramide C." +52952430,"Rel-2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from a hydride of an oleanane." +69420371,"Tert-butyl 4-hydroxy-3-methoxybenzoate is a benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is a tert-butyl ester, a benzoate ester, a phenol and a monomethoxybenzene." +5283068,"17-phenyl-18,19,20-trinor-prostaglandin E2 is a prostanoid that is 18,19,20-trinor-prostaglandin E2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite and a prostaglandin receptor agonist. It is a prostanoid, an alicyclic ketone, a beta-hydroxy ketone, a secondary alcohol, an oxo monocarboxylic acid, a hydroxy monocarboxylic acid and an olefinic compound." +53477579,"N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tetrapeptide." +107759,Methoctramine tetrahydrochloride is a hydrochloride obtained by combining methoctramine with four molar equivalents of hydrochloric acid. It has a role as a muscarinic antagonist. It contains a methoctramine(4+). +11124274,4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc is the N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative. +146026568,"Angiotensin (1-9) dizwitterion is a peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite, an antihypertensive agent, a cardioprotective agent and a rat metabolite. It is a tautomer of an angiotensin (1-9)." +16129452,"2,6-dimethylocta-2,4,6-trienedial is an apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions. It is an enal, a dialdehyde and an apo carotenoid monoterpenoid." +24883415,"(1R,2R,3R)-prephytoene diphosphate is the (1R,2R,3R)-diastereomer of prephytoene diphosphate. It is a conjugate acid of a (1R,2R,3R)-prephytoene diphosphate(3-). It is an enantiomer of a (1S,2S,3S)-prephytoene diphosphate." +23724771,"Juvenile hormone III acid is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone III. It is a juvenile hormone, a polyunsaturated fatty acid, an epoxy fatty acid, an olefinic fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone III carboxylate." +71581045,"(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA. It is a conjugate base of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA." +447096,Alpha-D-mannose 6-phosphate is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-). +91451,"17alpha-hydroxypregnenolone is a hydroxypregnenolone carrying an alpha-hydroxy group at position 17. It has a role as a human metabolite and a mouse metabolite. It is a hydroxypregnenolone, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone." +135885222,Magnesium orange G is a magnesium salt of a bis-sulfonated phenylazonaphthalene. It has a role as a fluorochrome. It is a magnesium salt and an azo compound. It contains a magnesium orange G(2-). +139100,3-oxobutyl acetate is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has a role as a metabolite. It derives from a butyl acetate. +59649244,"Enoxastrobin is an enoate ester that is the methyl ester of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an oxime O-ether, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent." +137332182,"3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted by an amino group at position 3, by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is a member of phenols, a member of pyrrolidin-2-ones, an aminopyrrolidine and a primary amino compound. It is a conjugate base of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+)." +56945466,"Bruceolline E is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an alpha-diketone, an indole alkaloid, an organic heterotricyclic compound and an aromatic ketone." +135398592,"2'-deoxyguanosine is a purine 2'-deoxyribonucleoside having guanine as the nucleobase. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from a guanosine." +52923858,1-icosyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:1 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-42:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid. +71768213,"Dehydrosecodine is a member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids. It is a terpenoid indole alkaloid, a methyl ester, a dihydropyridine, a member of indoles, an alkaloid ester and an enamine. It is a conjugate base of a dehydrosecodine(1+)." +5281769,"1,3-dicaffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. It has a role as a plant metabolite. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid and a (-)-quinic acid. It is a conjugate acid of a 1,3-dicaffeoylquinate." +52929751,1-palmitoleoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as palmitoleoyl. It derives from a palmitoleic acid. It is a conjugate acid of a 1-palmitoleoyl-sn-glycerol 3-phosphate(2-). +6452921,"Celacinnine is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide." +10215446,"Bixin dialdehyde is an apo carotenoid that is the dialdehyde obtained by reduction of the terminal methyl ester and carboxy groups of bixin. It has a role as a plant metabolite. It is an apo carotenoid, an enal and a dialdehyde. It derives from a bixin." +9543061,4-amino-2-hydroxylamino-6-nitrotoluene is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of hydroxylamines. +443463,"Gibberellin A8-catabolite is a tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has a role as a metabolite. It is a dicarboxylic acid, an enone, a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a gibberellin A8. It derives from a hydride of an ent-gibberellane." +52921812,"(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid is a very long-chain omega-3 fatty acid that is octatriacontanoic acid having six double bonds located at positions 23, 26, 29, 32 and 35 (the 23Z,26Z,29Z,32Z,35Z-isomer). It is an omega-3 fatty acid and an octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate." +71581147,"(R)-3-hydroxyhexanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyhexanoic acid. It is a 3-hydroxy fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a medium-chain fatty acyl-CoA. It derives from a hexanoic acid. It is a conjugate acid of a (R)-3-hydroxyhexanoyl-CoA(4-)." +6432,Octafluoropropane is a fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is a fluorocarbon and a fluoroalkane. It derives from a hydride of a propane. +45480623,"F420-0 is the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid, a dialkyl phosphate, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate acid of a F420-0(2-) and a F420-0(3-)." +3076,"5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is a lactam, a benzothiazepine, a tertiary amino compound, an acetate ester and an aromatic ether." +12068809,Perindopril arginine is an organoammonium salt obtained by combining perindopril with one molar equivalent of L-arginine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains a L-argininium(1+) and a perindopril(1-). +5281634,"Gentiacaulein is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether." +57401571,"Berkeleyone C is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a carbotricyclic compound, a tertiary alcohol, a methyl ester, a beta-diketone, a dicarboxylic acid monoester and a tertiary alpha-hydroxy ketone." +2662,"Celecoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, a member of pyrazoles and an organofluorine compound." +126456550,Biliverdin delta(1-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups and protonation of the imine nitrogen of biliverdin delta; It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a linear tetrapyrrole anion and a dicarboxylic acid monoanion. It is a conjugate base of a biliverdin delta. +72551580,"(2E,13Z)-icosadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z)-icosadienoyl-CoA." +124202383,"Resolvin T3 is a docosanoid that is (9E,11E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 8 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T3(1-)." +42639816,Albizoside C is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid. +5281222,"Butein is a chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has a role as a tyrosine kinase inhibitor, an antioxidant, an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antineoplastic agent." +71306359,N-(4-aminobutyl)dabigatranamide is the monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine. It has a role as a hapten and an immunogen. It derives from a dabigatran and a putrescine. +40486061,"1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is a conjugate base of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid." +91666331,Dapdiamide B zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide B; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide B. +3599,"Miltefosine is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid." +101936042,"Celastolide is a hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a gamma-lactone, a monocarboxylic acid and an organic heterohexacyclic compound." +12389,Tetradecane is a straight chain alkane consisting of 14 carbon atoms. It has a role as a plant metabolite and a volatile oil component. +66977,"Synthalin A is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hepatotoxic agent, a hypoglycemic agent and a nephrotoxin. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane." +72193809,"(3R)-3-hydroxytetracosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-3-hydroxytetracosanoyl-CoA [(R)-3-hydroxylignoceroyl-CoA]; the major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R)-3-hydroxytetracosanoyl-CoA." +9703,"Procarbazine hydrochloride is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It contains a procarbazine(1+)." +57339286,Phytosphingosine 1-phosphate(1-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a phytosphingosine 1-phosphate. +688189,"Syringaldehyde acetate is a phenyl acetate obtained by the formal condensation of the hydroxy group of syringaldehyde with acetic acid. It is a dimethoxybenzene, a member of benzaldehydes and a member of phenyl acetates. It derives from a syringaldehyde." +91847998,Beta-L-Fucp-(1->3)-alpha-GlcpNAc is an amino disaccharide that is 2-acetamido-alpha-D-glucose in which the hydroxy group at position 3 has been glycosylated by a beta-L-fucosyl group. It is an amino disaccharide and a member of acetamides. +115244,"L-proline betaine is an amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a food component, a plant metabolite and a human blood serum metabolite. It is a N-methyl-L-alpha-amino acid, an alkaloid and an amino-acid betaine. It derives from a L-prolinium. It is a conjugate base of a N,N-dimethyl-L-prolinium. It is an enantiomer of a D-proline betaine." +23615194,"Adenosine 3',5'-bismonophosphate(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an adenosine 3',5'-bismonophosphate." +99564860,"Epitestosterone 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is epitestosterone in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a 3-oxo steroid, a steroid glucosiduronic acid, an enone and a beta-D-glucosiduronic acid. It derives from an epitestosterone. It is a conjugate acid of an epitestosterone 17-O-(beta-D-glucuronide)(1-)." +9830707,"(R)-efonidipine is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (R)-configuration. It is a selective blocker of T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (S)-efonidipine." +5289009,Chondroitin 6'-sulfate is a chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. It is a conjugate acid of a chondroitin 6'-sulfate anion. +23616120,Aldehydo-D-glucose 6-phosphate(2-) is dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate. It is a conjugate base of an aldehydo-D-glucose 6-phosphate. +6762,"Thiopropazate is a phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, a N-alkylpiperazine, an acetate ester and an organochlorine compound." +134160309,"Alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-[alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an oligosaccharide (hexadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two linear sequences of five D-arabinofuranose residues, again all linked alpha(1->5)." +79310,4-(methoxymethyl)phenol is a member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group. It has a role as a plant metabolite. +75619,"N-acetyl-L-histidine is a histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen. It has a role as an animal metabolite. It is a L-histidine derivative, a N-acetylhistidine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-histidinate." +6993386,Gly-Pro zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is a tautomer of a Gly-Pro. +122391312,"(5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid is an EpETE that is (5Z,9Z,11Z,14Z)-icosatetraenoic acid in which the epoxide function is located across positions 8 and 9. It is a conjugate acid of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate." +3229,"Enoxacin is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic." +46878503,Coenzyme alpha-F420-3(6-) is the hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is a ribitol phosphate and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3(5-). +2724385,"Digoxin is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-)." +86290131,"Omega-hydroxyphytanate is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyphytanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a methyl-branched fatty acid anion, a branched-chain saturated fatty acid anion and a long-chain fatty acid anion. It derives from a phytanate. It is a conjugate base of an omega-hydroxyphytanic acid." +11467391,"Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc33 is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides." +91666419,(3E)-phycoerythrobilin(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycoerythrobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycoerythrobilin. +5281697,"Scutellarein is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a scutellarein(1-)." +11237860,"Lurasidone hydrochloride is a hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an adrenergic antagonist and a second generation antipsychotic. It contains a lurasidone(1+)." +245005,"Aconitine is a diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. It derives from an aconitane." +44559107,"2-(2',3-epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a prenyl group at position 6 and a pent-1-en-1-yl group at position 2. Isolated from Chaetomium globosum, it exhibits radical scavenging activity. It has a role as a radical scavenger and a Chaetomium metabolite. It is a member of 1-benzofurans, an aldehyde and a member of phenols." +128419,"Myo-inositol 1,3-bisphosphate is a myo-inositol bisphosphate. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3-biphosphate(4-)." +86289084,Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine is conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside. +124079393,"Protostrychnine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a secondary alcohol." +1023,Diphosphoric acid is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has a role as an Escherichia coli metabolite. It is a phosphorus oxoacid and an acyclic phosphorus acid anhydride. It is a conjugate acid of a diphosphate(1-). +25202084,O(4)-phosphonato-L-tyrosine(2-) is an optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration. It is a conjugate base of an O(4)-phospho-L-tyrosine. It is an enantiomer of an O(4)-phosphonato-D-tyrosine(2-). +72193808,"(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-)." +5288738,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a mannopentaose comprised of a chain of three alpha-D-mannose residues linked (1->2) and (1->3), with a further two-D-mannose-residue (1->2)-linked unit linked (1->6) to the mannose residue at the reducing end. It has a role as an epitope." +92136169,"Alpha-Neup5Ac-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue, an alpha-N-glycoloylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide." +6971259,N-methyl-L-alanine zwitterion is zwitterionic form of N-methyl-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-alanine. +56927717,"2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative." +70788985,"Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAcp is a branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactosyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +31294,"Urea hydrogen peroxide is a mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has a role as an oxidising agent, a reagent and a disinfectant. It contains a hydrogen peroxide and a urea." +71464477,"3-hydroxybutyrylcarnitine is an O-acylcarnitine having 3-hydroxybutyryl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +46878480,(S)-piperazine-2-carboxylic acid zwitterion is zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is a tautomer of a (S)-piperazine-2-carboxylic acid. +91850212,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-gucoopyranose units by (2->3), (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino pentasaccharide." +54676528,"Chromoxane cyanin R(3-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid." +24779028,1-icosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as icosanoyl (arachidyl) and tetradecanoyl (myristoyl) respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an icosanoic acid and a tetradecanoic acid. +5315615,"Rosmarinic acid is the 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. It has a role as a non-steroidal anti-inflammatory drug, an antioxidant, a serine proteinase inhibitor, a peripheral nervous system drug, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a polyphenol, a phenylpropanoid, a carboxylic ester and a monocarboxylic acid. It derives from a trans-caffeic acid. It is a conjugate acid of a rosmarinate." +13125087,Methyl 4-hydroxypiperidine-3-carboxylate is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol. +49792065,"Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has a role as an epitope." +3080879,Biocytinamide is an amino acid amide formed by amidation of the carboxy function of biocytin: a fluorogenic reagent for specific C-terminal labelling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions. It derives from a biocytin. +134160286,"6,6'-dithiodi[1-(alpha-D-galacturonosyloxy)hexane] is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide." +3035791,"Raphanusamic acid is a thiazolidinemonocarboxylic acid that is 2-thioxo-1,3-thiazolidine with the carboxy group located at position 4 (the R-enantiomer). It has a role as an Arabidopsis thaliana metabolite, a mouse metabolite and a xenobiotic metabolite." +16019973,13-hydroxydocosanoate is the conjugate base of 13-hydroxydocosanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It derives from a behenate. It is a conjugate base of a 13-hydroxydocosanoic acid. +4693933,"4-hydroxyphenylacetate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid." +122198214,"4-(acetylamino)-3-hydroxyphenyl sulfate is a phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate." +70698121,"Glyasperin F is a member of the class of 7-hydroxyisoflavones that consists of 2,3,3',4'-tetrahydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5, 5' and 7 and methyl groups at positions 2' and 2'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite." +72193734,3-oxooctanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxooctanedioic acid. It is a conjugate acid of a 3-oxooctanedioyl-CoA(5-). +10826328,(Z)-p-coumaroylagmatine is a p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. It derives from a cis-4-coumaric acid. It is a conjugate acid of a (Z)-p-coumaroylagmatine(1+). +6326975,Diphosphonate(2-) is a divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a diphosphonate(1-). +53262738,"Paraminabeolide D is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an ergostanoid, a withanolide, a secondary alcohol and a 3-oxo-Delta(1),Delta(4)-steroid." +44263365,5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-). +71728355,"Prunin 6''-O-gallate is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', and a (6''-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a gallate ester, a dihydroxyflavanone and a member of 4'-hydroxyflavanones." +122198188,"Wilforgine is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a member of furans, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid." +6992101,5-aminopentanoic acid zwitterion is zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a 5-aminopentanoic acid. +16655349,"Gypsosaponin C is a triterpenoid saponin with gypsogenic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane." +71533522,"4,4'-diapolycopen-4-oic acid is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a carboxy group. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 4,4'-diapolycopene. It is a conjugate acid of a 4,4'-diapolycopen-4-oate." +5460998,Catecholate(2-) is a phenolate anion that is the conjugate base of catecholate(1-). It has a role as a plant metabolite. It is a conjugate base of a catecholate(1-). +52929465,"1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linolenoyl and oleoyl respectively. It derives from an oleic acid and an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate(2-)." +7009558,Met-Tyr is a dipeptide formed from L-methionine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-methionine and a L-tyrosine. +6925656,Diphenate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of diphenic acid. It is a conjugate base of a diphenate(1-). +56600067,"Rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester, a diol, a triterpenoid saponin, a monosaccharide derivative and a beta-D-glucoside." +9577,"5-fluorotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a fluoro group. It is a tryptophan derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid." +25203672,2-oxido-5-methylquinone is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-5-methylquinone. +441375,"Paromomycin sulfate is an aminoglycoside sulfate salt resulting from the treatment of paromomycin with sulfuric acid. A broad-spectrum antibiotic, it is used for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It derives from a paromomycin." +5716902,"8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid is a carbocyclic fatty acid that is octanoic (caprylic) acid substituted at position 8 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group (the 1R,2R-diastereomer). It is a carbocyclic fatty acid, an oxo fatty acid and a monounsaturated fatty acid. It derives from an octanoic acid. It is a conjugate acid of an 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate." +192802,Beta-alaninamide is an amino acid amide compound consisting of propionamide having a 3-amino substituent. It is a conjugate base of a beta-alaninium amide. +440041,S-(5-deoxy-beta-D-ribos-5-yl)-L-homocysteine is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has a role as an Escherichia coli metabolite. It derives from a L-homocysteine. +134716627,4-O-beta-D-glucosyl-trans-caffeate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. It derives from a trans-caffeate. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-caffeic acid. +5459830,5-hydroxypentanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. It derives from a valerate. It is a conjugate base of a 5-hydroxypentanoic acid. +71464587,"Gadoteric acid is a gadolinium coordination entity consisting of DOTA in which the four amino groups are bound to a central gadolinium atom. It is used (as its meglumine salt) in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is a conjugate acid of a gadoterate." +157922,"Methyl 5-aminolevulinate is the methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It derives from a 5-aminolevulinic acid." +71768123,(+)-(S)-alapyridaine is an iminium betaine that is L-alanine in which the amino group is replaced by a 5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl moiety. It has a role as a flavouring agent. It derives from a L-alanine. +71728363,"Phe-Ala-Asp is a tripeptide composed of L-phenylalanine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-aspartic acid." +134716600,"Hapalindole is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has a role as a bacterial metabolite." +86289177,"(4Z,7Z,10Z,13Z,16Z)-docosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosapentaenoate and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid." +91742,"Diethofencarb is a carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a carbamate ester, an aromatic ether and a carbanilate fungicide. It derives from an aniline." +53477973,"1,2-dimyristoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are both myristoleoyl groups. It has a role as a mouse metabolite. It derives from a myristoleic acid." +104926,"Cyfluthrin is a carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an organofluorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid." +11027649,"2,3-dimyristoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as myristoyl (tetradecanoyl). It is a 2,3-diacyl-sn-glycerol and a tetradecanoate ester." +53262729,"Minabeolide 2 is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an acetate ester, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid." +442424,"Genipin is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent." +5460626,Hypobromite is a monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypobromous acid. +9863281,"Tryprostatin B is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a prenyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F." +25053147,"Cladoniamide A is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol." +439575,D-2-aminopentanoic acid is a 2-aminopentanoic acid that has R-configuration. It is a D-alpha-amino acid and a 2-aminopentanoic acid. It is an enantiomer of a L-2-aminopentanoic acid. +6834,"Brompheniramine is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines and an organobromine compound." +5460252,"N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn is an N(4)-glycosyl-L-asparagine in which the glycosyl component is specified as beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc. It is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It is a tautomer of a N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn zwitterion." +24778787,"1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid." +25256841,"Monodictyochromone A is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, a P450 inhibitor and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol and a chromanone." +439706,"Xanthopterin-B2 is a member of the class of pteridines that is 7,8-dihydropteridine-2,4(1H,3H)-dione carrying a lactoyl group at position 6. It has a role as an animal metabolite. It is a member of pteridines and a secondary alpha-hydroxy ketone. It derives from a rac-lactic acid." +54533348,L-threonyl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-threonyl-AMP(1-). +126480602,4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[di(2R)-1-glycerylphosphono]--N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-). +54147109,"3'-L-cysteinyl-AMP is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-cysteinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +5318096,"Quadrangularin A is an indane-derived stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and an antioxidant. It is a polyphenol, a stilbenoid and a member of indanes. It derives from a resveratrol." +11979046,Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp is a trisaccharide consisting of two beta-D-galactopyranose residues and an alpha-D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-lactose and a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose. +16680207,"Propyl dihydroferulate is a carboxylic ester that is the propyl ester of dihydroferulic acid. It is a carboxylic ester, an aromatic ester and a member of phenols. It derives from a 3-phenylpropionic acid." +73801,"Gallocyanin is an organic chloride salt composed of 1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a gallocyanin(1+)." +2795,"Clofedanol is a diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain. It has a role as an antitussive. It is a diarylmethane and a tertiary amino compound." +25229587,3-hydroxyicosanoyl-CoA is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxyicosanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxyicosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoyl-CoA(4-). +449278,1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium is a dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It is a dicarboxylic acid monoamide and a piperidinium ion. It derives from a glutaric acid. +139600859,"1-O-{4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +86289785,"Oscr#25 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of an oscr#25(1-)." +135956774,Inosine 3'-monophosphate is an inosine phosphate having a monophosphate group located at the 3'-position. It is an inosine phosphate and a purine ribonucleoside 3'-monophosphate. +99719,Ala-Asp is a dipeptide formed from L-alanyl and L-aspartic acid residues. It has a role as a metabolite. It is a conjugate acid of an Ala-Asp(1-). +71296153,"Ent-cassa-12,15-dien-3beta-ol is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 3beta has been replaced by a hydroxy group. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene." +67261902,"1,3,8-trihydroxy-4-methyl-2,7-diprenylxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol." +90532,Monohexyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. It derives from a hexan-1-ol. +16255,3-methylbutyl octanoate is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and an octanoic acid. +6398634,L-selenocysteinium is a selenocysteinium that has L configuration. It is a conjugate acid of a L-selenocysteine. It is an enantiomer of a D-selenocysteinium. +122391293,"(9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate is an octadecanoid anion that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, an octadecanoid anion, a polyunsaturated fatty acid anion and a lipid hydroperoxide. It is a conjugate base of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid." +22262443,2-hydroxyoctadecanal is a long-chain aldehyde that is octadecanal in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is a long-chain fatty aldehyde and a secondary alcohol. +44237117,9-[(methylthio)nonyl]thiohydroximic acid is a methyl sulfide that is nonylthiohydroximate in which one of the terminal methyl hydrogens has been replaced by a methylthio group. It is a thiohydroximic acid and a methyl sulfide. +439174,N-acetyl-D-glucosamine is the D isomer of N-acetylglucosamine. It has a role as a bacterial metabolite. It is a N-acetylglucosamine and a N-acetyl-D-hexosamine. +5460259,N-amidino-L-aspartate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of N-amidino-L-aspartic acid. It is a dicarboxylic acid dianion and a member of guanidines. It derives from a L-aspartate(2-). It is a conjugate base of a N-amidino-L-aspartic acid. +121225513,"1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone." +49852375,1-(L-norvalin-5-yl)pyrraline is an N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose. It is a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline. +13723970,13(R)-HODE is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(R)-HODE(1-). +11220228,"Sphinga-4E,8E-dienine is a sphingoid that is sphingosine having an additional trans-double bond at position 8. It has a role as a mouse metabolite. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,8E-dienine(1+)." +177491,L-homocysteic acid is a homocysteic acid with L-configuration. It has a role as a NMDA receptor agonist. It is an enantiomer of a D-homocysteic acid. +86289110,"(2S,3R)-capreomycidine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (2S,3R)-capreomycidine. It is a conjugate acid of a (2S,3R)-capreomycidine." +96009,4-hydroxyphenyl acetate is a phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. It has a role as a mouse metabolite. It is an acetate ester and a member of phenyl acetates. It derives from a hydroquinone. +155385,Propachlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and a monocarboxylic acid. +10655819,"Selina-4(15),7(11)-diene is a bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin. It derives from a hydride of a eudesmane." +5761,"Lysergic acid diethylamide is an ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. It has a role as a hallucinogen, a serotonergic agonist and a dopamine agonist. It is an ergoline alkaloid, an organic heterotetracyclic compound and a monocarboxylic acid amide. It derives from a lysergamide." +53262365,(S)-3-hydroxypalmitoyl-CoA(4-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxypalmitoyl-CoA. +24465,Tungstate is a divalent inorganic anion obtained by removal of both protons from tungstic acid. It is a divalent inorganic anion and a tungsten oxoanion. It is a conjugate base of a hydrogentungstate. +125132,Bis-tris propane is a water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 ℃. It has a role as a buffer. It derives from a member of tris. +71668360,1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl substituent is specified as lauroyl (dodecanoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a dodecanoate ester. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol(1-). +8853,Dodecamethylpentasiloxane is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +56927804,"N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-serine derivative." +49791979,L-glutamic 5-semialdehyde zwitterion is zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-glutamic 5-semialdehyde. +91849585,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched decasaccharide comprising six D-arabinofuranose and four mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl tetrasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue." +121225540,"1-O-[(9R,10S)-epoxystearoyl]-sn-glycero-3-phosphocholine is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine." +3037261,"(-)-chuangxinmycin is a thiinoindole that is 3,5-dihydro-2H-thiino[4,3,2-cd]indole which is substituted at positions 2 and 3 by carboxy and methyl groups, respectively (the 2R,3S diastereoisomer). It has a role as an EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor, an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a monocarboxylic acid, a thiinoindole and an indole alkaloid." +12053,2-phenylpropan-2-ol is a tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has a role as a Mycoplasma genitalium metabolite and a human xenobiotic metabolite. It is a tertiary alcohol and a member of benzyl alcohols. It derives from a hydride of a cumene. +6238,"17alpha-hydroxyprogesterone is a 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has a role as a metabolite, a progestin, a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone." +3080609,Dehydroglycine is a dehydroamino acid derived from glycine. It has a role as an Escherichia coli metabolite. It is a dehydroamino acid and an imine. It is a conjugate acid of a dehydroglycinate. It is a tautomer of a dehydroglycine zwitterion. +26218,Metavanadate is a vanadium oxoanion in which a central vanadium is divalently bound to two oxygens and monovalently bound to a hydroxide. +5288700,1D-myo-inositol 3-phosphate(2-) is the dianion of 1D-myo-inositol 3-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 3-phosphate. +45273081,"Lucensimycin E is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an organic heterotetracyclic compound, an oxaspiro compound, a dicarboxylic acid, an acetate ester, a ketolactone, a member of acetamides and an organic sulfide." +444200,Alpha-D-fucose is a D-fucopyranose having alpha-configuration at its anomeric centre. It has a role as an allergen. It is an enantiomer of an alpha-L-fucose. +175967,"Mesotrione is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a C-nitro compound, an aromatic ketone and a beta-triketone. It derives from a benzophenone." +5282350,Delta-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has a role as a plant metabolite and a NF-kappaB inhibitor. It is a tocotrienol and a vitamin E. +122391341,"(4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid." +23699544,"Azilsartan kamedoxomil is an organic potassium salt that is the monopotassium salt of azilsartan medoxomil. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an antihypertensive agent and an angiotensin receptor antagonist. It contains an azilsartan medoxomil(1-)." +72193744,"(R)-2-hydroperoxy-alpha-linolenate is a hydroperoxy fatty acid anion that is the conjugate base of (R)-2-hydroperoxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyoctadecatrienoate, a hydroperoxy polyunsaturated fatty acid anion and a (2R)-2-hydroperoxy fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroperoxy-alpha-linolenic acid." +71627246,1-linoleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linoleoyl-sn-glycerol 3-phosphate. +11633321,"Halosterol B is a 3beta-hydroxy steroid that is (3beta)-stigmasta-4,6-diene-3-ol with an additional hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3beta-hydroxy steroid. It derives from a hydride of a stigmastane." +11446296,"2-methylene-1,4-butanediol is a glycol that is 1,4-butanediol substituted at position 2 by a methylidene group. It is a glycol, a primary allylic alcohol and a homoallylic alcohol." +86289078,Dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of benzodioxoles. +254155,"2,4-dihydroxy-5,6-dimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 5 and 6 have been replaced by methyl groups. It has a role as a Penicillium metabolite." +71464526,"Ala-Trp-Asn-Asp is a tetrapeptide composed of L-alanine, L-tryptophan, L-asparagine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan, a L-asparagine and a L-aspartic acid." +79764,3-(trimethylsilyl)propionic acid is an organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is an organosilicon compound and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(trimethylsilyl)propionate. +135911934,"N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate is a C-glycosyl compound that is N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline carrying a single monophospate substituent at position 5'. It is a tetrahydropterin, a ribose monophosphate and a C-glycosyl compound. It is a conjugate acid of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-)." +126843455,"Alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative." +72193756,"(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA(4-)." +52923850,"1-eicosyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:3 in which the alkyl and acyl groups specified at positions 1 and 2 are eicosyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-40:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid." +440999,N-(aminomethyl)urea is a member of the class of ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is a conjugate base of a N-(ammoniomethyl)urea. +91825592,"Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue." +86289343,"17-O-acetylnorajmaline(1+) is an indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 17-O-acetylnorajmaline." +5323714,"Furazolidone is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antitrichomonal drug, an antiinfective agent and an antibacterial drug. It is a member of oxazolidines and a nitrofuran antibiotic." +8376,"2,4,6-trinitrotoluene is a trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene." +86289556,"Vasotocin is a heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has a role as an animal metabolite. It is a heterodetic cyclic peptide and a peptide hormone." +12315507,"Shionone is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone." +92136144,"6-deoxy-6-sulfo-D-gluconate(2-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 6-deoxy-6-sulfo-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-gluconic acid." +440744,5-hydroxy-N-formylkynurenine is a non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent. It has a role as a human metabolite. It derives from a 5-hydroxykynurenine and a N-formylkynurenine. +91846235,"3-O-[(R)-lactoyl]-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-3-O-[(R)-lactoyl]-beta-D-Glcp-(1->4)-D-GlcpNAc is an amino tetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is an amino tetrasaccharide and a member of acetamides." +14122923,"Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and a carbohydrate acid derivative." +135398661,3-methyladenine is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor. +14253341,Gamma-Glu-Abu is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of 2-aminobutyric acid. It is a conjugate acid of a gamma-Glu-Abu(1-). +151011,"2-hydroxy-1,4-benzoquinone is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has a role as a mouse metabolite. It is a conjugate acid of a 3,6-dioxocyclohexa-1,4-dien-1-olate." +56675920,"({6-[4-(methylsulfanyl)phenyl]thieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetic acid is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a thienopyrimidine, an aryl sulfide, a monocarboxylic acid and a sulfur-containing carboxylic acid." +135398628,Guanosine 3'-diphosphate 5'-triphosphate hexaanion is a ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate(7-). +71581022,Octacosanoyl-CoA is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octacosanoic acid (montanic acid). It derives from an octacosanoic acid. It is a conjugate acid of a montanoyl-CoA(4-). +12445034,"8-hydroxy-alpha-humulene is a sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8). It is a sesquiterpenoid and a secondary alcohol. It derives from a hydride of a humulane." +68721301,"2-(p-coumaroyl)malic acid is a carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid, a carboxylic ester and a member of phenols. It derives from a 4-coumaric acid and a malic acid." +5460277,6-aminopenicillanate is a penicillinate anion. It is a conjugate base of a 6-aminopenicillanic acid zwitterion. It is a conjugate acid of a 6-aminopenicillanic acid. +71448933,Ursodeoxycholoyl-CoA is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. It derives from an ursodeoxycholic acid. It is a conjugate acid of an ursodeoxycholoyl-CoA(4-). +23584684,"Jaspamide F is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound." +154575,"Piclamilast is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-(cyclopentyloxy)-4-methoxybenzoic acid with the primary amino group of 3,5-dichloropyridin-4-amine. It has a role as a phosphodiesterase IV inhibitor, an anti-asthmatic drug, a bronchodilator agent and an anti-inflammatory agent. It is a monocarboxylic acid amide, a member of benzamides, a chloropyridine and an aromatic ether." +71306343,Cobalt(II)-factor III is a metalloporphyrin obtained by formal dehydrogenation across positions 7 and 8 of cobalt-precorrin-3. It is a metalloporphyrin and a cobalt corrinoid. It is a conjugate acid of a cobalt(II)-factor III(8-). +23421207,Cytidine 2'-phosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cytidine 2'-phosphate. +119473,"Muricholic acids is a group of trihydroxy-5beta-cholanic acids that are the 6,7-diastereoisomers of 3alpha,6,7-trihydroxy-5beta-cholan-24-oic acid. It is a 3alpha-hydroxy steroid, a bile acid, a 6-hydroxy steroid, a 7-hydroxy steroid, a trihydroxy-5beta-cholanic acid and a C24-steroid." +53480922,2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a plant metabolite. It is a lysophosphatidylethanolamine 16:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a hexadecanoic acid. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion. +15316212,"1-hydroxy-5-phenyl-3-pentanone is a beta-hydroxy ketone that is pentan-3-one with a hydroxy group at position 1 and a phenyl group at position 5. Isolated from the edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress-dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a beta-hydroxy ketone and a primary alcohol." +91825559,"(20R)-28-hydroxylupen-30-al-3-one is a pentacyclic triterpenoid that is lupan-30-al with a hydroxy substituent at position 28 and an oxo group at position 3 (the 20R stereoisomer). Isolated from Acacia mellifera, it exhibits cytotoxicity activity against the NSCLC-N6 cell line, derived from a human non-small-cell bronchopulmonary carcinoma. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol and an aldehyde. It derives from a hydride of a lupane." +24892719,"Dolichol is any one of a group of prenol derivatives made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group, with the three isoprene units at the distal end trans-linked. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an isoprenoid and a polyprenol." +53262341,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a seven-membered glucosamine oligosaccharide made up from one glucose, one fucose, two glucosamine and three galactose units in a linear sequence, linked as shown." +6992643,Phe-Asp is a dipeptide formed from L-phenylalanine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid. +54690914,"5-(2'-carboxyethyl)-4,6-dihydroxypicolinate is an oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid." +52921648,"Beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp is a tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose. It has a role as a carbohydrate allergen." +76969815,"(S)-oxpoconazole is a {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone that is the (S)-enantiomer of oxpoconazole. It is a conjugate base of a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole." +657361,Chlorpromazine hydrochloride is the hydrochloride salt of chlorpromazine. It has a role as a phenothiazine antipsychotic drug and an anticoronaviral agent. It is a member of phenothiazines and a hydrochloride. It contains a chlorpromazine. +131708294,"Pseudolaratriene is a bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin." +46891774,C20 sphinganine 1-phosphate is the phosphosphingolipid that is the phosphate ester of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate acid of a C20 sphinganine 1-phosphate(1-). +56927943,"9beta-pimara-7,15-dien-19-ol is a pimarane diterpenoid that is pimarane which has been dehyrogenated to introduce double bonds at positions 7-8 and 15-16, which has a beta-hydrogen in place of an alpha-hydrogen at position 9, and in which one of the hydrogens of the beta-methyl group at position 4 has been replaced by a hydroxy group. It is a pimarane diterpenoid and a primary alcohol." +49852355,(R)-carnitinyl-CoA(3-) is an acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups. It is a conjugate base of a (R)-carnitinyl-CoA betaine. +10413,"4-hydroxybutyric acid is a 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has a role as a general anaesthetic, a GHB receptor agonist, a sedative and a neurotoxin. It is a 4-hydroxy monocarboxylic acid and a hydroxybutyric acid. It derives from a butyric acid. It is a conjugate base of a 4-hydroxybutyrate." +45266720,ADP-D-ribose 2'-phosphate(4-) is tetraanion of ADP-D-ribose 2'-phosphate. It has a role as a human metabolite. It is a conjugate base of an ADP-D-ribose 2'-phosphate. +136262916,Mo(VI)-molybdopterin cytosine dinucleotide is a molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. +22053264,4-phenylbutyrate is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid. +53354909,"Pisonianone is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2'. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 2'-hydroxyisoflavones, a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone." +26623,"Mercury(2+) is a divalent metal cation, a mercury cation and a monoatomic dication. It has a role as an Escherichia coli metabolite." +12443009,"Sterculynic acid is a long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has a role as a mitogen. It is a cyclopropenyl fatty acid, an acetylenic fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and a terminal acetylenic compound." +11877115,Gibberellin A1(1-) is conjugate base of gibberellin A1. It has a role as a human metabolite. It is a conjugate base of a gibberellin A1. +59385584,"4(S)-hydroperoxy-17(R)-hydroxydocosahexaenoic acid is a hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17R-position. It has a role as a metabolite. It is a hydroperoxy fatty acid and a hydroxydocosahexaenoic acid." +439881,O-carbamoyl-L-serine is a non-proteinogenic L-alpha-amino acid that is the O-carbamoyl derivative of L-serine. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It is a tautomer of an O-carbamoyl-L-serine zwitterion. +44575671,"Halistanol sulfonic acid F is a steroid sulfate with anti-HIV activity. It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate F(3-)." +5460265,"Arachidonate is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It derives from an 11-HPETE(1-). It is a conjugate base of an arachidonic acid." +145944453,Ilicicolin A epoxide(1-) is i have included the stereoconfiguration seen in fig. 2 of pmid:30952781 even though I cannot find direct evidence for it. I think it is based on compound 10. Please update the structure according to the evidence you trust. +25246295,"4,4'-diaponeurosporenoate is a monocarboxylic acid anion that is the conjugate base of 4,4'-diaponeurosporenoic acid, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of a 4,4'-diaponeurosporenoic acid." +11215,"2,3,3-trimethylpentane is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound." +5591,"Troglitazone is a member of chromanes and a thiazolidinone. It has a role as a hypoglycemic agent, an antioxidant, a vasodilator agent, an anticonvulsant, an anticoagulant, a platelet aggregation inhibitor and an antineoplastic agent." +53262383,"2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-) is an organophosphate oxoanion obtained by removal of the protons from the carboxy and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid." +5249877,Carteolol(1+) is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of a carteolol. +6228,"N,N-dimethylformamide is a member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has a role as a polar aprotic solvent and a hepatotoxic agent. It is a volatile organic compound and a member of formamides. It derives from a formamide." +71306344,17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside is a steroid glucosiduronic acid that consists of 17alpha-estradiol having beta-glucuronyl and alpha-N-acetylglucosaminyl residues attached via glycosidic linkages at positions 3 and 17 respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate. +23691043,Clorazepate monopotassium is the potassium salt of clorazepic acid. It has a role as an anxiolytic drug and a prodrug. It contains a clorazepic acid anion. +8209,"Tetradecan-1-ol is a long-chain fatty alcohol that is tetradecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol, a fatty alcohol 14:0 and a primary alcohol." +25201153,5-diphospho-1D-myo-inositol pentakisphosphate(13-) is fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-diphospho-1D-myo-inositol pentakisphosphate. +65359,Glutathione disulfide is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-). +53354921,"(-)-duryne B is an enyne that is (4E,15Z,28E)-dotriaconta-4,15,28-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoiosmer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound." +53356742,"Ins-1-P-Cer(t20:0/24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid." +126456548,Biliverdin beta(2-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of biliverdin beta; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a biliverdin beta. +10334054,"Karalicin is a pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a monomethoxybenzene, a triol, an acetate ester and a pentitol derivative." +12723731,Hydroxy(phenyl)2-thienylacetic acid is a 2-hydroxy monocarboxylic acid that is phenylacetic acid bearing hydroxy and 2-thenyl substituents at position 2. It has a role as a hapten. It is a member of thiophenes and a 2-hydroxy monocarboxylic acid. It derives from an acetic acid. +14305,"5,6,7,8-tetrahydro-2-naphthol is a member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group." +52937072,"(-)-microdiplodiasolol is a member of the class of xanthones that is 4a,9a-dihydro-1H-xanthene-2,9-dione substituted by hydroxy groups at positions 1, 8 and 9a, a methoxy group at position 4 and methyl groups at positions 4a and 6 (the 1S,4aS,9aS stereoisomer). Isolated from Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a member of phenols, an enol ether, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone." +86289935,Ovothiol B zwitterion is an L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol B. +16133798,"Astressin is a 30-membered homodetic cyclic peptide comprising the sequence D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Nle-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Glu-Ala-His-Lys-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2 cyclised by an amide bridge, formed by condensation of the side-chain carboxy group of the Glu residue at position 19 and the side-chain amino group of the Lys residue at position 22. It has a role as a corticotropin-releasing factor receptor antagonist and a neuroprotective agent. It is a homodetic cyclic peptide and a polypeptide." +72193745,"DTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose." +91850056,"Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages." +520384,"Beta-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has a role as a plant metabolite. It is a thujene and a polycyclic olefin." +25245426,Oleoyl-CoA(4-) is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleoyl-CoA. +91666410,1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate. +22495148,(E)-dodec-2-enoate is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an unsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a trans-2-dodecenoic acid. +493570,"Riboflavin is d-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. It has a role as a photosensitizing agent, a metabolite, a B vitamin, a food colouring, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a riboflavin(1-)." +72551565,"3,12-dihydroxylaurate is an omega-hydroxy fatty acid anion that is the conjugate base of 3,12-dihydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3,12-dihydroxylauric acid." +5282230,"Tranilast is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has a role as an anti-asthmatic drug, a nephroprotective agent, an anti-allergic agent, a calcium channel blocker, an antineoplastic agent, an aryl hydrocarbon receptor agonist and a hepatoprotective agent. It is a member of cinnamamides, a dimethoxybenzene, an amidobenzoic acid and a secondary carboxamide. It derives from an anthranilic acid." +132472362,4-aminobutyl alpha-L-fucopyranoside is a glycoside that is alpha-L-fucose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the alpha-fucosyl glycoside (AFG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an allergen. It derives from an alpha-L-fucose. +99463,N-hexanoylglycine is an N-acylglycine in which the acyl group is specified as hexanoyl. It has a role as a metabolite. It is a conjugate acid of a N-hexanoylglycinate. +10235,"Cytisine is an organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterotricyclic compound, a secondary amino compound, a lactam and a bridged compound." +25245418,L-selenocysteine zwitterion is zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-selenocysteine. +6928497,(R)-3-(acetylthio)isobutyric acid is a monocarboxylic acid that is isobutyric acid in which a hydrogen of one of the methyl groups has been replaced by an acetylthio group (the R enantiomer). It is an important intermediate for the preparation of various angiotensin-converting enzyme inhibitors such as captopril and alacepril. It is a monocarboxylic acid and a thioacetate ester. +53754685,Lys-GalA is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has a role as an epitope. +259381,"Norfentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide." +5459765,"Propynoate is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is a monocarboxylic acid anion, an acetylenic fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a propynoic acid." +6049,"Ethylenediaminetetraacetic acid is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-)." +5280459,"Quercitrin is a quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as an antioxidant, an antileishmanial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-rhamnoside and a quercetin O-glycoside. It is a conjugate acid of a quercitrin-7-olate." +53477571,"N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-26-(indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide." +56927755,3-dehydro-L-erythrose 4-phosphate is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. It is a ketoaldose phosphate and an aldehyde. It derives from a L-erythrose. +53239714,Alpha-D-GalpNAc-(1->4)-beta-D-Galp is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative. +5320083,"Glycyrol is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It derives from a coumestan." +21582935,Rubiarbonol F is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid and a pentol. +25200601,S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-) is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a thioester. It is a conjugate base of a S-methyl 3-phospho-1-thio-D-glycerate. +6452863,(R)-nefopam hydrochloride is a hydrochloride obtained by reaction of (R)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (R)-nefopam(1+). It is an enantiomer of a (S)-nefopam hydrochloride. +159657,3-methyl-L-tyrosine is a tyrosine derivative that is L-tyrosine in which the hydrogen at position 3 on the phenyl ring is replaced by a methyl group. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-methyl-L-tyrosine zwitterion. +5484006,"Quercetin 3-O-beta-D-glucofuranoside is a quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage. It has a role as a metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a monosaccharide derivative and a tetrahydroxyflavone." +667490,Purine-6-thiol is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine. +90479,"Isocarbophos is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It derives from an isopropyl salicylate." +11247668,"Tanariflavanone D is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a 6-hydroxy-3,7-dimethylocta-2,7-dienyl group at position 6. Isolated from Macaranga tanarius, it exhibits antineoplastic and radical scavenging activities. It has a role as a metabolite, a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones." +49866209,"Grixazone B is a cysteine derivative that is the S-(2-amino-8-carboxy-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a cysteine derivative, a N-acetyl-amino acid, a phenoxazine and a L-cysteine derivative. It is a conjugate acid of a grixazone B(2-)." +91972305,(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate is a C81 alpha-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid. +6426851,O-isovalerylcarnitine is a C5-acylcarnitine having isovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from an isovaleric acid. +5459945,L-rhamnulose 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a L-rhamnulose 1-phosphate. +12305976,"Isopimarane is a carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is a diterpene, a terpenoid fundamental parent and a carbotricyclic compound." +65517,"7alpha-hydroxydehydroepiandrosterone is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as an estrogen, an anti-inflammatory agent, an antioxidant, a rat metabolite and a human xenobiotic metabolite. It is a 17-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, an androstanoid and a 7alpha-hydroxy steroid. It derives from a dehydroepiandrosterone." +10748327,"Ossamycin is a macrolide antibiotic that was originally isolated from the culture broths of Streptomyces hygroscopicus var. ossamyceticus. It has a role as an antineoplastic agent and a bacterial metabolite. It is a macrolide antibiotic, a spiroketal, a cyclic hemiketal, a secondary alcohol, a tertiary alcohol and an organic heterotetracyclic compound." +474760,"UK-3A is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-pyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide." +15817006,"2,5-diiodo-L-histidine is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions 2- and 5(4). It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative." +876160,"Isoeugenol acetate is a phenylpropanoid that is the acetate ester of trans-isoeugenol. It is a phenylpropanoid, a monomethoxybenzene and a member of phenyl acetates. It derives from a trans-isoeugenol." +12599,2'-deoxyadenosine 5'-monophosphate is a purine 2'-deoxyribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a 2'-deoxyadenosine 5'-monophosphate(2-). +91825680,"3-[(2-aminoethyl)thio]-1-azabicyclo[3.2.0]heptan-7-one is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-aminoethyl)thio group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound." +5283129,"Delta(6)-trans-12-epi-leukotriene B4 is a leukotriene that is the 6-trans,12S-isomer of leukotriene B4. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a Delta(6)-trans-12-epi-leukotriene B4(1-)." +10194,"2,4,6-trimethylbenzoic acid is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate." +24433,"Butyl anthranilate is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties. It has a role as a flavouring agent, an insect repellent, a fragrance and a plant metabolite. It is a benzoate ester and a substituted aniline. It derives from an anthranilic acid and a butan-1-ol." +70679108,N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +25137916,YoYo-3 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-3(4+). +53480934,"2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid." +447153,"2,3-difluorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols." +86289457,"14(S)-HPDHE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14(S)-HPDHE." +70678713,"Adxanthromycin A is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, an alpha-D-galactoside, a dicarboxylic acid, a member of phenols and a monosaccharide derivative." +10322912,"Jolkinol A is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is an epoxide, a lathyrane diterpenoid and a cinnamate ester." +122198189,"2-O-deacetyleuonine is a dihydroagarofuran sesquiterpenoid with formula C36H45NO17 that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a bridged compound and a sesquiterpene alkaloid." +757,Glycolic acid is a 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has a role as a metabolite and a keratolytic drug. It is a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from an acetic acid. It is a conjugate acid of a glycolate. +3114,"Disopyramide is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of pyridines and a tertiary amino compound." +25245811,5-amino-5-deoxy-3-dehydroshikimic acid zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid. +3496440,"2-[1-(p-chlorophenyl)ethyl]-4,6-dinitrophenol is a member of the class of phenols that is 2,4-dinitrophenol which is substituted at position 6 by a 1-(p-chlorophenyl)ethyl group. A metaquinone-8 inhibitor. It has a role as a quinol oxidation site inhibitor. It is a C-nitro compound, a member of phenols and a member of monochlorobenzenes." +134160375,20-hydroxyicosanoate is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 20-hydroxyicosanoic acid. The major species at pH 7.3. It is a conjugate base of a 20-hydroxyicosanoic acid. +5831,"Carbachol is an ammonium salt and a carbamate ester. It has a role as a nicotinic acetylcholine receptor agonist, a muscarinic agonist, a non-narcotic analgesic, a cardiotonic drug and a miotic." +16760563,"Microcystin LF is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-phenylalanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic." +5385192,5-hydroxyxanthotoxin is a member of the class of psoralens that is xanthotoxin substituted by a hydroxy group at position 5. It has a role as a metabolite. It derives from a methoxsalen. It is a conjugate acid of a 5-hydroxyxanthotoxin(1-). +101932808,"3'-(N-formyl-L-methionyl)-AMP is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of N-formyl-L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a N-formyl-L-methionine." +6445537,(E)-4-oxonon-2-enal is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has a role as a human metabolite. It is an enal and an enone. +439579,"L,L-homocystine is a homocystine in which both chiral centres have L configuration. It derives from a L-homocysteine. It is a tautomer of a L,L-homocystine zwitterion." +25246208,(KDO)-lipid IVA(5-) is (KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group. It is the major species at pH 7.3. It is a conjugate base of a (KDO)-lipid IVA. +70678844,"Alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol." +70333,"4,6,8-trimethylazulene is a member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has a role as a metabolite. It derives from a hydride of an azulene." +15081535,Lathosterone is a cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group. It is a 3-oxo Delta(7)-steroid and a cholestanoid. +9549262,UDP-alpha-D-galactose(2-) is a UDP-D-galactose(2-) in which the anomeric centre of the galactose moiety has alpha-configuration. It is an UDP-D-galactose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-galactose. +45480590,Alpha-D-Galp-(1->3)-beta-D-Manp is an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has a role as an epitope. +21650627,Bromosuccinate is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy goups of bromosuccinic acid. It derives from a succinate(2-). It is a conjugate base of a bromosuccinic acid. +5459883,2-oxooctadecanoate is a 2-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 2-oxooctadecanoic acid (stearic acid). The major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 2-oxooctadecanoic acid. +9543218,Perillyl-coenzyme A is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has a role as a mouse metabolite. It derives from a perillic acid. +3033836,"Octadecanoate is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid." +70923,"N(6)-formyl-L-lysine is a non-proteinogenic L-alpha-amino acid that is the N(6)-formyl derivative of L-lysine. It is a non-proteinogenic L-alpha-amino acid, a member of formamides and a N(6)-acyl-L-lysine." +86583346,"Hygrolidin is a macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a macrolide, a cyclic hemiketal, a member of oxanes, a secondary alcohol, an enoate ester, an alpha,beta-unsaturated monocarboxylic acid and an ether." +10583108,"2-deoxy-scyllo-inosose is a tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). It derives from a scyllo-inositol." +52931123,"N-docosanoyl-(4E,14Z)-sphinga-4,14-dienine is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a docosanoic acid." +16019980,1-arachidonoyl-sn-glycerol is a 1-acyl-sn-glycerol where arachidonoyl forms the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-arachidonoylglycerol. It is an enantiomer of a 3-arachidonoyl-sn-glycerol. +126843477,"Deoxycholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of deoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a deoxycholic acid. It is a conjugate acid of a deoxycholic acid 24-O-(beta-D-glucuronide)(1-)." +31386,Diphenyl sulfone is a sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has a role as a plant metabolite. +70678766,"FR901463 is a cyclic hemiketal isolated from the fermentation broth of Pseudomonas sp.no.2663. It displays potent cytotoxic activity against human tumour cells. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, an organochlorine compound, a member of pyrans and a monocarboxylic acid amide." +17507,"2,5-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group. It has a role as a metabolite. It is a dihydroxybenzenesulfonic acid and a member of hydroquinones. It derives from a hydroquinone." +9843089,"Mavacoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, an organofluorine compound and a member of pyrazoles." +68896331,"GW 501516 sulfone is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516 sulfoxide and a GW 501516." +137333861,"3beta-hydroxy-24-methylene-9beta-9,19-cyclolanostan-28-al is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. It is a member of phytosterols, a pentacyclic triterpenoid, a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a lanostane sterol. It derives from a 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol." +16938,Nile blue A is an organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy. It has a role as a fluorochrome and a histological dye. It contains a nile blue(1+). +91853960,Beta-D-GlcpNAc-(1->2)-beta-D-Galp is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residuces linked in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose. +70787,"2-polyprenylphenol is a member of the class of phenols that is phenol in which the hydrogen at position 2 is replaced by a polyprenyl group. It is a member of phenols, an olefinic compound and a polymer." +72193644,"2''-O-(4-sinapoylarabinosyl)isoscoparin is a trihydroxyflavone that is the 4'''-O-sinapoyl derivative of isoscoparin 2''-O-arabinoside. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound, a disaccharide derivative and a cinnamate ester. It derives from an isoscoparin and a trans-sinapic acid." +5460622,Dihydrogenphosphite is a monovalent inorganic anion obtained by deprotonation of phosphorous acid. It is a phosphite ion and a monovalent inorganic anion. It is a conjugate base of a phosphorous acid. It is a conjugate acid of a hydrogenphosphite. +12424886,Mesylmethyl(benzyl)sulfone is a member of the class of benzenes that is benzene substituted by a [(methanesulfonyl)methanesulfonyl]methyl group. It has a role as a metabolite. It is a sulfone and a member of benzenes. +31398,N-chlorosuccinimide is a five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. It is a pyrrolidinone and a dicarboximide. It derives from a succinimide. +119058136,"[4)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated polysaccharide of Streptococcus suis serotype 1/2." +11247802,"Fumiquinazoline A is a fumiquinazoline that consists of imidazoindole and pyrazinoquinazoline units connected by a methylene group. It is a fumiquinazoline, an imidazoindole and a pyrazinoquinazoline." +10965117,Keto-L-tagatose is the straight-chain keto form of L-tagatose. It has a role as a bacterial xenobiotic metabolite. It is an enantiomer of a keto-D-tagatose. +21145098,"2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate is the conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organochlorine compound. It derives from a but-2-en-4-olide. It is a conjugate base of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid." +1745308,N-carbamoyl-L-methionine is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a N-carbamoyl-L-alpha-amino acid and a L-methionine derivative. It is a conjugate acid of a N-carbamoyl-L-methioninate. It is an enantiomer of a N-carbamoyl-D-methionine. +23652018,"Tensyuic acid E is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 7-(methoxycarbonyl)heptanyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid." +118797954,N-hexacosanoyl-14-methylhexadecasphinganine is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid. +135884481,GDP(2-) is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate base of a GDP. It is a conjugate acid of a GDP(3-). +6826,"Methyl N-methylanthranilate is a methyl ester resulting from the formal condensation of the carboxy group of N-methylanthranilic acid with methanol. It has a role as a fungal metabolite, a plant metabolite and an animal metabolite. It is a benzoate ester, a methyl ester, a secondary amino compound and a substituted aniline. It derives from a N-methylanthranilic acid." +131708353,"2-hydroxy-3-methyldodecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methyldodecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methyldodecanoyl-CoA(4-)." +78360,15-hydroxypentadecanoic acid is an omega-hydroxy-long-chain fatty acid that is pentadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a pentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoate. +9915743,"Neratinib is a quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines and a nitrile." +24848321,Bupivacaine(1+) is a racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It contains a levobupivacaine(1+) and a dextrobupivacaine(1+). It is a conjugate acid of a bupivacaine. +10149453,"Gerfelin is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 2,3-dihydroxy-5-methylphenoxy group. It has a role as an EC 2.5.1.29 (geranylgeranyl diphosphate synthase) inhibitor and a metabolite. It is a member of benzoic acids, a member of catechols and an aromatic ether." +70678791,"Beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)." +10379,Indophenol is a quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has a role as a dye. +6857450,L-idaric acid is the L-enantiomer of idaric acid. It is a conjugate acid of a L-idarate(1-). It is an enantiomer of a D-idaric acid. +20039,"2',3'-dideoxyadenosine is a purine 2',3'-dideoxyribonucleoside in which the nucleobase component is specified as adenine. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a purine 2',3'-dideoxyribonucleoside and a member of adenosines." +3143038,N-benzyloxycarbonylglycinate is an N-acylglycinate that is the conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3. It is a conjugate base of a N-benzyloxycarbonylglycine. +16127569,"Notoamide E is a pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a pyranoindole. It derives from a notoamide S." +1549097,"3-sulfino-L-alanine(1-) is an alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-sulfino-L-alanine. It is a conjugate acid of a 3-sulfinato-L-alaninate(2-)." +24883442,Lavandulyl diphosphate is the O-diphospho derivative of lavandulol. It derives from a lavandulol. It is a conjugate acid of a lavandulyl diphosphate(3-). +2784,"Clidinium is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium ion, a carboxylic ester and an organic cation. It derives from a benzilic acid and a 3-quinuclidinol." +70679120,12-O-acetyldigoxin is a cardenolide glycoside that is the 12-acetate of digoxin. It is a cardenolide glycoside and an acetate ester. It derives from a digoxin. +129626729,2-hydroxydecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydecanoic acid. It is a conjugate acid of a 2-hydroxydecanoyl-CoA(4-). +102396,Durazol blue 4R is an organic sodium salt resulting from the formal condensation of Durazol blue 4R (acid form) with three equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Durazol blue 4R(3-). +448758,Alpha-D-kanosamine(1+) is an organic cation obtained by protonation of the amino group of alpha-D-kanosamine. It is an organic cation and a primary ammonium ion. It is a conjugate acid of an alpha-D-kanosamine. +5371562,"Monocrotophos is an alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a dialkyl phosphate, an organophosphate insecticide, an alkenyl phosphate and a monocarboxylic acid amide." +53356757,"Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-)." +25073193,"Resolvin D6 is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid." +7018836,Gly-Gln zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Gln. It is a tautomer of a Gly-Gln. +39040,"Tricyclazole is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a conjugate base of a 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium." +23657816,"2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine is a N-glycosyl compound, a ribose monophosphate and a carboxamidine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine." +150610,"Ertapenem is meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It has a role as an antibacterial drug. It is a carbapenemcarboxylic acid and a pyrrolidinecarboxamide. It is a conjugate acid of an ertapenem(1-)." +44602471,"Genistein 4',7-disulfate is a bisulfonated derivative of genistein. It derives from a genistein. It is a conjugate acid of a genistein 4',7-disulfate(2-)." +52924880,"1-icosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as icosanoyl (arachidoyl) and hexadecanoyl (palmitoyl) respectively. It has a role as a mouse metabolite and a rat metabolite. It is a phosphatidylethanolamine 36:0 and a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid and a hexadecanoic acid." +53480473,"1-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 22:5 in which the acyl group at position 1 is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid." +61853,Hexachloropalladate(2-) is a perchlorometallate anion having six chlorines and palladium(IV) as the metal component. It is a perchlorometallate anion and a palladium coordination entity. +5283039,"13,14-dihydro-15-keto-PGF2alpha is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a ketone. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF2alpha(1-)." +46173750,Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-). +440596,10-hydroxydihydrosanguinarine is a benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It derives from a hydride of a sanguinarine. +71668295,1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a lysophosphatidyl-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. It is a conjugate base of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. +71296201,"2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)." +12302172,Butirosin B is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a butirosin B(4+). +7014883,Ala-Gln zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gln. It is a tautomer of an Ala-Gln. +56927746,Pentalen-13-ol is a tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. It is a primary alcohol and a sesquiterpenoid. It derives from a pentalenene. +25023212,"Apratoxin E is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton with a double bond in the polyketide unit. It is isolated from Lyngbya bouillonii and exhibits cytotoxic activity against several cancer cell lines derived from colon, cervix, and bone. It has a role as a metabolite and an antineoplastic agent." +4912,"Probucol is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an antilipemic drug. It is a dithioketal and a polyphenol." +72715801,N-2-hydroxypalmitoylsphingosine is a 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxypalmitoyl. It has a role as a mouse metabolite. It derives from a 2-hydroxyhexadecanoic acid. +53297392,"Aclacinomycin Y is an anthracycline antibiotic that is aclacinomycin A in which the ketone function on the trisaccharide fragment has undergone 2,3-dehydrogenation to afford the corresponding enone. It has a role as an antimicrobial agent and a metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a tertiary alcohol, a trisaccharide derivative, an enone, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y zwitterion." +16061086,"(5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate." +185861,D-homocysteic acid is a homocysteic acid with D-configuration. It has a role as a metabotropic glutamate receptor agonist. It is an enantiomer of a L-homocysteic acid. +16086522,"Wilforidine is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and a human xenobiotic metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid." +643497,(R)-(+)-sulpiride is an optically active form of sulpiride having (R)-configuration. The active enantiomer of the racemic drug sulpiride. It is an enantiomer of a (S)-(-)-sulpiride. +442399,"Solavetivone is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has a role as a phytoalexin and a plant metabolite. It is a spiro compound, a sesquiterpenoid and a cyclic ketone." +222528,"Deoxycholic acid is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a deoxycholate." +3084313,Dihydro-beta-ergocryptine is beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from a beta-ergocryptine. It derives from a hydride of an ergotaman. +129320266,"(2R,5S)-2,5-diammoniohexanoate is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of a (2R,5S)-2,5-diaminohexanoic acid." +6449839,"20-oxoleukotriene B4 is a leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has a role as a metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a hydroxyaldehyde, a polyunsaturated fatty acid, a long-chain fatty acid and an omega-oxo fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 20-oxoleukotriene B4(1-)." +91848742,Beta-L-Fucp-(1->2)-beta-D-Glcp is a glycosylglucose consisting of an beta-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and a beta-L-fucose. +137399,"Bianfugenine is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has a role as a plant metabolite, a platelet aggregation inhibitor and an antineoplastic agent. It is an isoquinoline alkaloid, a polyether, an aromatic ether, a cyclic ketone, an aromatic ketone and an organic heterotetracyclic compound." +91825668,"(11E,13Z)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11E,13Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11E,13Z)-octadecadienoyl-CoA." +439649,2-ureidoglycine is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion. +65463,"Buclizine dihydrochloride is a hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride. It has a role as a central nervous system depressant, a local anaesthetic, a histamine antagonist, a cholinergic antagonist and an antiemetic. It contains a buclizine(2+)." +135499520,9-beta-D-arabinofuranosylguanine is a purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It is a beta-D-arabinoside and a purine nucleoside. +6852393,"5alpha-androst-16-en-3-one is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has a role as a pheromone and a mammalian metabolite. It is a 3-oxo steroid and an androstanoid. It derives from a hydride of a 5alpha-androst-16-ene." +3676,"Lidocaine is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide." +9871419,"Ticagrelor is a triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of triazolopyrimidines, an organofluorine compound, an aryl sulfide, a secondary amino compound and a hydroxyether." +2722,"Chloroxine is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It derives from a quinolin-8-ol." +86289523,"13,14-dihydro-15-oxolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydro-15-oxolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a 13,14-dihydro-15-oxolipoxin A4." +442665,"Violanthin is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a beta-D-glucopyranosyl residue at position 6 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 8. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavone C-glycoside and a trihydroxyflavone. It derives from a flavone." +8310,"Sulfabromomethazine is a sulfonamide consisting of 5-bromo-4,6-dimethylpyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. A long-acting derivative of sulfamezathine, it is used in the poultry, swine and cattle industries for the treatment of coccidiosis and various bacterial infections. It has a role as an antibacterial agent. It derives from a sulfamethazine." +799,1-C-(indol-3-yl)glycerol 3-phosphate is a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a 1-C-(indol-3-yl)glycerol 3-phosphate(2-). +6437361,"Sibiromycin is an aminoglycoside antibiotic produced by Streptosporangium sibiricum that also exhibits antitumour properties. It has a role as a bacterial metabolite and an antineoplastic agent. It is a pyrrolobenzodiazepine, an aminoglycoside antibiotic, a member of phenols and a hemiaminal." +6051,4-(phenylazo)aniline is azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene. +5358,"Sumatriptan is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It derives from a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+)." +44260122,"Sphinganine-1-phosphocholine is a phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has a role as a marine metabolite. It is an ammonium betaine, a member of phosphocholines and a phosphosphingolipid. It derives from a sphinganine." +64980,"Platanic acid is a pentacyclic triterpenoid that is 30-norlupan-28-oic acid substituted by a 3beta-hydroxy and an oxo group at position 20. It is isolated from the leaves of Syzygium claviflorum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a hydroxy monocarboxylic acid, a methyl ketone and a pentacyclic triterpenoid." +25164051,Asterriquinone dimethyl ether is a member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups. +25208,"Bornane-2,3-dione is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound." +4475486,Fe(CO)(CN)2 is an iron coordination entity consisting of two cyano and one carbonyl group coordinated to a central iron atom. It is a metal carbonyl and an iron coordination entity. +21676260,"Cremastranone is a homoisoflavonoid that is 2,3-dihydro-4H-chromen-4-onethat is substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 6, and a 3-hydroxy-4-methoxybenzyl group at position 3. It has been isolated from various plants, including the bulb of Cremastra appendiculata. It has a role as a plant metabolite and an angiogenesis modulating agent. It is a homoisoflavonoid, an aromatic ether and a polyphenol." +71113,Valpromide is a fatty amide derived from valproic acid. It has a role as a metabolite and a teratogenic agent. It derives from a valproic acid. +24755559,"Methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate is an alpha-amino acid ester that is methyl alaninate substituted by a 2-(2,6-dichlorophenyl)quinolin-6-yl group at position 3. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a primary amino compound and a non-proteinogenic amino acid derivative." +4500,Nisoxetine is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound. +5922,Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate. +11954006,"Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside] is a trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. It is a member of flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s, a trihydroxyflavone and a cinnamate ester. It derives from a kaempferol and a trans-4-coumaric acid." +46926263,"(Z)-2,3-dehydroadipoyl-CoA is a cis-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of (Z)-hex-2-enedioic acid. It is a cis-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-2,3-dehydroadipyl-CoA(5-)." +12314884,"Sarpagine is an indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17. It is an indole alkaloid, a tertiary amino compound, a secondary amino compound, a member of phenols and a primary alcohol. It derives from a hydride of a sarpagan." +90658883,2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate. +29145,"Methyl L-cysteinate is an L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol. It is used (as the hydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough. It has a role as a mucolytic. It is a L-cysteinyl ester, a primary amino compound and a thiol. It derives from a L-cysteine and a methanol." +118987299,"4-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,2-dihydropyrimidin-2-one is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a ring assembly and an aminopyrimidine." +7595,"1,3-diphenylurea is a member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has a role as a plant metabolite and a cytokinin." +4235,"Moclobemide is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of monochlorobenzenes, a member of morpholines and a member of benzamides." +118987301,"4-amino-5-hydroxy-6-(5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)-2,5-dihydropyrimidin-2-one is a member of the class of pyrimidones that is 4-amino-5-hydroxy-2,5-dihydropyrimidin-2-one in which the hydrogen at position 6 by a 5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine, a ring assembly and a hydroxypyrimidine." +122198252,"(7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate." +69141,"4-quinolone is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol." +86583415,1-palmitoyl-sn-glycero-3-phosphoglycerol(1-) is a 1-acylglycero-3-phospho-1'-glycerol(1-) in which the 1-acyl substituent is specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-sn-glycero-3-phosphoglycerol. +52922705,"1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid." +132282480,Oscr#31-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3. It is a conjugate base of an oscr#31-CoA. +54675827,"(2E)-2-hydroxypenta-2,4-dienoate is a 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry. It is a 2-hydroxypenta-2,4-dienoate and a 2-hydroxy fatty acid anion. It is a conjugate base of a cis-2-hydroxypenta-2,4-dienoic acid." +115237,"3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is a member of the class of pyridopyrimidines that is 9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a secondary alcohol." +5231543,"1,2,4-triazolidine is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines." +332915,"Festuclavine is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is a conjugate base of a festuclavine(1+). It derives from a hydride of an ergoline." +70697793,"16beta-[(O-(2-O-(E)-cinnamoyl-beta-D-xylopyranosyl)-(1->2)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]-3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxycholest-5-en-22-one is a steroid saponin isolated from Ornithogalum saundersiae and Galtonia candicans and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester and a cinnamate ester. It derives from a trans-cinnamic acid." +66728267,"Isowigtheone hydrate is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has a role as a metabolite and an antineoplastic agent. It is a tertiary alcohol and a member of 7-hydroxyisoflavones." +25200924,"1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-) is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate." +437593,"Histidine methyl ester is an alpha-amino acid ester that is the methyl ester of histidine. It has a role as a metabolite. It is an alpha-amino acid ester, a histidine derivative and a methyl ester." +11497466,"GR 127935 hydrochloride is a hydrochloride obtained by reaction of GR 127935 with one equivalent of hydrochloric acid. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has a role as a serotonergic antagonist. It contains a GR 127935(1+)." +442701,"4,4'-dihydroxy-3,5-dimethoxydihydrostilbene is a stilbenoid that is ethane in which one of the hydrogens is replaced by a 4-hydroxyphenyl group and one of the hydrogens of the remaining methyl group is replaced by a 4-hydroxy-3,5-dimethoxyphenyl group. It is a member of phenols and a stilbenoid." +72193666,"(+)-epitaxifolin 3-O-alpha-D-arabinopyranoside is a flavanone glycoside that is (+)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-epitaxifolin." +16129706,Somatostatin is a fourteen-membered heterodetic cyclic peptide comprising the sequence Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys cyclised by a disulfide bridge between the two Cys residues at positions 3 and 14. It is a heterodetic cyclic peptide and a peptide hormone. +72551444,"(-)-epitaxifolin 3-O-alpha-D-arabinopyranoside is a flavanone glycoside that is (-)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-epitaxifolin and an alpha-D-arabinopyranose." +48,2-oxoglutaramic acid is a 2-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 2-oxoglutaramate. +9840966,Alpha-(1->3)-galactobiose is a glycosylgalactose comprising two alpha-D-galactose units joined via a (1->3)-linkage. It has a role as an epitope. It is an alpha-D-galactosyl-(1->3)-D-galactose and a glycosylgalactose. +3033702,"Spiraprilat is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an azaspiro compound, a dicarboxylic acid, a dipeptide, a dithioketal, a pyrrolidinecarboxylic acid, a secondary amino compound and a tertiary carboxamide." +6950152,"(2R)-4-(2-ammonio-1-hydroxyethyl)phenol is in nature, p-octopamine is believed to exist in only one stereoisomeric form, the L- or [R-(-)] form. It is an octopaminium and a phenylethylamine. It derives from a 2-phenylethylamine." +1761667,(S)-5-[2-(methylthio)ethyl]hydantoin is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a L-methionine. It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin. +24949895,"Ascr#4 is a hydroxy ketone ascaroside that is ascr#2 in which the hydroxy group at position 2 of the ascarylopyranose moiety has been converted to the corresponding beta-D-glucoside. A metabolite of the nematode Caenorhabditis elegans, it is only weakly dauer inducing, but synergises with ascr#2, ascr#3, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a glycosyl glycoside derivative, a methyl ketone and a hydroxy ketone ascaroside. It derives from an ascr#2." +53239733,Alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose. +639465,"Nymphaeol A is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones." +10439859,"TMC-135A is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam, substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 17, which is obtained from Streptomyces sp. TC-1190. It exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of phenols, a secondary alcohol, an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a cyclopropanecarboxylate ester." +86583361,"Globoside Gb4 is a glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. It is a glycotetraosylceramide and a N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide." +4927,"Promethazine is a tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antipruritic drug, an anti-allergic agent and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It is a conjugate base of a promethazine(1+)." +3247060,"4beta-hydroxycholesterol is a oxysterol that is cholesterol in which the hydrogen at the 4beta position has been replaced by a hydroxy group. A metabolite of cholesterol formed by the drug-metabolizing enzyme cytochrome P450 3A4, it is one of the major oxysterols in the human circulation. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a diol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +25244603,All-trans-nonaprenyl diphosphate(3-) is a triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-nonaprenyl diphosphate. +6857359,"2-dehydro-3-deoxy-L-rhamnonic acid is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, has a keto group at the 2-position and L-configuration. It is a ketoaldonic acid and a hexonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-rhamnonate." +134160273,"3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacetyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae." +825,4-hydroxyproline is a monohydroxyproline where the hydroxy group is located at the 4-position. It is found in fibrillar collagen. It has a role as a human metabolite. It is a conjugate acid of a 4-hydroxyprolinate. It is a tautomer of a 4-hydroxyproline zwitterion. +5283932,"7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate." +124202406,3-aci-nitropropanoate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-aci-nitropropanoic acid. It is a conjugate base of a 3-aci-nitropropanoic acid. It is a tautomer of a 3-nitropropanoate. +136254573,"Reactive Red 6 hapten copper complex is the copper coordination entity formed from Reactive Red 6 hapten by coordination to copper of the two hydroxy groups of each phenylazo-2-naphthyl substituent. It has a role as an epitope. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine, a naphthalenesulfonic acid and a copper coordination entity. It contains a Reactive Red 6 hapten." +91666393,N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl) It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-). +5311304,Nalbuphine is an organic heteropentacyclic compound. It has a role as a mu-opioid receptor antagonist and an opioid analgesic. It derives from a hydride of a morphinan. +9064,(+)-catechin is the (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-catechin. +52950913,"Nigrasin C is an extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by hydroxy groups at positions 4, 5a and 8, a 2-hydroxypropan-2-yl group at position 2, a prenyl group at position 10b and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol." +132282468,"Oscr#28(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#28." +5431,Thiamine(1+) diphosphate(1-) is a thiamine phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of a thiamine(1+) diphosphate. +68238,"Duroquinone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups." +123132010,"Luteolin 6-C-[beta-D-glucosyl-(1->2)-alpha-L-arabinoside] is a flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has a role as a plant metabolite. It is a disaccharide derivative, a tetrahydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from a luteolin." +91847997,Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp-(1->3)-D-GalpNAc is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp. +3794562,"Protoporphyrin(2-) is the dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups. It is a conjugate base of a protoporphyrin." +61293,Ethyl 3-hydroxyhexanoate is a fatty acid ester that is the ethyl ester of 3-hydroxyhexanoic acid. It derives from a 3-hydroxyhexanoic acid. +5283163,"8(R)-HETE is a HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is an enantiomer of an 8(S)-HETE." +68544796,"3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid is a steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a steroid acid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate." +51042542,"Dysolenticin G is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid and a cyclic terpene ketone." +24778771,"1-[(9Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and an arachidonic acid." +7175,"Propylparaben is the benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive. It has a role as an antifungal agent and an antimicrobial agent. It is a benzoate ester, a member of phenols and a paraben. It derives from a propan-1-ol and a 4-hydroxybenzoic acid." +70678879,2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+) is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate base of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine. +5283575,N-docosanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It has a role as a mouse metabolite. It derives from a docosanoic acid. +71306328,"Neurolenin D is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid." +23584823,"Jaspamide E is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle." +44232355,"Phe-Val-Asp is a tripeptide composed of L-phenylalanine, L-valine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-valine and a L-aspartic acid." +46878365,"Sulfolipid I is the principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a sulfolipid-1(1-)." +134716620,"N(5)-(cytidine 5'-diphosphoramidyl)-L-glutamine(2-) is major microspecies at pH 7.3 It is an organophosphate oxoanion, an organic phosphoramidate anion and an alpha-amino-acid anion. It derives from a CDP(3-) and a L-glutamine zwitterion." +122391295,"(4aR,10bS)-noroxomaritidine(1+) is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aR,10bS)-noroxomaritidine. It is an enantiomer of a (4aS,10bR)-noroxomaritidine(1+)." +92135,"(R)-3-hydroxybutyric acid is the R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. It has a role as a human metabolite, a pheromone and a fungal metabolite. It is a ketone body and a 3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutyrate. It is an enantiomer of a (S)-3-hydroxybutyric acid." +4168,"Metoclopramide is a member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a tertiary amino compound, a substituted aniline, a member of benzamides and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+)." +92824,(R)-malic acid is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of a (R)-malate(2-). It is an enantiomer of a (S)-malic acid. +71768098,"Poly[d(T)].poly[d(A)].poly[d(T)] is a triple-stranded DNA polynucleotide consisting of two strands of thymidine and residues, with a complementary strand of deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxythymidylic acid) and a poly(deoxyadenylic acid)." +8375,2-acetylphenol is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols. +10482608,"Methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a methyl ester and a member of quinolines. It derives from a N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine and a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate." +444107,Phenyl [1-(N-succinylamino)pentyl]phosphonate is a dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic phosphonate and a dicarboxylic acid monoamide. It derives from a succinic acid. +21202,"Dicyclohexylmethane-4,4'-diisocyanate is a diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as an allergen." +49791959,UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) is tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid arising from deprotonation of the diphosphate and glutamate carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid. +136663911,Epoxypheophorbide a(1-) is a cyclic tetrapyrrole anion that is the conjuagte base of epoxypheophorbide a. Major microspecies at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of an epoxypheophorbide a. It is a conjugate acid of an epoxypheophorbide a(2-). +10957631,1-myristoyl-sn-glycerol is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-myristoyl glycerol. It is a 1-monomyristoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-myristoyl-sn-glycerol. +51382654,"(-)-(7R,8S)-guaiacylglycerol is the (-)-(7R,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite." +15606,"Methyl nonanoate is a fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It derives from a methanol and a nonanoic acid." +5482465,"6-bromoharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, an organobromine compound and a semisynthetic derivative. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+)." +5281802,"Piscerythramine is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 2' and 6', a methoxy group at position 5' and an amino group at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavone, a substituted aniline and a methoxyisoflavone. It derives from an isoflavone." +42639970,"Dianversicoside B is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane." +11188745,"Bicyclopyrone is a member of the class of pyridines that is pyridine which is substituted at positions 2, 3, and 6 by (2-methoxyethoxy)methyl, (2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl)carbonyl, and trifluoromethyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyridines, an aromatic ketone, a carbobicyclic compound, a beta-diketone, an organofluorine compound, an ether, an enol and an enone." +134692072,Ganglioside GM2 (8:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octanoyl. A synthetic modification of the natural ganglioside GM2. +10057320,"Bleomycin A5 is a member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. It has a role as an antineoplastic agent, an apoptosis inducer and a bacterial metabolite." +6326668,"Apratoxin A is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has a role as a metabolite and an antineoplastic agent. It is an apratoxin and a member of 1,3-thiazoles." +10897265,"2-oleoyl-3-palmitoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol with oleoyl as 2-acyl group and palmitoyl as the 3-acyl group. It is a 2,3-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 1-palmitoyl-2-oleoyl-sn-glycerol." +42609798,CTP(3-) is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a CTP. +42013940,"(R)-fenticonazole is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is a conjugate base of a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole." +6438757,"(6E,8Z,11Z,13E,15S)-15-hydroxy-5-oxoicosatetraenoic acid is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is an icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid." +6758,"Rotenone is a member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has a role as a phytogenic insecticide, a mitochondrial NADH:ubiquinone reductase inhibitor, a metabolite, an antineoplastic agent and a toxin. It is an organic heteropentacyclic compound and a member of rotenones." +121596205,Salicyluric beta-D-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid and an O-acyl carbohydrate. It derives from a salicyluric acid. It is a conjugate acid of a salicyluric beta-D-glucuronide(1-). +7057970,D-mannarate(2-) is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of D-mannaric acid. It is a conjugate base of a D-mannarate(1-). It is an enantiomer of a L-mannarate(2-). +70678942,"17beta(H),21beta(H)-bishomohopanol is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group. It is a pentacyclic triterpenoid and a primary alcohol." +91666332,"2-(dimethylamino)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a dimethylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a tertiary amino compound. It derives from a 3',5'-cyclic AMP." +131953074,"Aspirin-triggered resolvin D4 is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17R-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid." +52951401,"12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid and an organic heteropentacyclic compound. It derives from a 12-epi-scalarin." +25201948,"1D-myo-inositol 1,3,4-trisphosphate(6-) is the hexaanion of 1D-myo-inositol 1,3,4-trisphosphate. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4-trisphosphate." +25203288,"3-(4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)acrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl group. It has a role as a plant metabolite. It is an enone, an enol, a secondary alcohol, an alpha,beta-unsaturated monocarboxylic acid and a member of cyclohexenones. It derives from an acrylic acid." +9547243,"1alpha,25-dihydroxyvitamin D2 is a hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has a role as a bone density conservation agent, a human xenobiotic metabolite and a nutraceutical. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2." +11499245,"Tavaborole is a member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal agent, a protein synthesis inhibitor and an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is an organofluorine compound and a benzoxaborole." +80642,"5-hydroxymethyl-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a human urinary metabolite, a nematicide, a bacterial xenobiotic metabolite and a fungal metabolite. It is a furoic acid and an aromatic primary alcohol." +91855304,Alpha-L-Arap-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is an amino trisaccharide that is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 of the N-acetyl-beta-D-glucosamine moiety has been converted to the corresponding alpha-L-arabinopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine and an alpha-L-arabinopyranose. +51351729,Beta-L-Ara4N-(KDO)2-lipid IVA(4-) is the organophosphate oxoanion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion and a lipid IVA oxoanion. It is a conjugate base of a beta-L-Ara4N-(KDO)2-lipid IVA. +9914062,6-kestotriose is a trisaccharide that consists of sucrose having an additional fructosyl residue attached to the fructose residue via a beta-(2->6)-linkage. It derives from a sucrose. +71627176,N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-AOPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is AOPE and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It has a role as a neoglycolipid probe. It derives from an AOPE. +72551486,"(2S,3R)-cis-epsilon-viniferin is a stilbenoid that is the (2S,3R)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3S)-cis-epsilon-viniferin." +71768166,"(R)-2-hydroxyoctacosanoate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxyoctacosanoate. It is a conjugate base of a (R)-2-hydroxyoctacosanoic acid." +70680274,"Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +132282491,Oscr#35-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#35. It derives from an oscr#35. It is a conjugate acid of an oscr#35-CoA(4-). +42546,"2-aminosulfonyl-benzoic acid methyl ester is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester." +766746,"(S)-imazapyr is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr." +667484,Etomidate is the ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity. It has a role as an intravenous anaesthetic and a sedative. It is a member of imidazoles and an ethyl ester. It derives from a 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. +10425017,"9alpha-hydroxyandrost-4-en-3,17-dione is a 3-oxo-Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a 9-hydroxy steroid. It derives from an androst-4-ene-3,17-dione." +25245484,Dihydroartemisinate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydroartemisinic acid. The major species at pH 7.3. It is a conjugate base of a dihydroartemisinic acid. +70678686,"Brasilinolide B is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an epoxide, a deoxy hexoside, a macrolide antibiotic and a methyl ester." +124202354,"(4S)-4,16-dihydroxyretinoate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (4S)-4,16-dihydroxyretinoic acid. It is a conjugate base of a (4S)-4,16-dihydroxyretinoic acid." +6857454,D-altraric acid is the D-enantiomer of altraric acid. It is a conjugate acid of a D-altrarate(1-). It is an enantiomer of a L-altraric acid. +13071540,"4-dodecyl-2,5-dimethylmorpholine is a member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group." +6419710,S-methyl-5-thio-D-ribose is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has a role as a metabolite. It derives from a D-ribose. +134716592,"N-{beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3 is a glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has a role as an epitope. It is a glycopeptide and an azide." +16061233,"3'-hydroxyechinenone is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 3'. Found in cyanobacteria. It has a role as a cofactor, a bacterial metabolite and a biological pigment. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone." +135398583,Molybdopterin guanine dinucleotide is a member of molybdopterins and a molybdopterin dinucleotide. It is a conjugate acid of a molybdopterin guanine dinucleotide(3-). +72551548,"(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA." +11815433,(S)-1-p-menthene is a 1-methyl-4-(propan-2-yl)cyclohex-1-ene that is the (S)-enantiomer of 1-p-menthene. It has a role as a plant metabolite. It is an enantiomer of a (R)-1-p-menthene. +70698295,"Quercetin-7-O-[alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranoside] is a quercetin O-glycoside that consists of quercetin substituted by a alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a disaccharide derivative and a quercetin O-glycoside." +10792075,"EI-1511-5 is an epoxide isolated from Streptomyces sp. E-1511. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and an antibiotic. It has a role as an antimicrobial agent, an anti-inflammatory agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is an enol, a cyclic ketone, an epoxide, a tertiary alcohol and a monocarboxylic acid amide." +10110536,"Tolfenpyrad is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor, an agrochemical, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agent. It is a pyrazole insecticide, an aromatic amide, an aromatic ether and an organochlorine compound." +25271610,1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate is a 1D-myo-inositol monophosphate derivative having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-). +10482623,"Kalimantacin A is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide." +5251094,"N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+) is an organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine." +442788,Homoferreirin is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone. +5459924,5-guanidino-2-oxopentanoate is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-guanidino-2-oxopentanoic acid. +16736265,"Alvaradoin H is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a member of anthracenes, a C-glycosyl compound, an acetate ester and a polyphenol. It derives from a 3-methylbut-2-enoic acid." +461128,"(-)-calanolide B is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a cyclic ether, a secondary alcohol and an organic heterotetracyclic compound." +71581104,"(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-)." +146170869,"Drimenol diphosphate(3-) is trianion of drimenol diphosphate; major species at pH 7.3. It is a member of octahydronaphthalenes, a sesquiterpenoid and an organophosphate oxoanion. It derives from a drimenol." +8914,Nonan-1-ol is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a nonane. +11966172,"Trans-tetradec-2-enoyl-CoA is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a trans-2-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-2-enoyl-CoA(4-)." +11389596,"5-(2-hydroxyethyl)-1,3-thiazole is a 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a thiazole." +86289125,1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate. +5481173,"Ceftazidime is a third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a cephalosporin and an oxime O-ether. It is a conjugate acid of a ceftazidime(1-)." +10110,"Propynoic acid is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate." +53481046,N-dodecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid. +446512,"Okadaic acid is a polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish. A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has a role as a marine metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium ionophore." +135565545,"PF-00477736 is a diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an amino acid amide, a member of pyrazoles and a diazepinoindole." +13591572,"10-carboxy-13-deoxydaunorubicin is an anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a daunorubicin. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin zwitterion." +11569,3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene. +45480631,"1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol is a trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings. It has a role as an epitope. It is an organic heterotetracyclic compound and a polycyclic ether." +72193787,"(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA." +158434,"2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is a dicarboximide, a terminal acetylenic compound, an aromatic ether, a member of monofluorobenzenes, a member of monochlorobenzenes and a pyrroline." +38884,"Bupirimate is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide." +25080064,"Petiolaroside is a quercetin O-glucoside that is quercetin attached to beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a quercetin O-glucoside, a trihydroxyflavone and a beta-D-glucoside. It derives from an alpha-L-rhamnopyranose. It is a conjugate acid of a petiolaroside(1-)." +9576916,"Lefradafiban is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of pyrrolidin-2-ones and a methyl ester. It derives from a fradafiban." +54748217,"Alpha-Delta(4,5)HexpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpUA2S-(1->3)-D-GalpNAc6S is an oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope." +5280352,"Bilirubin IXalpha is a member of the class of biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin. It has a role as an antioxidant, a human metabolite and a mouse metabolite. It is a member of biladienes and a dicarboxylic acid. It contains a 24G7 epitope. It is a conjugate acid of a bilirubin(2-)." +25203694,Validone 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of validone 7-phosphate; major species at pH 7.3. It is a conjugate base of a validone 7-phosphate. +193090,4-hydroxy-2-oxobutanal is a 2-oxo aldehyde that is 4-hydroxybutanal carrying an oxo group at position 2. It is a degradation product of vitamin C. It has a role as a human xenobiotic metabolite and an antibacterial agent. It is a 2-oxo aldehyde and a beta-hydroxy ketone. +443566,"3-O-(alpha-L-oleandrosyl)oleandolide is a macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide." +637514,Methyl (R)-lactate is a methyl lactate that has R configuration. It derives from a (R)-lactic acid. It is an enantiomer of a methyl (S)-lactate. +10180,"Lucanthone is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen." +46173310,(R)-methylmalonate semialdehyde is 2-methyl-3-oxopropanoate with R configuration at the chiral centre; major microspecies at pH 7.3. It is an enantiomer of a (S)-methylmalonate semialdehyde. +2687,"CGP 12177 is a benzimidazole that is benzimidazol-2-one substituted at position 4 by a 3-(tert-butylamino)-2-hydroxypropoxy group. It has a role as a beta-adrenergic antagonist. It is a member of benzimidazoles, an aromatic ether, a secondary amino compound and a secondary alcohol." +24779267,1-methyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +132282523,"17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate." +24779354,1-eicosyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl and docosanoyl respectively. It is a phosphatidylcholine O-42:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid. +6993123,Phe-Ala zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Ala; major species at pH 7.3. It is a tautomer of a Phe-Ala. +22286931,"N-methylperfluorooctane sulfonamidoacetic acid is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide." +56927941,(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA. +91853179,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a high-mannose oligosaccharide that is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the terminal (1->3)- and (1->6)-attached mannosyl groups have been gylcosylated at positions 2 and 3 respectively by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. +40467035,Eletriptan(1+) is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan. +135398034,Steviolmonoside(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolmonoside. The major species at pH 7.3. It is a conjugate base of a steviolmonoside. +129626828,"19-hydroxythromboxane A2(1-) is a thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 19-hydroxythromboxane A2." +49799046,"Mannioside A is a steroid saponin that consists of pennogenin attached to alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl residue at position 3 via a glycoidic linkage. Isolated from Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a 17alpha-hydroxy steroid, an organic heterohexacyclic compound, an oxaspiro compound, a disaccharide derivative and a steroid saponin. It derives from a pennogenin." +21637810,"Deacetyltanghinin is a cardenolide glycoside that is the deacetyl derivative of tanghinin. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a monosaccharide derivative, a tertiary alcohol and an epoxy steroid. It derives from a tanghinigenin." +5460126,Aldehydo-D-glucuronate is a D-glucuronate resulting from the deprotonation of the carboxy group of aldehydo-D-glucuronic acid; the major species at pH 7.3. It is a conjugate base of an aldehydo-D-glucuronic acid. +62300,"4-fluorofentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, an organofluorine compound and a monocarboxylic acid amide." +13307233,"Sarmentologenin is a steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has a role as a metabolite. It is a steroid lactone, a butenolide and a hydroxy steroid. It derives from a hydride of a 5beta-cardanolide." +44586906,"Chaetoxanthone B is a bridged organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a hydroxy group at position 7, a methoxy group at position 9 and a methyl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, a bridged compound, a cyclic ketal, a cyclic ketone and an organic heteropentacyclic compound." +118797921,"1-[(13Z,16Z)-docosadienoyl]-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid." +25137855,"Flupenthixol is a thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a dopaminergic antagonist, an alpha-adrenergic antagonist, an anxiolytic drug, an antidepressant, a first generation antipsychotic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a N-alkylpiperazine, a member of thioxanthenes, a fluorine molecular entity and a primary alcohol." +54671991,"3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]-hederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside is a triterpenoid saponin with hederagenin as the sapogenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, an acetate ester and a primary alcohol. It derives from a hederagenin. It derives from a hydride of an oleanane." +122198251,"(7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid." +70678759,"Largamide E is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite. It is a macrocycle, an organochlorine compound and a cyclodepsipeptide. It derives from a D-glyceric acid." +1131,"Thiamine(1+) monophosphate is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) monophosphate(1-). It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a thiamine(1+) monophosphate(1-)." +6289935,Menaquinone-9 is a menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has a role as an Escherichia coli metabolite. +94318,"(S)-3-hydroxybutyric acid is the S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression. It is a conjugate acid of a (S)-3-hydroxybutyrate. It is an enantiomer of a (R)-3-hydroxybutyric acid." +247297,"3-aza-A-homocholest-4a-en-4-one is a member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one. It is a member of caprolactams, an organic heterotetracyclic compound and a semisynthetic derivative." +126456438,"Aspernigrin B is a pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties. It has a role as an Aspergillus metabolite and a neuroprotective agent. It is a member of 4-pyridones, a monocarboxylic acid amide, a pyridine alkaloid, a member of 2-pyranones and an aromatic ether." +9909740,Adlupulone is a beta-bitter acid in which the acyl group is specified as 2-methylbutanoyl. It is a conjugate acid of an adlupulone(1-). +22743540,Zinc sulfate hexahydrate is a hydrate that is the hexahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate. +86289969,"Tetradecasphingosine(1+) is a cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphingosine." +70678886,Fructosylglycinate is a glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is a conjugate base of a fructosylglycine. +5460052,Urocanate is an monocarboxylic acid anion that is the conjugate base of urocanic acid. It has a role as a human metabolite. It is a conjugate base of a urocanic acid. +22078585,"3-oxodecanoate is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid." +10439987,"Cumingianoside A is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, an acetate ester, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a secondary alcohol." +5965,"Demecarium bromide is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quaternary ammonium salt, a bromide salt and a carbamate ester. It contains a demarcarium." +24385,Nickel dichloride is a compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2. It has a role as a calcium channel blocker and a hapten. +54715389,"2-hydroxyhepta-2,4-dienedioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a 2-oxohept-4-ene-1,7-dioate." +135563684,N-(9Z-octadecenoyl)-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z-octadecenoic acid (oleic acid) with the amino group of (2S)-hydroxyglycine. It derives from an oleic acid. It is a conjugate acid of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate. +14132342,"1-O-(4-hydroxybenzoyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 4-hydroxybenzoyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, a benzoate ester and a monosaccharide derivative." +86290153,"Dalpatein(1-) is a flavonoid oxoanion that is the conjugate base of dalpatein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalpatein." +131801220,"1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-methyloxetan-3-yl groups. It is a member of oxetanes, a tertiary amino compound and an aromatic ether. It is a conjugate base of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+)." +54688261,"(S)-warfarin is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin." +135398602,"7,8-dihydroneopterin is a neopterin where positions C-7 and C-8 have been hydrogenated. It has a role as a metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a dihydropterin and a member of neopterins." +88735,Isomalt is a glycosyl alditol consisting of alpha-D-glucopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It has a role as a sweetening agent. It derives from an alpha-D-glucose and a D-mannitol. +52921807,"(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid is a very long-chain omega-3 fatty acid that is hexacosanoic acid having five double bonds located at positions 11, 14, 17, 20, 23 (the 11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate." +9918402,"Batzelladine B is a carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene." +2950,"Chrysazin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite." +139600858,"1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +11671819,"Marianoside A is a triterpene glycoside that is lanost-8-ene substituted by hydroxy groups at positions 25 and 28, a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a triterpenoid saponin, a tetracyclic triterpenoid, a tertiary alcohol, a beta-D-glucoside and a primary alcohol." +102172,"Cortisol 21-sulfate is a steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has a role as a human metabolite. It is a steroid sulfate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a tertiary alpha-hydroxy ketone and a cortisol ester. It is a conjugate acid of a cortisol 21-sulfate(1-)." +46931103,Vitexin 2''-O-beta-D-glucoside(1-) is conjugate base of vitexin 2''-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a vitexin 2''-O-beta-D-glucoside. +21668362,Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc. +66898,N-cyclohexyl-2-aminoethanesulfonic acid is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine. +40846588,"(11Z,14Z)-icosadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z)-icosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosadienoate. It is a conjugate base of an (11Z,14Z)-icosadienoic acid." +14180,NMN zwitterion is a nicotinamide mononucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a NMN(+). It is a conjugate acid of a NMN(-). +19790004,N-hexadecanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-hexadecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyltaurine. +6710643,"Brazilein is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an antioxidant, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 3.4.24.24 (gelatinase A) inhibitor and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organic heterotetracyclic compound, a tertiary alcohol, a member of phenols, an enol and a member of quinomethanes." +25158704,"Pestalamide A is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones." +46878493,Squarate is a carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is a carbon oxoanion and a member of squarates. It is a conjugate base of a hydrogensquarate. +6971054,Cis-4-hydroxy-L-proline zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a cis-4-hydroxy-L-proline. +24778615,1-myristoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:1 in which the acyl groups at positions 1 and 2 are myristoyl and palmitoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:1 and a tetradecanoate ester. It derives from a palmitoleic acid. +15531,"3,5-dibromo-4-hydroxybenzonitrile is a dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of phenols, a dibromobenzene and a hydroxynitrile. It derives from a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-oxidobenzonitrile(1-)." +916,N(1)-acetylspermine is an acetylspermine carrying an acetyl group at position N(1). It has a role as a human metabolite. It is a member of acetamides and an acetylspermine. It is a conjugate base of a N(1)-acetylsperminium(3+). +24772043,"Tenovin-6 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)pentanoic acid with the aromatic amino group of N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide. It has a role as an antineoplastic agent, a Sir2 inhibitor and a p53 activator. It is a monocarboxylic acid amide, a member of thioureas and a tertiary amino compound." +40428584,Ro 48-8071(1+) is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071. +45479458,"7-(3-methylbut-2-enyl)-L-tryptophan is an L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan. It is a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan zwitterion." +161816,"Stigmast-5-ene-3beta,7alpha-diol is a 3beta-hydroxy steroid that is sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a sitosterol. It derives from a hydride of a stigmastane." +5789,"Thymidine is a pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a thymine. It is an enantiomer of a telbivudine." +3030,"Dicamba is a methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. It has a role as a xenobiotic, an environmental contaminant, a herbicide, a synthetic auxin and an agrochemical. It is a methoxybenzoic acid and a dichlorobenzene. It is a conjugate acid of a 3,6-dichloro-2-methoxybenzoate." +16656,"2,4-dimethylheptane is an alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. It has a role as a fungal metabolite. It is an alkane and a volatile organic compound." +10617107,"(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of phenols, a tertiary alcohol and a member of pterocarpans. It derives from a 3,6,9-trihydroxypterocarpan." +70679025,"Pentalenolactone(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone." +71296182,"Neosartoricin is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has a role as an immunosuppressive agent and a fungal metabolite. It is a member of anthracenes, a tertiary alcohol, a cyclic ketone, an acetate ester, a member of phenols, a carbotricyclic compound and a polyketide. It contains a prenyl group." +24879663,"Multiplolide A is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has a role as a metabolite and an antifungal agent. It is an epoxide, a lactone and a secondary alcohol." +91858635,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp is a branched amino pentasacccharide that is D-galactopyranose that has been glycosylated by 2-acetamido-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups at positions 4 and 6. +10266536,N(4)-bis(aminopropyl)spermidine(1+) is a quaternary ammonium ion that is spermidine carrying two 3-aminopropyl substituents at the N-4 position. It has a role as a bacterial metabolite. It derives from a spermidine. It is a conjugate acid of a N(4)-bis(aminopropyl)spermidine(5+). +440281,1-guanidino-1-deoxy-scyllo-inositol is a derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. It derives from a scyllo-inositol. It is a conjugate base of a 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+). +11622,Tridecan-2-one is a methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a tridecane. +160153,"Arbusculin A is a sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis. It has a role as a melanin synthesis inhibitor and a metabolite. It is an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol." +5460210,"6-oxohexanoate is a straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. It is a 6-oxo monocarboxylic acid anion, a straight-chain fatty acid anion, an aldehydic acid anion and an omega-oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-oxohexanoic acid." +16064,"3-hydroxytetradecanoic acid is a 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxy fatty acid, a long-chain fatty acid and a 3-hydroxy monocarboxylic acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoate." +6928501,"N-acetyl-L-alpha-phenylglycinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-alpha-phenylglycine." +54680692,Phenprocoumon is a hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. +76551,D-isoleucine is the D-enantiomer of isoleucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an isoleucine and a D-alpha-amino acid. It is a conjugate base of a D-isoleucinium. It is a conjugate acid of a D-isoleucinate. It is an enantiomer of a L-isoleucine. +91825565,"Trichagmalin F is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and a 2-hydroxyisobutyric acid." +56927745,N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative. +70678982,"Polyprenyl D-glucosyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of polyprenyl D-glucosyl phosphate, obtained by deprotonation of the phosphate group; major structure at pH 7.3. It is a conjugate base of a polyprenyl D-glucosyl phosphate." +9548780,Orthotellurate(1-) is a monovalent inorganic anion that consists of orthotelluric acid where one of the six OH groups has been deprotonated. It is an orthotellurate ion and a monovalent inorganic anion. It is a conjugate base of an orthotelluric acid. It is a conjugate acid of an orthotellurate(2-). +135886624,"2-amino-6-(1-hydroxypropyl)-8-methylpteridine-4,7(3H,8H)-dione is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a secondary alcohol." +5885,NADP zwitterion is a NADP. It has a role as a fundamental metabolite. It is a conjugate base of a NADP(+). +9568637,Dantrolene sodium hemiheptahydrate is a hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous). +8078,"Cyclohexane is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound." +77134720,"(13Z)-octadecenoate is an octadecenoate that is the conjugate base of (13Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z)-octadecenoic acid." +11320601,Mycothione is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It derives from a mycothiol. +16738683,"Flavonol 3-O-D-xylosyl-D-glucoside is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylglucoside. It derives from a flavonol." +17100,Alpha-terpineol is a terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a plant metabolite. +2273,"Azosemide is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes." +49852367,"Esketamine hydrochloride is the hydrochloride salt of esketamine. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains an esketamine." +440995,"Lactose is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite." +72193642,"2''-O-alpha-L-arabinopyranosylisoscoparin is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by an alpha-L-arabinopyranosyl residue. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound and a disaccharide derivative. It derives from an isoscoparin." +5570,"N-methylnicotinate is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has a role as a plant metabolite, a food component and a human urinary metabolite. It is an iminium betaine and an alkaloid. It derives from a nicotinate. It is a conjugate base of a N-methylnicotinic acid." +21145135,(S)-2-acetyl-2-hydroxybutanoate is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a (S)-2-acetyl-2-hydroxybutanoic acid. +439587,Pro-Pro-Pro is a tripeptide composed of three L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline. +70788955,"GammaGluCys(IAN)Gly is a glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has a role as a metabolite. It is a member of indoles, a nitrile and a glutathione conjugate. It derives from an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Gly(1-)." +138388137,"Mercapturic conjugation of Boscalid is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid." +657275,Procainamide hydrochloride is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide. +441006,ADP-D-glycero-D-manno-heptose is an ADP-glycero-D-manno-heptose. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-D-glycero-D-manno-heptose(2-). +69325,4-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of toluenes. +14825317,"Semiviriditoxin is a naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is sustituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a methyl ester, a delta-lactone and a naphtho-alpha-pyrone." +16738684,"Flavonol 3-O-D-xylosyl-D-galactoside is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-galactosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylgalactoside. It derives from a flavonol." +6420019,"Cyclizine hydrochloride is a hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride. It has a role as a H1-receptor antagonist, a central nervous system depressant, a cholinergic antagonist and an antiemetic. It contains a cyclizine." +5477073,"Carbocyanin DBTC(1+) is a symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic cation." +56602467,"3beta-acetoxy-15alpha-hydroxy-22(29)-hopene is a hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a secondary alcohol, a pentacyclic triterpenoid and an acetate ester." +10461005,"Terpendole L is a natural product found in Albophoma yamanashiensis. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal." +57339241,Bacillithiol(1-) is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is a conjugate base of a bacillithiol. +137333837,2-hydroxygondoate is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxygondoic acid. +71581175,"(R)-3-hydroxylauroyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydodecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (R)-3-hydroxylauric acid. It is a conjugate acid of a (R)-3-hydroxylauroyl-CoA(4-)." +64950,N-methylnicotinamide is a pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group. It has a role as a metabolite. It derives from a nicotinamide. +71306334,"(3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta, 16alpha and C-30 positions and an oxolane bridge across positions 13 and 28. It is a bridged compound, a cyclic ether, a triol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane." +36294,"Tobramycin is a amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring. It has a role as an antibacterial agent, an antimicrobial agent and a toxin. It derives from a kanamycin B. It is a conjugate base of a tobramycin(5+)." +7860,"Glyoxal is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical and an allergen." +54686187,Penimepicycline is a penicillinate salt obtained by combining equimolar amounts of phenoxymethylpenicillin and pipacycline. It has a role as an antimicrobial agent. It contains a phenoxymethylpenicillin(1-) and a pipacycline(1+). +128830,Perfluoro-N-methyldecahydroisoquinoline is an organofluorine compound. It has a role as a blood substitute. It derives from a hydride of an isoquinoline. +9211,2H-chromene is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 4H-chromene. +50906292,"Dichotomide IV is a beta-carboline alkaloid found in Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, a monocarboxylic acid amide, an organic heterotricyclic compound, a monosaccharide derivative, an aromatic ketone, an enoate ester, a methyl ester and a beta-D-glucoside." +42609821,ADP alpha-D-glucoside(2-) is a nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside. It has a role as a human metabolite. It is a NDP-alpha-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of an ADP alpha-D-glucoside. +23584430,"Callophycol B is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 4-bromo-3-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a dibromophenol and an organochlorine compound." +33306,"Oxypeucedanin is a furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4. It has a role as a plant metabolite. It is a furanocoumarin, a lactone and an epoxide." +3606132,Difluoroacetate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid. It is a monocarboxylic acid anion and an organofluorine compound. It derives from an acetate. It is a conjugate base of a difluoroacetic acid. +4756,"Phenazopyridine is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+)." +5282160,"Quercetin 7-O-beta-D-glucoside is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside." +86289352,"3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone." +126456532,"5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5-HETE. It is a conjugate acid of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-)." +91666318,"Alginic acid is a linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks. It has a role as a hematologic agent. It is a copolymer macromolecule, a heteroglycan and an exopolysaccharide. It is a conjugate acid of an alginate." +6604451,"Arasertaconazole is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It has a role as an antibacterial drug, a non-steroidal anti-inflammatory drug, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antipruritic drug. It is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole." +23668195,Sodium bromate is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt. +71464592,"(7Z,10Z,13Z,16Z)-docosatetraenoylcarnitine is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine." +1734,4-DAMP(1+) is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist. +12296,4-methylpentan-1-ol is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol. +373677,Colupulone is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-). +121225517,"5,6-dihydroxy-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine." +112025,"3-sulfopropanediol is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has a role as a metabolite. It is an alkanesulfonic acid and a member of propane-1,2-diols. It is a conjugate acid of a 3-sulfopropanediol(1-)." +54712103,"Sch 213766 is a pyrrolidinone derivative that is the methyl ester of sch 210972. Isolated from fungal fermentation broth of Chaetomium globosum, it exhibits inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a tertiary alcohol, a carboxylic ester, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes. It derives from a sch 210972." +46878415,DTDP-L-dihydrostreptose(2-) is dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a dTDP-L-dihydrostreptose. +92136181,"(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid is a C85 alpha-mycolic acid produced by Mycobacterium tuberculosis having a C58 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C24 alpha-branch. It has a role as a bacterial metabolite and an allergen. It is a mycolic acid and a hydroxy fatty acid." +57336745,"BGT226 is the maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It contains a BGT226(1+)." +172502,UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine is a UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-). +49859705,"Isopentadecanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isopentadecanoyl-CoA." +22584,"2-chloro-1,4-phenylenediamine sulfate is an arylammonium sulfate salt obtained by combining 2-chloro-1,4-phenylenediamine with one molar equivalent of sulfuric acid. It has a role as a dye. It contains a 2-chloro-1,4-phenylenediaminium." +23421206,3'-UMP(2-) is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP) It is the predominant species at physiological pH. It has a role as a human metabolite. It is a conjugate base of a 3'-UMP. +86289383,Cyanidin 3-O-beta-D-glucoside(1-) is an organic cation obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside betaine. +70698116,Rubiarbonol L is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol and a pentacyclic triterpenoid. +134160376,19-hydroxyicosanoate is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 19-hydroxyicosanoic acid. The major species at pH 7.3 It is an (omega-1)-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It is a conjugate base of a 19-hydroxyicosanoic acid. +20626801,Polyprenyl D-glucosyl phosphate is a polyprenyl glucosyl phosphate in which the glycosyl portion has D-configuration. It is a conjugate acid of a polyprenyl D-glucosyl phosphate(1-). +53985849,3-acetamido-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by an acetamido group. It is a monohydroxybenzoic acid and a N-acetylarylamine. It derives from a 3-amino-4-hydroxybenzoic acid. It is a conjugate acid of a 3-acetamido-4-hydroxybenzoate. +88553637,"(7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 19,20-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate." +16069986,Aldehydo-N-acetyl-D-mannosamine 6-phosphate is an aldehydo-N-acyl-D-mannosamine 6-phosphate that has acetyl as the acyl group. It derives from an aldehydo-D-mannosamine. It is a conjugate acid of a N-acetyl-D-mannosamine 6-phosphate(2-). +91854185,"Beta-D-Galp-(1->4)-beta-D-Glcp-(1->3)-D-GalpNAc is an amino trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose." +11289118,"7-dehydroabietanone is an abietane diterpenoid that is abieta-8,11,13-triene substituted by an oxo group at position 7. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid and an abietane diterpenoid." +91972192,Galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. +79127,Bicyclo[3.3.0]oct-2-ene is a carbobicyclic compound consisting of two ortho-fused cyclopentane rings and containing one double bond located at position 2. It is a polycyclic olefin and a carbobicyclic compound. +10258498,"Tasumatrol F is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a tertiary alcohol and a taxane diterpenoid." +129417,2-carboxy-D-arabinitol 1-phosphate is a ribonic acid phosphate. It derives from a D-ribonic acid. It is a conjugate acid of a 2-carboxylato-D-arabinitol 1-phosphate(3-). +20849043,"Homocysteinate is an alpha-amino acid anion that is the conjugate base of homocysteine, obtained by deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a homocysteine." +131801240,[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n polyanion is a polyanionic polymer obtained by deprotonation of the carboxy groups of [(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid anion. +17038,"Captafol is a dicarboximide that captan in which the trichloromethyl group is replaced by a 1,1,2,2-tetrachloroethyl group. A broad-spectrum fungicide used to control diseases in fruit and potatoes, it is no longer approved for use in the European Community. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide." +211457,(S)-nicotine 1-N-oxide is a member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It derives from a (S)-nicotine. +12235229,"(9R,10S)-dihydroxyoctadecanoic acid is a dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9R and 10S. It has a role as a Brassica napus metabolite. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is an enantiomer of a (9S,10R)-dihydroxyoctadecanoic acid." +11966167,"Pent-2-enoyl-CoA is an alk-2-enoyl-CoA, a short-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a pent-2-enoyl-CoA(4-)." +2197,"Anisindione is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane." +57339281,"3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid." +91972274,"Methoxymycolate type-2 (VIII) is the conjugate base of methoxymycolic acid type-2 (VIII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain." +68072,"O-orsellinic acid is a dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is a conjugate acid of an o-orsellinate." +134160293,"Alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence." +19756061,22-methyltetracosan-1-ol is a very long-chain primary fatty alcohol that is tetracosan-1-ol substituted by a methyl group at position 22. It derives from a tetracosan-1-ol. +86583359,"Phe-Tyr-Asp is a tripeptide composed of L-phenylalanine, L-tyrosine and L-aspartic acid joined by peptide linkages. It has a role as a human urinary metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-tyrosine." +86583452,"(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate is a hydroxy fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid." +71581055,"(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-)." +66601773,"(S)-oxathiapiprolin is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has S configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (R)-oxathiapiprolin." +5864,"Tetrahydrocortisol is a 3alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a 5beta-pregnane." +8843,"Citral is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as a flavouring agent, a fragrance, an insecticide, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and a metabolite. It contains a geranial and a neral." +86289242,1-oleylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleylglycerone 3-phosphate. +10321056,"7-oxo-10alpha-cucurbitadienol is a tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a cyclic terpene ketone and a tetracyclic triterpenoid. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane." +3083879,Pyrocatechol sulfate is an aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group. It has a role as a xenobiotic. It is an aryl sulfate and a member of phenols. It derives from a catechol. It is a conjugate acid of a pyrocatechol sulfate(1-). +75124209,Catechol beta-D-glucuronide is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group. It has a role as a mouse metabolite. It is a glucosiduronic acid and a member of phenols. It derives from a catechol. It is a conjugate acid of a catechol beta-D-glucuronide(1-). +16722125,Kadethrin is a member of furans and a member of tetrahydrothiophenes. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a (-)-cis-chrysanthemic acid. +21441734,1-dodecylguanidine(1+) is a guanidinium ion resulting from the protonation of the imino nitrogen of 1-dodecylguanidine. The major species at pH 7.3. It is a conjugate acid of a 1-dodecylguanidine. +6917875,"(S,S)-asenapine maleate is a maleate salt obtained by combining equimolar amounts of (S,S)-asenapine and maleic acid. It contains a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine maleate." +71668395,"(7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid." +16133832,"Ghrelin is a 28-membered appetite-stimulating polypeptide consisting of Gly, Ser, Ser(octanoyl), Phe, Leu, Ser, Pro, Glu, His, Gln, Arg, Val, Gln, Gln, Arg, Lys, Glu, Ser, Lys, Lys, Pro, Pro, Ala, Lys, Leu, Gln, Pro and Arg residues joined in sequence. The O-n-octanoylation of the side-chain hydroxy group of serine-3 (Ser3) is essential for ghrelin's activity. It has a role as an appetite enhancer, an apoptosis inducer, an antineoplastic agent, an antiatherogenic agent and a human metabolite. It is a polypeptide and a peptide hormone." +135409352,6-formylpterin is pterin carrying a formyl group at position 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a reactive oxygen species generator. It is a member of pterins and an aldehyde. +448209,CMP-N-acetyl-beta-neuraminic acid is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains It has a role as a mouse metabolite. It derives from a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-). +146026613,Zolasartan(2-) is a monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is a conjugate base of a zolasartan. +25243248,"Lespeflorin B4 is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a tetrahydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone." +74689,Ethylene glycol monophosphate is a hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. It is a hydroxyalkyl phosphate and a monoalkyl phosphate. It derives from an ethylene glycol. +53321447,"5-hydroxy-3-(4-hydroxy-3-methyl-but-2-enyl)-8,8-dimethyl-2-(2,4,5-trihydroxy-phenyl)-8H-pyrano[2,3-f]chromen-4-one is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and an extended flavonoid." +25245027,"(5R)-carbapenem-3-carboxylate is a monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-carbapenem-3-carboxylic acid." +14275216,"Cis-9-nonadecenoic acid is a monounsaturated fatty acid that is nonadecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between the carbons at positions 9 and 10. It has been isolated from the spores of reishi mushroom, Ganoderma lucidum, and found to inhibit tumour cell proliferation and induce apoptosis of HL-60 cells. It has a role as a fungal metabolite, an apoptosis inducer and an antineoplastic agent. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid." +5289426,Tetraethylarsonium is an arsonium ion consisting of four ethyl groups attached to a central arsonium. It derives from a hydride of an arsonium. +5460701,Methylarsonate(1-) is an organoarsonic acid anion. It is a conjugate base of a methylarsonic acid. It is a conjugate acid of a methylarsonate(2-). +5460100,L-2-amino-3-oxobutanoate is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It derives from a butyrate. It is a conjugate base of a L-2-amino-3-oxobutanoic acid and a L-2-amino-3-oxobutanoic acid zwitterion. +25246209,"UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine." +102189648,"2,4-dihydroxy-3,5,6-trimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups. It is a dihydroxybenzaldehyde and a polyketide." +44421596,"(R)-talarozole is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (R)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (S)-talarozole." +52931191,N-(docosanoyl)heptadecasphingosine-1-phosphocholine is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a C17 sphingosine and a docosanoic acid. +5333,"Sulfanilamide is a sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a substituted aniline, a sulfonamide antibiotic and a sulfonamide." +122198203,"Isoeugenol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of isoeugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an isoeugenol sulfate." +56598205,"Isobrucine is a monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and an aromatic ether." +5234,Sodium chloride is an inorganic chloride salt having sodium(1+) as the counterion. It has a role as an emetic and a flame retardant. It is an inorganic chloride and an inorganic sodium salt. +25164057,"3,8'-biflaviolin is a ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,2'-diolate." +18611297,"4-hydroxy-L-lysine is a hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4. It is a hydroxy-L-lysine, a non-proteinogenic L-alpha-amino acid and a 4-hydroxylysine. It is a conjugate base of a 4-hydroxy-L-lysine(1+)." +25137901,Benzylpenicillin benzathine is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-). +88513,"Leu-Leu-Tyr is a tripeptide composed of L-leucine, L-leucine and L-tyrosine joined in sequence by peptide linkages. It derives from a L-tyrosine and a L-leucine." +56611864,Beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. It has a role as an epitope. +52951634,"Pierreione D is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite and a plant metabolite." +16722122,"ZXI 8901 is an organofluorine insecticide, an organofluorine acaricide and an organobromine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid." +612,2-hydroxypropanoic acid is a 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has a role as a Daphnia magna metabolite and an algal metabolite. It derives from a propionic acid. It is a conjugate acid of a lactate. +71768126,"1-oleoyl-3-palmitoyl-sn-glycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively (the S-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol and a 1,3-diacyl-sn-glycerol." +60857,"Zolmitriptan is a member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is a member of tryptamines and an oxazolidinone. It derives from a N,N-dimethyltryptamine." +72551485,"(2R,3S)-cis-epsilon-viniferin is a stilbenoid that is the (2R,3S)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3R)-cis-epsilon-viniferin." +91845976,Beta-D-Xylf-(1->6)-beta-D-Glcp is a glycosylglucose consisting of beta-D-xylofuranose and beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a beta-D-xylofuranose and a beta-D-glucose. +6920223,Picolinate is a pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is a conjugate base of a picolinic acid. +5288903,Beta-D-GlcpNAc-(1->6)-beta-D-Galp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose. +67815,Perfluorobutanesulfonic acid is a perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. It has a role as a surfactant. +124079398,"Alpha-L-FucpNAc-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-GalpO[CH2]5NH2 is a linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a glycoside and a trisaccharide derivative." +91846589,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide." +25257394,Beta-D-GalpNAc-(1->4)-beta-D-Glcp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-beta-D-galactosamine. +71464589,"Glu-Asp-Ile is a tripeptide composed of L-glutamic acid, L-aspartic acid and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-isoleucine." +71768168,1-palmityl-2-acetyl-3-oleoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and oleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an oleic acid. +5310966,"Varenicline is an organic heterotetracyclic compound that acts as a partial agonist for nicotinic cholinergic receptors and is used (in the form of its tartate salt) as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It is a secondary amino compound, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a varenicline(1+)." +136165272,7-formamidino-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position. It is a pyrrolopyrimidine and a carboxamidine. It derives from a 7-carboxy-7-deazaguanine. It is a conjugate base of a 7-formamidino-7-deazaguanine(1+). +135398621,GDP-4-dehydro-6-deoxy-alpha-D-mannose is a GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-). +86289800,"(2E)-14-hydroxytetradec-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-tetradecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid." +91972215,"Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +441833,"Polypodine B is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 5beta-hydroxy steroid, a tertiary alpha-hydroxy ketone and a phytoecdysteroid." +1242,"1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is a benzazepine, a member of catechols and a secondary amino compound." +25241488,"C5-indocyanine cation is the cationic form of a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion." +72193674,"Chrysoeriol 7-O-gentiobioside is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a gentiobiosyl moiety. It has a role as a metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative, a gentiobioside and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone." +91825594,3-dehydrocarnityl CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a 3-dehydrocarnitine. It is a conjugate acid of a 3-dehydrocarnityl CoA(3-). +10459280,"Ochrocarpinone B is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol and an aromatic ketone." +91861096,"2-O-sulfo-beta-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-GlcpNS is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide, a member of sulfamic acids, an oligosaccharide sulfate, a monocarboxylic acid and an enol." +11705156,"Ganoderone A is a tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has a role as a metabolite and an anti-HSV-1 agent. It is a tetracyclic triterpenoid, a diketone and a primary alcohol. It derives from a hydride of a lanostane." +124017,"Procyanidin B5 is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin." +5281121,"Anthemis glycoside A is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, a disaccharide derivative, an O-acyl carbohydrate and a nitrile. It derives from a trans-cinnamic acid." +135398629,Guanosine 3'-diphosphate 5'-triphosphate is a guanosine bisphosphate having a diphosphate at the 3'-position and a triphosphate at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine bisphosphate and a guanosine 5'-phosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate hexaanion. +53354922,"(-)-duryne C is an enyne that is (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound." +6443882,N-oleoylsphingosine-1-phosphocholine is a N-octadecenolsphingosine-1-phosphocholine in which the acyl group specified is 9Z-octadecenoyl. It has a role as a mouse metabolite. It derives from an oleic acid. +91855699,Beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine. +132282136,Oscr#16-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#16. It derives from an oscr#16. It is a conjugate acid of an oscr#16-CoA(4-). +16736978,"Ku-0063794 is a member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyridopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of benzyl alcohols." +160824,"2,5-dimethyl-p-phenylenediamine is a primary arylamine that is p-xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine. It has a role as an allergen. It derives from a hydride of a p-xylene." +11061975,"Rotundifolioside A is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a trisaccharide derivative, a cyclic ether and a bridged compound. It derives from a hydride of an ursane." +91852565,"Alpha-D-Manp-(1->6)-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-D-glucosamine." +7017,Biphenyl-2-ol is a member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has a role as an environmental food contaminant and an antifungal agrochemical. It derives from a hydride of a biphenyl. +25920884,"1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea is a member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyrrolopyridine, an aromatic ether, a primary amino compound and a member of phenylureas." +86289858,"Bhos#40 is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,22-dihydroxybehenic acid [(3R)-3,22-dihydroxydocosanoic acid] with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxybehenic acid." +251524,5-oxotetrahydrofuran-2-carboxylic acid is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a gamma-lactone and a monocarboxylic acid. +10632596,"1-(2-phenylethyl)imidazolidine-2,4,5-trione is an imidazolidinone that is parabanic acid substituted by a 2-phenylethyl group at position 1. It has a role as a metabolite. It derives from a parabanic acid." +104272,18-methylnonadecan-1-ol is a long-chain primary fatty alcohol that is nonadecan-1-ol substituted by a methyl group at position 18. It derives from a hydride of a nonadecane. +76230,"4-hydroxy-8-methoxyquinaldic acid is a quinolinemonocarboxylic acid that is kynurenic acid which is substituted by a methoxy group at position 8. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a quinolinemonocarboxylic acid and a monohydroxyquinoline. It derives from a kynurenic acid." +91825596,"N,N,N-trimethylglycyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of glycine betaine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a glycine betaine. It is a conjugate acid of a N,N,N-trimethylglycyl-CoA(3-)." +13386157,"2-(methyldithio)pyridine-N-oxide is a pyridine alkaloid that is pyridine N-oxide substituted by a methyldisulfanyl group at position 2. Isolated from Allium stipitatum, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of pyridine N-oxides, an organic disulfide and a pyridine alkaloid. It derives from a pyridine N-oxide." +25201139,"1D-myo-inositol 1,3-biphosphate(4-) is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is a conjugate base of a myo-inositol 1,3-bisphosphate." +3372,"Fluphenazine is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an anticoronaviral agent. It is an organofluorine compound, a member of phenothiazines and a N-alkylpiperazine. It derives from a hydride of a 10H-phenothiazine." +9856584,Asp-Met is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-methionine. It derives from a L-aspartic acid and a L-methionine. +69475,"Phenylpropiolic acid is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is an alpha,beta-unsaturated monocarboxylic acid, an acetylenic compound and a member of benzenes. It derives from a propynoic acid." +7339,"5-O-phosphono-alpha-D-ribofuranosyl diphosphate is a derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of a 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-)." +23615404,L-xylulose 5-phosphate is the 5-O-phospho derivative of L-xylulose. It has a role as an Escherichia coli metabolite. It derives from a L-xylulose. It is a conjugate acid of a L-xylulose 5-phosphate(2-). It is an enantiomer of a D-xylulose 5-phosphate. +4060207,3-phenyllactate is a 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. It derives from a lactate. It is a conjugate base of a 3-phenyllactic acid. +25201303,"UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid." +36981,"3,5-dichlorobiphenyl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene." +90659898,"(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-), an omega-hydroxy fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA." +482788,"Reynosin is a sesquiterpene lactone of the eudesmanolide group, found particularly in Magnolia grandiflora and Laurus nobilis. It has a role as a metabolite. It is a sesquiterpene lactone and an organic heterotricyclic compound." +10953398,DT6 is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue. +74280,Indole-5-carboxylic acid is an indolecarboxylic acid in which the carboxy group is the only substituent and is located at position 5. It has a role as a plant metabolite. +71728460,"1-stearoyl-2-arachidonoyl-3-oleoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as stearoyl, arachidonoyl and oleoyl respectively. It derives from an oleic acid, an arachidonic acid and an octadecanoic acid." +5288075,"1,2-di-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. It derives from a linoleic acid." +16061189,"Adonixanthin is a carotenone that consists of beta,beta-caroten-4-one bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'R diastereomer). It has a role as an algal metabolite, an animal metabolite, a marine metabolite, a bacterial metabolite, a plant metabolite and an antineoplastic agent. It is a cyclic ketone, a secondary alcohol and a carotenone." +25245112,"Aspulvinone E(1-) is an organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone E." +644025,"(R)-ketamine is the R- (less active) enantiomer of ketamine. It has a role as an intravenous anaesthetic, an analgesic and a NMDA receptor antagonist. It is an enantiomer of an esketamine." +11669392,"7-O-galloyltricetiflavan is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 7 of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a gallate ester and a tetrahydroxyflavan. It derives from a flavan." +70678885,Lipoxin B4(1-) is a hydroxy fatty acid anion obtained by the deprotonation of the carboxy group of lipoxin B4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin B4. +11090531,"Ergosta-5,7,22,24(28)-tetraen-3beta-ol is a 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane." +70678978,Alpha-D-ribose 1-methylphosphonate 5-triphosphate is a ribose triphosphate that is alpha-D-ribose having a triphosphate group at position 5 as well as a methylphosphonate group at position 1. It is an organic phosphonate and a ribose triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-). +9840259,N-glycoloyl-alpha-neuraminic acid is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre. +9908983,"Cholesta-5,7-dien-3beta,25-diol is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 25-hydroxy steroid, a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol." +3713609,Dopaminium(1+) is an ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a dopamine. +46173081,"(S)-3-hydroxylauroyl-CoA(4-) is tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxylauroyl-CoA." +11673949,"Ascidiathiazone A is an organic heterotricyclic compound, that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a monocarboxylic acid, an alkaloid, an organic heterotricyclic compound, a sulfone and a member of p-quinones." +7257,"3,4-dichloroaniline is a dichloroaniline having the two chloro-substituents at the 3- and 4-positions. It has a role as an epitope and a xenobiotic. It derives from a 1,2-dichlorobenzene." +90659864,"N(1),N(8)-bis(sinapoyl)-spermidine(1+) is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a N(1),N(8)-bis(sinapoyl)-spermidine." +10322152,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc6S is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide and an oligosaccharide sulfate. It derives from a N-acetyllactosamine." +16088021,Alogliptin benzoate is a benzoate salt obtained by combining equimolar amounts of alogliptin and benzoic acid. Used for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It contains an alogliptin(1+). +86289601,"5'-d[GCGTGAT(6-4)TATGGAC]-3' is a single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues." +86289297,"Alpha-D-GlcpNAc-(1->2)-3,6-diPEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3 and O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate." +25200341,3alpha(S)-strictosidinium(1+) is conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate base of a 3alpha(S)-strictosidine. +10856614,"Alpha-selinene is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes." +166768,4-hydroxymandelonitrile is a cyanohydrin that is obtained by the formal addition of hydrogen cyanide to the aldehyde group of 4-hydroxybenzaldehyde. It derives from a mandelonitrile. +26124,"Quinalphos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a quinoxalin-2-ol." +122391234,"1-hexadecanoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a 9,10-epoxyoctadecanoic acid." +53477651,"Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CO2Me is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a trisaccharide derivative and a methyl ester." +86583405,"1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate." +7577,"4,4'-diaminodiphenylmethane is an aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group. It has a role as a carcinogenic agent and an allergen. It derives from a hydride of a diphenylmethane." +21635003,Lansic acid is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid and a dicarboxylic acid. +5462210,Decaprenyl diphosphate is a polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +10839555,"Globostellatic acid D is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an ether, an oxo monocarboxylic acid and a diol. It is a conjugate acid of a globostellatate D(1-)." +9548652,"Thiosulfurous acid is a sulfur oxoacid. It is a conjugate acid of a thiosulfite(1-). It is a tautomer of a sulfurothionous O,O-acid." +11504295,"Olodaterol is a member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a benzoxazine, a member of phenols, an aromatic ether, a secondary alcohol and a secondary amino compound. It is a conjugate base of an olodaterol(1+)." +138911132,"Myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding O-beta-D-glucosyl-(1->2)-beta-D-glucoside. Identified in PMID 29667287 Fig. S17, peak 8. It is a glycosyloxyflavone and a sophoroside. It derives from a myricetin 3-O-beta-D-glucopyranoside. It is a conjugate acid of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-)." +16061059,9(R)-HODE is a 9-HODE in which the 9-hydroxy group has R-stereochemistry. It is a conjugate acid of a 9(R)-HODE(1-). It is an enantiomer of a 9(S)-HODE. +25224569,"Maackiaflavanone B is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, prenyl groups at positions 8 and 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent." +11668,Ethanesulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of an ethanesulfonate. +189065,"Chrysosplenol C is a trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has a role as a plant metabolite, an antineoplastic agent and an antiviral agent. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin." +440086,6-acetamido-3-oxohexanoic acid is a 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. It is a 3-oxo monocarboxylic acid and a member of acetamides. It derives from a 3-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-3-oxohexanoate. +91857587,"Alpha-D-GlcpNAc-(1->4)-beta-D-Manp is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-mannopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylmannose derivative. It derives from a N-acetyl-alpha-D-glucosamine and a beta-D-mannose." +86289447,Aclacinomycin N zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N. +135398658,"Folic acid is an N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation. It has a role as a B vitamin, a human metabolite, a nutrient and a mouse metabolite. It is a member of folic acids and a N-acyl-amino acid. It derives from a pteroic acid. It is a conjugate acid of a folate(2-)." +90657866,(Z)-hex-3-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (Z)-hex-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (Z)-hex-3-enoyl-CoA. +131708314,"HP_dp12_0001 is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin dodecasaccharide, an oligosaccharide sulfate and an amino oligosaccharide." +21117969,"Decarbamoylsaxitoxin is a pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has a role as a marine metabolite, a neurotoxin, a toxin, a bacterial metabolite and a xenobiotic. It is a pyrrolopurine, a member of guanidines, a ketone hydrate, a primary alcohol and an alkaloid." +11966286,Sapphyrin is a cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage. +656958,"Tiamulin is a carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It is a carbotricyclic compound, a carboxylic ester, a cyclic ketone, a tertiary amino compound, a secondary alcohol, an organic sulfide, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a Pleuromutilin." +126843479,"Hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyodeoxycholic acid 24-O-(beta-D-glucuronide)." +14332899,"(+)-catechin-3'-methyl ether is a member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has a role as a plant metabolite. It is a catechin, a polyphenol and a monomethoxybenzene. It derives from a (+)-catechin." +64982,"Baicalin is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It has a role as a non-steroidal anti-inflammatory drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a prodrug and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone, a dihydroxyflavone and a monosaccharide derivative. It derives from a baicalein. It is a conjugate acid of a baicalin(1-)." +86583472,"2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-) is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose." +5378823,"7,4'-dimethylkaempferol is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has a role as an antioxidant and a plant metabolite. It is a dimethoxyflavone, a dihydroxyflavone and a member of flavonols. It derives from a kaempferol." +54672535,"Hermannioside A is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl residue at position 7 and a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via glycosidic linkages. It has been isolated from Anthyllis hermanniae. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a quercetin O-glycoside and a trihydroxyflavone." +6305,"L-tryptophan is the L-enantiomer of tryptophan. It has a role as an antidepressant, a nutraceutical, a micronutrient, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tryptophan and a L-alpha-amino acid. It is a conjugate base of a L-tryptophanium. It is a conjugate acid of a L-tryptophanate. It is an enantiomer of a D-tryptophan. It is a tautomer of a L-tryptophan zwitterion." +185742,"O-ureido-D-serine is a serine derivative that is D-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a D-serine derivative and a D-alpha-amino acid. It is a tautomer of an O-ureido-D-serine zwitterion." +70678744,"IC202A is a N-oxide isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a N-oxide and a primary amino compound." +442503,"Acanthicifoline is a 2,7-naphthyridine derivative that is 1,4-dihydro-2,7-naphthyridin-3(2H)-one which is substituted at positions 1 and 5 by methyl and methoxy groups, respectively. It derives from a hydride of a 2,7-naphthyridine." +91847698,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc is a branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is an amino hexasaccharide and a glucosamine oligosaccharide." +83797,4-penten-2-one is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound. +441694,"Hirsutidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2. It has a role as a plant metabolite." +53239695,Beta-Glcp-(1->6)-{beta-Glcp-(1->6)-{[beta-Glcp-(1->3)]5}-[beta-Glcp-(1->3)]5}-[beta-Glcp-(1->3)]4-beta-Glcp is a beta-D-glucan consisting of [3)-beta-D-Glcp-(1->]15 in which the fifth and tenth glucosides from the reducing end are substituted at position 6 by beta-D-glucoside residues. +53479704,"1-(6Z,9Z,12Z,15Z)-octadecatetraenoyl-2(15Z)-tetracosenoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (15Z)-tetracosenoyl respectively. It has a role as a metabolite." +5283823,"3beta,6beta-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid with hydroxy groups located at positions 3beta and 6beta. It has a role as a metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 3beta-hydroxy steroid and a 6beta-hydroxy steroid." +16126797,N-acetyl-D-galactosaminic acid is a carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido. It is a carbohydrate acid derivative and a monocarboxylic acid. It derives from a D-galactonic acid. It is a conjugate acid of a N-acetyl-D-galactosaminate. +71581157,"(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA." +91828222,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +70697956,"Robinetinidol-(4alpha,8)-gallocatechin is a ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a gallocatechin." +131708369,"4,4'-diapolycopen-4-oate is a monocarboxylic acid anion that is the conjugate base of 4,4'-diapolycopen-4-oic acid; obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4,4'-diapolycopen-4-oic acid." +25060473,"S-(2-succinyl)-L-cysteine is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has a role as a Maillard reaction product and a human metabolite. It is a L-cysteine thioether and a tricarboxylic acid." +6438629,All-trans-4-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human metabolite. It is a retinoid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-hydroxyretinoate. +161048,"1,2-bis(octadec-9-enoyl)phosphatidic acid is a phosphatidic acid (36:2) in which both acyl groups are specified as octadec-9-enoyl. It has a role as a mouse metabolite and a rat metabolite." +71464511,"(13Z,16Z)-docosadienoylcarnitine is an O-acylcarnitine having (13Z,16Z)-docosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +441091,"4'-chlorobiphenyl-2,3-diol is a member of the class of hydroxybiphenyls that is catechol in which the hydrogen at position 3 is replaced by a p-chlorophenyl group. It is a diol, a member of catechols, a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-2,3-diol and a 4-chlorobiphenyl." +124052,"Glabridin is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as an antiplasmodial drug. It derives from a hydride of a (R)-isoflavan." +135563669,Oligo(alpha2->8KDN) (DP = 2--7) is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It derives from a deamino-alpha-neuraminic acid. +99282,Gly-Asn is a dipeptide formed from glycine and L-asparagine residues. It has a role as a metabolite. It is a tautomer of a Gly-Asn zwitterion. +135403802,"Hematein is an organic heterotetracyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four hydroxy substituents at positions 3, 4, 6a and 10. It has a role as a histological dye. It is an enol, an organic heterotetracyclic compound, a member of phenols, a member of quinomethanes and a tertiary alcohol." +18666812,"5-amino-6-(5-phospho-D-ribitylamino)uracil is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a ribitol phosphate, an alditol 5-phosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phosphoribitylamino)uracil(2-)." +119258,"Astilbin is a flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as a radical scavenger, an anti-inflammatory agent and a plant metabolite. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin. It is an enantiomer of a neoastilbin." +11966217,Cis-dodec-3-enoyl-CoA is a dodecenoyl-CoA. It derives from a coenzyme A and a cis-3-dodecenoic acid. It is a conjugate acid of a cis-dodec-3-enoyl-CoA(4-). +15118774,"Myricetin 7-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose." +9862,"Sulcatone is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone." +54672086,"Diplotasin is a hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a hydroxy homoflavonoid, an aromatic ether and an organic heterotetracyclic compound." +10785428,"Didemnimide D is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite." +92431,"Clodinafop-propargyl is a carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It is a carboxylic ester, an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a propyzamide. It derives from a prop-2-yn-1-ol and a clodinafop." +53239705,Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide. +49831446,"(E)-4,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a polyphenol. It derives from a trans-chalcone." +11560225,"(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride is a hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)." +25244953,Leukotriene E4(1-) is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has a role as a human metabolite. It is a dicarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene E4. +71296183,4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate. It is a conjugate base of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate. +46931097,D-hamamelose 2(1)-phosphate(2-) is dianion of D-hamamelose 2(1)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-hamamelose 2(1)-(dihydrogen phosphate). +25244528,Gibberellin A12(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A12. +54725755,N-benzoyl-4-hydroxyanthranilate is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is a conjugate base of a N-benzoyl-4-hydroxyanthranilic acid. +12699,"N-methyl-N-nitrosourea is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent." +3883,"Lansoprazole is a member of benzimidazoles, a member of pyridines and a sulfoxide. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug." +641256,"(2E,4E)-2,4-hexadien-1-ol is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol." +135398717,"3-demethylubiquinone-6 is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-hexaprenyl group at position 6. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones." +54672171,"Purpurquinone A is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, an enone, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid." +50994612,"Smenospongines C is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite and an animal metabolite. It is a sesquiterpenoid, an enol, a monocarboxylic acid, a beta-amino acid and a member of monohydroxy-1,4-benzoquinones." +104598,"3,4-dimethoxybenzyl acetate is an acetate ester obtained by the formal condensation of (3,4-dimethoxyphenyl)methanol (veratryl alcohol) with acetic acid. It is an acetate ester and a dimethoxybenzene. It derives from a (3,4-dimethoxyphenyl)methanol." +67221,"Chromotropic acid is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5. It has a role as an indicator. It is a naphthalenesulfonic acid and a member of naphthalenediols." +20055981,"Foresaconitine is a diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a benzoate ester and an aromatic ether. It derives from a hydride of an aconitane." +135563687,"(2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylate is a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid." +23621393,4alpha-methyl-5alpha-cholest-8(14)-en-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8(14)-en-3beta-ol bearing an alpha-methyl substituent at position 4. It is a 3beta-sterol and a cholestanoid. +5463904,Ethyl (2E)-2-decenoate is a fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-decenoic acid. +5460435,"Alangiside is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines, an aromatic ether, an olefinic compound, a member of phenols, an organic heterotetracyclic compound and a terpene glycoside." +70697836,"Schiprolactone A is a tetracyclic triterpenoid isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a lactone and an acetate ester." +5288336,"Alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a branched tetrasaccharide consisting of alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->2) and (1->4), to the mannose residue of which is also linked (1->3) an alpha-D-abequose residue. The structure constitutes a possible epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope." +37517,"Iprodione is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of ureas, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide." +53355342,"Ananolignan E is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a secondary alcohol." +6365572,"Thiogeraniol is a thiol that is geraniol in which the hydroxy group has been replaced by a thiol group. It is a thiol, an olefinic compound and a monoterpenoid." +86289325,1-palmityl-2-acetyl-3-palmitoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and palmitoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid. +44176374,"N(6),N(6),O-tridemethylpuromycin 5'-phosphate is a puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function)." +146672234,"Nataloe-emodin(1-) is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin." +5473495,Iodine green(2+) is an iminium ion that forms the cationic portion of the histological dye 'iodine green'. It is an iminium ion and a quaternary ammonium ion. +72193656,"Petunidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a petunidin." +20112068,"Pregnenolone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of pregnenolone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a pregnenolone sulfate." +194166,"Caldariellaquinone is a 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila. It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of p-quinones." +5280552,2-caffeoylisocitric acid is the 2-caffeoyl derivative of isocitric acid. It derives from an isocitric acid. It is a conjugate acid of a 2-caffeoylisocitrate(3-). +7010497,N(2)-methyl-L-lysine is a N-methyl-L-amino acid that is the N(alpha)-methyl derivative of L-lysine. It is a L-lysine derivative and a N-methyl-L-alpha-amino acid. +86289257,1-oleoylglycerone 3-phosphate(2-) is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoylglycerone 3-phosphate. +5280435,"Phytol is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a plant metabolite, a schistosomicide drug and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol." +444773,"N-(5'-phosphopyridoxyl)-L-alanine is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-L-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-D-alanine." +119058144,"15(S)-HEPE(1-) is a HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a HEPE(1-) and a long-chain fatty acid anion. It is a conjugate base of a 15(S)-HEPE. It is an enantiomer of a 15(R)-HEPE(1-)." +72853,"Chaulmoogric acid is a monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has a role as a plant metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a cyclopentenyl fatty acid." +8314,2-methylbutyric acid is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate. +6955724,"Paroxetinium(1+) is an organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a paroxetine." +25074411,Ubiquinol-8 is a ubiquinol in which the polyprenyl substituent is octaprenyl. It has a role as an antineoplastic agent. It is an ubiquinol and a polyprenylhydroquinone. +46197718,"Platencin A3 is a polycyclic cage that is the 4-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin." +70697767,"Samaderine C is a quassinoid isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a lactone, a triol, a secondary alcohol, an organic heteropentacyclic compound, a quassinoid and a cyclic ketone." +11332792,1-methoxy-3-(aminomethyl)indole is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 1 has been replaced by a methoxy group. It has a role as a plant metabolite. +40490611,"Prostaglandin D3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin D3." +122198216,Arachidonoylcholine is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has a role as a cholinergic agonist. It derives from an arachidonic acid. +72724,"Alantolactone is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound." +165196,"Trifluoro-L-methionine is an L-alpha-amino acid, methionine, with the S-methyl group trifluoro-substituted. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-methionine derivative." +122164817,Quininib(1+) is an organic cation resulting from the protonation of the nitrogen of quininib. The major species below pH 4. It is a conjugate acid of a quininib. +13939876,"2-deoxyecdysone is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It is a conjugate acid of a 2-deoxyecdysone 22-phosphate(2-). It derives from a hydride of a 5beta-cholestane." +3587888,"O,2,3-trimethyltyrosine is a non-proteinogenic alpha-amino acid that is tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is a non-proteinogenic alpha-amino acid, a tyrosine derivative and a monomethoxybenzene." +22235201,"Cloransulam is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonic acid with the amino group of 2-amino-3-chlorobenzoic acid. The methyl ester of cloransulam, generally known as cloransulam-methyl, is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It has a role as a herbicide. It is a monocarboxylic acid, a sulfonamide, an aromatic ether, an organofluorine compound, a member of monochlorobenzenes and a member of triazolopyrimidines." +164706,"N-(alpha-L-glutamyl)-2-naphthylamine is an L-glutamic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamic acid derivative. It is a conjugate acid of a N-(alpha-L-glutamyl)-2-naphthylamine(1-)." +11688533,"N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 2-[1,1'-bi(cyclopropyl)-2-yl]aniline. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a ring assembly and a member of cyclopropanes." +119081,"ICRF-193 is an N-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The meso isomer. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer and an antineoplastic agent." +86583347,"NVP-BHS345 is a member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group. It is a member of pyrimidines, a nitrile, an imidazoquinoline and a member of ureas." +5282199,"Teprenone is a terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has a role as an anti-ulcer drug, a cardioprotective agent, a hepatoprotective agent, a nephroprotective agent, a neuroprotective agent and a Hsp70 inducer. It is a methyl ketone and a terpene ketone. It contains a geranylgeranyl group." +182463,"Cyanidin 3,7-di-O-beta-D-glucoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3,7-di-O-beta-D-glucoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3,7-di-O-beta-D-glucoside." +5283140,"Thromboxane B3 is a member of the class of thromboxanes B that is (5Z,13E,17Z)-thromboxa-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a mouse metabolite and a human metabolite." +3639,"Hydrochlorothiazide is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound." +44755006,"2-amino-cPuMP is a 3',5'-cyclic purine nucleotide having 2-aminopurine as the nucleobase. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a primary amino compound. It derives from a 2-aminopurine." +52926066,1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-). +6857402,"(2R,3S)-3-isopropylmalate(2-) is a 3-isopropylmalate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2R,3S)-3-isopropylmalic acid." +14525327,Mogrol is a tetracyclic triterpenoid that is cucurbitadienol in which the side-chain double bond (position 24-25) has undergone formal oxidation to introduce hydroxy groups at positions 24 and 25 (the 24R stereoisomer). It is a biometabolite of mogrosides found in Siraitia grosvenorii. It has a role as an antineoplastic agent. It is a tetracyclic triterpenoid and a hydroxy seco-steroid. It derives from a cucurbitadienol. +5363240,(4E)-7-methyldec-4-ene is an alkene that is (4E)-dec-4-ene with a methyl group at position 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +24893138,"Norajmaline is an organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety. It is a tertiary amino compound, a secondary amino compound, a secondary alcohol, an indole alkaloid, a bridged compound, an organonitrogen heterocyclic compound and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a norajmaline(1+)." +71581003,"3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-)." +101608815,"4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)." +135413636,"Metamitron-desamino is a member of the class of 1,2,4-triazines that is metamitron in which the amino group has been replaced by a hydrogen atom. It is a metabolite of metamitron. It has a role as a marine xenobiotic metabolite. It derives from a metamitron." +8129,"1-heptanol is an alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol, an alkyl alcohol and a volatile organic compound. It derives from a hydride of a heptane." +10198594,"FD-211 is a delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a hydroxy group at position 3 and propenyl groups at positions 5 and 7. Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, an organic heterobicyclic compound and a secondary alcohol." +70789003,Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp is alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the reducing-end glucose is beta. It has a role as an epitope. +91972272,"Methoxymycolate type-3 (IX) is the conjugate base of methoxymycolic acid type-3 (IX). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain." +15560275,"(+)-alpha-gurjunene is a tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has a role as a plant metabolite. It is a carbotricyclic compound, a sesquiterpene and a polycyclic olefin. It is an enantiomer of a (-)-alpha-gurjunene." +146170787,"3-{beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl}-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and one [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeat (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol." +57400365,"1,2-di-(alpha-linolenoyl)-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as alpha-linolenoyl. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid." +90657568,"Quercetin 3-O-gentiotetroside is a quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a quercetin O-glucoside, a tetrahydroxyflavone and a tetrasaccharide derivative." +5460076,"4,4-dimethyl-5alpha-cholest-7-en-3beta-ol is a cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholest-7-ene." +51351748,Beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose is a linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages. +70678981,Azilsartan medoxomil(1-) is an organic anion obtained by deprotonation of the oxadiazolone ring of azilsartan medoxomil. It is a conjugate base of an azilsartan medoxomil. +134820092,"(S,S)-2,5-di-(p-hydroxybenzyl)piperazine is a member of the class of piperazines that is piperazine in which the pro-S hydrogens at positions 2 and 5 have each been replaced by a p-hydroxybenzyl group. It is a secondary amino compound, a polyphenol and a member of piperazines. It is a conjugate base of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+)." +5371560,"Dicrotophos is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an avicide and an agrochemical." +91826538,ENPVVHFFYNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. It has a role as an epitope. +53262346,"(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3." +136262914,Rifampicin zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin. It is a tautomer of a rifampicin. +56927794,"UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose. It is a conjugate acid of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-)." +18771,"Dithianon is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones." +51404094,"15(R)-HETE(1-) is a 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HETE." +446834,5-hydroxyferulic acid is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a hydroxycinnamic acid and a methoxycinnamic acid. It is a conjugate acid of a 5-hydroxyferulate. +439269,(-)-ureidoglycolic acid is the (-)-enantiomer of ureidoglycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (-)-ureidoglycolate. It is an enantiomer of a (+)-ureidoglycolic acid. +11527333,"Diclocymet is a diastereoisomeric mixture comprising equimolar amounts of (1R,2S)- and (1R,2R)-diclocymet. A fungicide used for the control of rice blast in paddy fields. It also shows some activity against paddy field insect pests including rice water weevil and rice-stem borer. Diclocymet is moderately toxic to fish. It has a role as a xenobiotic, an insecticide, a melanin synthesis inhibitor and an antifungal agrochemical. It is a diastereoisomeric mixture and an amide fungicide. It contains a (1R,2S)-diclocymet and a (1R,2R)-diclocymet." +87840,"Acrophylline is a quinoline alkaloid that is furo[2,3-b]quinolin-4-one bearing additional 3,3-dimethylallyl and methoxy substituents at positions 9 and 7 respectively. It has a role as a plant metabolite. It is a furoquinoline, a quinoline alkaloid, an aromatic ether and an olefinic compound." +56927942,Maltose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 1-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 1-phosphate. +2000,N-acetylphenylalanine is the N-acetyl derivative of phenylalanine. It has a role as an antidepressant and a metabolite. It is a N-acetyl-amino acid and a phenylalanine derivative. +7016078,Leu-Asn is a dipeptide composed of L-leucine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine. +16865,4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of benzoic acids and a member of phenyl acetates. +121232659,"4-iminobutane-1,2,3-triol is a triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4. It is an aldimine and a triol. It derives from a hydride of a butane." +5326566,"Lumichrome is a compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has a role as a plant metabolite. It derives from an alloxazine. It is a tautomer of a 7,8-dimethylisoalloxazine." +145068,"Nitric oxide is a nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. It has a role as a neurotransmitter, a signalling molecule, a vasodilator agent, a bronchodilator agent, a radical scavenger, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a nitrogen oxide, an inorganic radical, a member of reactive nitrogen species and a member of reactive oxygen species." +11326613,"Chromopyrrolic acid is a pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups. It has a role as a bacterial metabolite. It is a member of indoles and a pyrroledicarboxylic acid. It is a conjugate acid of a chromopyrrolate(2-)." +16192751,GS4012 is a hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has a role as a VEGF activator. It is a hydrochloride and a pyridinium salt. It contains a GS4012 free base(1+). +5357444,"7-hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one is a hydroxycoumarin that is coumarin substituted by a hydroxy group at position 7, a propyl group at position 4 and a 4-methoxyphenyl group at position 3. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin." +70679215,N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +40490656,"(8S,9R)-EET is an 8,9-EET in which the epoxy moiety has 8S,9R-configuration. It has a role as a vasoconstrictor agent and a rat metabolite. It is a conjugate acid of an (8S,9R)-EET(1-). It is an enantiomer of an (8R,9S)-EET." +49859653,Fluoroacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid. It derives from a fluoroacetic acid. It is a conjugate acid of a fluoroacetyl-CoA(4-). +54697499,"2-hydroxy-4-quinolone-3-carboxylic acid is a quinolone that is 4-quinolone substituted at positions 2 and 3 by hydroxy and carboxy groups respectively. It is a quinolone, a quinolinemonocarboxylic acid and a hydroxyquinoline." +9576091,"Alanycarb is a carbamate ester and an ethyl ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide." +121875,"Trapoxin A is a homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and a fungal metabolite. It is a homodetic cyclic peptide, an epoxide and a ketone." +132131,"Drummondin D is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, a methyl ketone, an enol, an enone and an aromatic ketone. It derives from a filicinic acid." +51039,"Cefaclor is a cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug and a drug allergen." +1014,"Phosphocholine is the phosphate of choline; and the parent compound of the phosphocholine family. It has a role as an epitope, a hapten, a human metabolite, a mouse metabolite and an allergen. It is a conjugate acid of a choline phosphate(1-)." +124079397,"Beta-D-ManpNAc-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-GalpO[CH2]5NH2 is a linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside." +72193827,"(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA." +70679225,N-(2-hydroxyoctacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine. +46224574,Beta-D-Galp6P-(1->4)-alpha-D-Manp is a disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is a disaccharide phosphate and a glycosylmannose derivative. +17521,"Methiocarb-sulfoxide is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a carbamate ester." +91826527,KGKGKGKGKGENPVVHFFKNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue. +71464499,"O-pimeloylcarnitine is an O-acylcarnitine having pimeloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +5463984,"Benazeprilat is a benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a benzazepine, a dicarboxylic acid and a lactam." +54585161,"Gordonoside P is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane." +86290024,(3Z)-dec-3-en-1-yl hydrogen sulfate is a sulfuric ester of (3Z)-dec-3-en-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dec-3-en-1-yl sulfate. +71296166,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide." +53355897,"12beta-hydroxychaetoviridin C is an azaphilone that is the 12beta-hydroxy derivative of chaetoviridin C. It has been isolated from Chaetomium globosum. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol. It derives from a chaetoviridin C." +9810316,"Gilvusmycin is an antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ketone, a member of phenols, an aromatic ether, a bridged compound and an organonitrogen heterocyclic compound." +70698382,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked also an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide." +46216142,Dolutegravir sodium is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It contains a dolutegravir(1-). +46861533,"N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a member of thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide." +46224593,Arseno-mycothiol(1-) is the anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol. It is a conjugate acid of an arseno-mycothiol(2-). +46226665,"Surfactin B is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone." +10367,Dipicolinic acid is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-). +6508725,"FM 1-43(2+) is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position. It has a role as a fluorochrome. It is a quaternary ammonium ion, a pyridinium ion and a tertiary amine." +3947,"Lofepramine is a dibenzoazepine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone. It has a role as an antidepressant." +46878524,"7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-) is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin." +16091460,"Talosin B is a glycosyloxyisoflavone that is genistein attached to alpha-L-6-deoxy-talopyranosyl residues at positions 7 and 4' respectively. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein." +135433549,7-amido-7-deazaguanosine is a 7-deazaguanosine ribonucleoside that has 7-carbamoyl-7-deazaguanine as the nucleobase. It is present in archaeal tRNA and has also been found in bacterial DNA. It is a 7-deazaguanine ribonucleoside and a primary carboxamide. It derives from a 7-carboxy-7-deazaguanine and an archaeosine. +146170801,"7-(2-hydroxyethyl)-6-methyllumazine is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine." +6428461,"Beta-curcumene is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene." +12313177,Beta-L-Fucp-(1->2)-D-Galp is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose. +5281015,Cis-acetylacrylic acid is a 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone. It derives from a pent-2-enoic acid. +46878558,Tricetin(1-) is the conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a tricetin. +5997,"Cholesterol is a cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has a role as a human metabolite, a mouse metabolite, a Daphnia galeata metabolite and an algal metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid." +136093826,Epoxyqueuosine is a 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is a 7-deazaguanine ribonucleoside and an epoxide. +2726,"Chlorpromazine is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has a role as a phenothiazine antipsychotic drug, an antiemetic, a dopaminergic antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines, an organochlorine compound and a tertiary amine." +443334,8-epiiridodial lactol is a lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R. It is a lactol and a monoterpenoid. +33360,"2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans." +56602465,"7beta,15alpha-dihydroxy-22(29)-hopene is a hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a diol." +52921684,"UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-)." +12575,3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate. +16046248,"TY 52156 is an imidohydrazide resulting from the formal condensation of the hydrazide carbonyl group of N'-(p-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazide with the amino group of p-chloroaniline. A potent and selective antagonist of sphingosine-1-phosphate receptor 3 (S1PR3). It has a role as a sphingosine-1-phosphate receptor 3 antagonist. It is a member of monochlorobenzenes and an imidohydrazide." +122706275,"2-sulfenohercynine is a L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group. It is a SO-thioperoxol, an amino-acid betaine and a L-histidine derivative. It derives from an ergothioneine." +135563661,"Premutilin is a tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. It is an organic hydroxy compound, a tricyclic diterpenoid and an alkene." +40561906,"N-propanoyl-L-methioninate is an N-(fatty acyl)-L-alpha-amino acid anion that is the conjugate base of N-propanoyl-L-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-methionine(1-). It is a conjugate base of a N-propanoyl-L-methionine." +40490649,"9-oxo-ODE(1-) is a octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 9-oxo-ODE." +25201103,3-aminoisobutanoic acid zwitterion is zwitterionic form of 3-aminoisobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutyric acid. +441905,Astragaloside III is a triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. It is a triterpenoid saponin and a disaccharide derivative. It derives from a cycloastragenol. +86583438,"15-hydroxypentadecanoyl-CoA(4-) is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxypentadecanoyl-CoA." +129285,N-isovaleryl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has a role as a human blood serum metabolite. It derives from an isovaleric acid. +92138,"Elemol is a sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has a role as a fragrance and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol and an olefinic compound." +76739,Bisphenol A dimethacrylate is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It derives from a bisphenol A and a methacrylic acid. +8769,"N-ethyldiethanolamine is a aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a rat metabolite. It is an aminodiol, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine." +42607466,1-hexadecyl-sn-glycero-3-phosphoethanolamine is a 1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl group at C-1 is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion. +446200,"Poly(uridylic acid) is a polynucleotide comprised of uridine units connected via 3'->5' phosphodiester linkages. It contains an UMP 3'-end residue, an UMP 5'-end residue and a uridine 5'-monophosphate residue." +86289823,"Bhas#28 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#28 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#28 and a (3R,15R)-3,15-dihydroxypalmitic acid. It is a conjugate acid of a bhas#28(1-)." +5283146,"(5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate." +46878403,(S)-coclaurinium is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a (S)-coclaurine. +4430570,"N-hexadecanoylglycinate is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexadecanoylglycine." +131953110,"All-trans-4-oxo-16-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 16. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-16-hydroxyretinoate." +70697779,"Jaspamide N is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol." +443821,"Nogalonic acid is a dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is an oxo monocarboxylic acid, a polyphenol, a polyketide and a dihydroxyanthraquinone. It is a conjugate acid of a nogalonate(2-)." +446515,"6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively. It derives from a uracil." +53239712,Alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is an amino trisaccharide consisting of alpha-L-rhamnose at the reducing end having an alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 2-position. It is an amino trisaccharide and a glucosamine oligosaccharide. +3878,"Lamotrigine is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene." +55289519,"L-alpha-(methylidenecyclopropyl)glycine is a non-proteinogenic L-alpha-amino acid that is glycine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. It has a role as a phytotoxin and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid, a member of cyclopropanes and an olefinic compound." +181681,"(-)-medioresinol is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a furofuran and a polyphenol." +25195412,"DiIC18(7)(1+) is the cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion." +13990469,"19-norcholesta-1,3,5(10)-trien-3-ol is a 3-hydroxy steroid that is 19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite." +36342,"2,6-dichlorobiphenyl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene." +442811,Mucronulatol is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from a (S)-isoflavan. +72200610,6-hydro-beta-NAD(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NAD. +5288826,"Morphine is a morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy). It has a role as an opioid analgesic, a mu-opioid receptor agonist, a plant metabolite, an environmental contaminant, a xenobiotic, a vasodilator agent, an anaesthetic and a drug allergen. It is an organic heteropentacyclic compound, a tertiary amino compound and a morphinane alkaloid. It is a conjugate base of a morphine(1+). It derives from a hydride of a morphinan." +5283497,"1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion." +122164856,"6-oxoprostaglandin F1alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin F1alpha." +70678773,"Mycophenolic acid O-acyl-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of mycophenolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mycophenolic acid O-acyl-glucuronide." +444693,Ethanolaminium(1+) is a primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an ethanolamine. +5280954,"Rescinnamine is a methyl ester, an organic heteropentacyclic compound and an indole alkaloid. It has a role as an antihypertensive agent. It derives from a hydride of a yohimban." +138453916,4-chloro-L-lysine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine It is a conjugate base of a 4-chloro-L-lysinium. It is a tautomer of a 4-chloro-L-lysine. +131801206,"(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-)." +126843459,"Alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a hexasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is an alpha-D-galactoside and a hexasaccharide derivative." +11150163,"Metalaxyl-M is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has a role as an agrochemical. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It derives from a D-alanine. It is an enantiomer of a (S)-metalaxyl." +518982,Benzyl trimethylsilyl ether is a silyl ether that is benzyl alcohol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It is a silyl ether and a member of benzenes. It derives from a benzyl alcohol. +12205373,"L-alanine-2,3,3,3-d4 is a deuterated compound that is L-alanine in which the alpha-hydrogen and the three methyl hydrogens are replaced by deuterium. It is a L-alpha-amino acid, an alanine and a deuterated compound." +9864776,"(11R,16R)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol." +46878412,2-deoxy-D-glucose 6-phosphate(2-) is dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups. It derives from a D-glucose. It is a conjugate base of a 2-deoxy-D-glucose 6-phosphate. +319979,"4-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a 4-aminopyridine and a nicotinic acid." +24778745,1-hexadecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (15Z)-tetracosenoyl respectively. It derives from a hexadecanoic acid and a (15Z)-tetracosenoic acid. +6912,"Xylitol is a pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has a role as a sweetening agent, an allergen, a hapten, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite." +3423,"FPL 64176 is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has a role as a calcium channel agonist. It is a member of pyrroles and a carboxylic ester." +11648928,"Lycoperine A is an alkaloid that consists of piperidine substituted by [1-acetyl-7-methyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl moieties at positions 2 and 6 respectively. Isolated from Lycopodium hamiltonii, it exhibits acetylcholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an alkaloid, a member of isoquinolines, a member of acetamides and a member of piperidines." +44140597,"X-rhod-1(1+) is a cationic fluorescent dye derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an iminium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium." +6857415,L-fuculose 1-phosphate is the 1-O-phospho derivative of L-fuculose. It derives from a L-fuculose. It is a conjugate acid of a L-fuculose 1-phosphate(2-). +56927835,"Tunicamycin B3 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent." +24779560,"1-stearoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-)." +72193786,"(R)-3-hydroxyoctacosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctacosanoic acid [(R)-3-hydroxymontanic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from an octacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctacosanoyl-CoA(4-)." +44237125,(R)-2-hydroxy-4-methylpentanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (R)-2-hydroxy-4-methylpentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoyl-CoA. +12302184,"Tirucalla-7,24-dien-3beta-ol is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite." +147004,"Se-methyl-L-selenocysteine is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion." +127,"4-hydroxyphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate." +71298140,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)--D-GalpNAc is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides." +6335897,Silicon-32 atom is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years. +71448894,"(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)." +173685,(S)-gabaculine is the (S)-enantiomer of gabaculine. It has a role as a bacterial metabolite and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is an enantiomer of a (R)-gabaculine. +2051,"Tyrphostin AG 1478 is a member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, an aromatic ether and a member of monochlorobenzenes." +118,4-aminobutanal is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an omega-aminoaldehyde and an aminobutanal. It is a conjugate base of a 4-ammoniobutanal. +146026566,"Kinetensin (1-8)(2+) is a peptide cation obtained from the deprotonation of the carboxy group of L-phenylalanine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin (1-8). It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin (1-8)." +24779052,"1-eicosanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:5 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 42:5 and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It derives from an icosanoic acid." +97248,S-2-(dimethylamino)ethyl thiosulfate is an S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group. It is a S-alkyl thiosulfate and a tertiary amino compound. +71581179,"(8Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an all-cis-icosa-8,11,14-trienoyl-CoA." +70678541,"Cobamamide is a member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a cofactor and a prosthetic group. It is a member of cobalamins and a corrinoid." +53477648,"4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is an oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative. It derives from a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate acid of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)." +448893,(S)-2-methylbutyric acid is the (S)-enantiomer of 2-methylbutanoic acid. It is a conjugate acid of a (S)-2-methylbutanoate. It is an enantiomer of a (R)-2-methylbutyric acid. +134780,"Pomalidomide is an aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has a role as an antineoplastic agent, an immunomodulator and an angiogenesis inhibitor. It is a dicarboximide, a member of isoindoles, a member of piperidones and an aromatic amine. It derives from a thalidomide." +70678755,"Largamide G is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid." +52925088,"1-(1Z-octadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid." +138052,"9-hydroxynonanoic acid is an omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a nonanoic acid." +60038355,2-phosphoglycerate(3-) is a phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid. It has a role as a mouse metabolite. It is a conjugate base of a 2-phosphoglyceric acid. +2733788,"4-methylumbelliferyl alpha-D-galactoside is an alpha-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is a member of coumarins, an alpha-D-galactoside and a monosaccharide derivative. It derives from a 4-methylumbelliferone." +8272,"Bromophenol blue is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has a role as a two-colour indicator, an acid-base indicator and a dye. It is a sultone, an arenesulfonate ester, a 2,1-benzoxathiole, a member of phenols and an organobromine compound." +21124703,"Tauro-beta-muricholic acid is a bile acid taurine conjugate derived from beta-muricholic acid. It has a role as a human metabolite and a rat metabolite. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It derives from a beta-muricholic acid. It is a conjugate acid of a tauro-beta-muricholate." +5288209,"4-hydroxyphenyl retinamide is a retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has a role as an antineoplastic agent and an antioxidant. It is a retinoid and a monocarboxylic acid amide. It derives from an all-trans-retinoic acid." +923,"Sodium(1+) is a monoatomic monocation obtained from sodium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental sodium, a monovalent inorganic cation and a monoatomic monocation." +440992,2-deoxy-D-glucopyranose 6-phosphate is a D-hexopyranose 6-phosphate that is the 6-monophospho derivative of 2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-deoxy-D-glucopyranose 6-phosphate(2-). +57399249,"Khekadaengoside K is a triterpenoid saponin isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid and a methyl ketone." +70679033,(4-coumaroyl)acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of a (4-coumaroyl)acetyl-CoA(4-). +936,"Nicotinamide is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinecarboxamide and a pyridine alkaloid. It derives from a nicotinic acid." +11134679,"1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid is a natural product found in Juglans sinensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +3973,"LY294002 is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an autophagy inhibitor. It is a member of chromones, a member of morpholines and an organochlorine compound." +23615324,"4-hydroxy-2-oxoheptanedioate is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoheptanedioic acid. It derives from a pimelate(2-). It is a conjugate base of a 4-hydroxy-2-oxoheptanedioic acid. It is a tautomer of a 2,4-dihydroxyhept-2-enedioate." +11005,"Tetradecanoic acid is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate." +132282506,Oscr#7-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is a conjugate base of an oscr#7-CoA. +135886623,"Guanylyl-(3'->5')-cytidine(1-) is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is a conjugate base of a guanylyl-(3'->5')-cytidine." +10750,"3,6-diaminoacridine dihydrochloride is a hydrochloride resulting from the reaction of 3,6-diaminoacridine with 2 mol eq. of hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diaminoacridine(2+)." +102571797,"12(S)-HpEPE(1-) is a 12-HPEPE anion that is the conjugate base of 12(S)-HpEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a 12-HPEPE(1-) and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12(S)-HpEPE." +76956677,(R)-tolpyralate is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-tolpyralate. +50993829,"(7R)-7-hydroxytaxiresinol is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a member of oxolanes and a member of guaiacols." +135436514,"Gallamin blue is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a histological dye and a fluorochrome. It contains a Gallamin blue(1+)." +123683,"3-iodobenzyl-5'-N-methylcarboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodobenzyl group. It has a role as an adenosine A3 receptor agonist. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine." +712318,"(-)-epitaxifolin is a taxifolin that has (2R,3S)-configuration. It has a role as a metabolite. It is an enantiomer of a (+)-epitaxifolin." +52931179,N-(11Z-icosenoyl)-sphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as (11Z)-icosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 38:2. It derives from an (11Z)-icos-11-enoic acid. +90659834,3-aminopropyl beta-D-galactopyranosiduronic acid is a galactosiduronic acid in which beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate acid of a 3-aminopropyl beta-D-galactopyranosiduronate. +14213224,"Meso-3,3'-didemethoxynectandrin B is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2R,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a lignan, a member of oxolanes and a member of phenols." +24882919,Beta-D-Galp6S-(1->4)-beta-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate. +86290058,"N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-cysteine sulfoxide residues. It is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-cysteine and a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-)." +129900399,Flucarbazone(1-) is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is a conjugate base of a flucarbazone. +91852771,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide." +2717,"Chlormezanone is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has a role as an anxiolytic drug, a muscle relaxant and an antipsychotic agent. It is a 1,3-thiazine, a lactam, a sulfone and a member of monochlorobenzenes." +45480593,Alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp is a trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages. +70680326,"3-oxoisopentadecanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisopentadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisopentadecanoyl-CoA." +38363100,"(+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5-methoxy-2,7'-cyclolignan is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols." +8419,"Veratraldehyde is a dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits. It has a role as an antifungal agent. It is a member of benzaldehydes and a dimethoxybenzene." +6857639,Helium-3 atom is the stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium. It contains a helion. +11466031,"Schizolaenone B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5', a geranyl group at position 3' and a prenyl group at position 6. Isolated from Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones." +44602453,"N(6)-lactobionoylhexane-1,6-diamine is a primary amide formed between lactobionic acid and hexane-1,6-diamine. It is a monocarboxylic acid amide and a glycosylglucose derivative. It derives from a lactobionic acid." +129626673,CDP-D-ribulose is a CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. It is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a D-ribulose. It is a conjugate acid of a CDP-D-ribulose(2-). +9548669,2-dehydro-3-deoxy-L-fuconate is a ketoaldonate and a member of fuconates. It derives from a L-fuconate. It is a conjugate base of a 2-dehydro-3-deoxy-L-fuconic acid. +90658466,Beta-Asp-Arg zwitterion is a dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is a tautomer of a beta-Asp-Arg. +138756175,"5-hydroxy-3,3',4',7-tetramethoxyflavone(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group of 5-hydroxy-3,3',4',7-tetramethoxyflavone. The major species at pH 7.3. It is a conjugate base of a 5-hydroxy-3,3',4',7-tetramethoxyflavone." +443918,Pelargonidin 3-O-rutinoside betaine is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside. +37888681,"(3R,5S)-fluvastatin(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin. It is a conjugate base of a (3R,5S)-fluvastatin. It is an enantiomer of a (3S,5R)-fluvastatin(1-)." +56927964,"(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is a conjugate base of a (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid." +3008,"6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. It is an aromatic ether, a morphinane alkaloid, a morphinane-like compound and an organic heterotetracyclic compound." +12039,"Chorismic acid is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a plant metabolite. It is a conjugate acid of a chorismate(2-)." +71581006,"N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol." +11979,5-methyl-1H-benzimidazole is a member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It derives from a hydride of a 1H-benzimidazole. +44558893,Alosetron hydrochloride is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron. +176457,Cyanidin 3-O-beta-D-galactoside chloride is a memeber of the class of anthocyanin chlorides that has cyanidin 3-O-beta-D-galactoside as the cationic counterpart. It contains a cyanidin 3-O-beta-D-galactoside. +122391247,"Mesaconine is a diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a pentol. It derives from a hydride of an aconitane." +560781,"2,3-dihydroxy-2-methylpropanoic acid is a dihydroxy monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 2,3-dihydroxy-2-methylpropanoate." +439762,Sucrose 6(F)-phosphate is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-). +138911101,"Cys-Met-Gln is a tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-methionine and a L-glutamine." +9543134,"2,6-dihydroxycyclohexane-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA." +11434242,"1,2-dioleoyl-3-beta-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl. It is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a 1,2-dioleoyl-3-beta-D-galactosylglycerol." +51644315,Phosphonoformate(2-) is a organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphonate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphonoformic acid. It is a conjugate acid of a phosphonatoformate. +91825630,4-hydroxy-6-(13-methyl-2-oxotetradecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxotetradecyl group. +4046,"[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol is an organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4. It is an organofluorine compound, a member of piperidines, a member of quinolines and a secondary alcohol." +10386423,"7-oxo-5alpha-cholestan-3beta-ol is a cholestanoid that is 5alpha-cholestan-3beta-ol carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol." +72307,"(+)-sesamin is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has a role as an antineoplastic agent, a neuroprotective agent and a plant metabolite. It is a lignan, a member of benzodioxoles and a furofuran." +97535,"S-(2,4-dinitrophenyl)glutathione is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group. It derives from a glutathione. It is a conjugate acid of a S-(2,4-dinitrophenyl)glutathione(1-)." +70678980,"Alpha-D-ribose 1,5-bisphosphate(4-) is a D-ribose 1,5-diphosphate(4-) in which the anomeric centre has alpha-configuration. It is a conjugate base of an alpha-D-ribose 1,5-bisphosphate." +121232677,Alpha-L-Rhap-(1->3)-beta-D-Glcp-O[CH2]2SH is a glycoside that consists of 2-sulfanylethyl beta-D-glucoside having an alpha-L-rhamnosyl residue at the 3-position. It is a glycoside and a disaccharide derivative. +56840602,"3-O-feruloylcycloartenol is a pentacyclic triterpenoid that is the cinnamate ester of cycloartenol. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a central nervous system drug, an antineoplastic agent, a fungal metabolite and a plant metabolite. It is a cinnamate ester and a pentacyclic triterpenoid. It derives from a cycloartenol and a ferulic acid." +14865845,"3-deoxypentitol is a tetrol consisting of pentane with four hydroxy substituents placed at positions 1, 2, 4 and 5. It derives from a hydride of a pentane." +135415187,"Agrochelin is a member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. It has a role as a metabolite and an antimicrobial agent. It is a member of thiazolidines, a member of phenols and a 3-hydroxy monocarboxylic acid." +91860690,"2-amino-2-deoxy-beta-D-glucopyranosyl beta-D-galactopyranoside is a glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. It is an aminoglycoside, a glycosyl glycoside derivative, a primary amino compound and a glycosylgalactose." +11968848,"Quercetin-3-O-alpha-D-arabinofuranoside is a quercetin O-glycoside that is quercetin attached to a alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glycoside, an alpha-D-arabinoside, a monosaccharide derivative and a tetrahydroxyflavone." +56926294,"Withalongolide M is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin." +56841657,"1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is a dichlorobenzene, a member of (trifluoromethyl)benzenes, a member of pyrazoles, a nitrile and a sulfoxide." +442292,"Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid." +52921623,"(20R)-20-(carboxymethyl)oxypregn-4-en-3-one is a steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a 3-oxo-Delta(4) steroid, a steroid acid and a monocarboxylic acid." +10341722,"AS-186b is a dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an aromatic ether, a lactone, a member of phenols, an acetate ester and a dibenzodioxocine. It derives from an AS-186a." +132282485,Oscr#33-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#33. It derives from an oscr#33. It is a conjugate acid of an oscr#33-CoA(4-). +440211,"1D-myo-inositol 3,4-bisphosphate is a myo-inositol bisphosphate. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a 1D-myo-inositol 3,4-biphosphate(4-)." +6426855,O-stearoylcarnitine is an O-acylcarnitine having stearoyl (octadecanoyl) as the acyl substituent. It has a role as a human metabolite. It derives from an octadecanoic acid. +91851260,Beta-L-Fucp-(1->2)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-L-fucopyranoside. It derives from an alpha-D-galactose. +25116874,"N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-6-phenylhexan-2-yl]hexacosanamide is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 2-phenylethyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose." +138911124,Myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. +22856170,"(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is a 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes and a secondary allylic alcohol." +1549778,"Geranyl acetone is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a flavouring agent, a fragrance, a volatile oil component and a plant metabolite. It contains a geranyl group." +9548581,N-benzoyl-4-methoxyanthranilate is a methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate. It is a methoxybenzoate and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoyl-4-methoxyanthranilic acid. +6994273,N-benzyloxycarbonyl-L-leucinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-benzyloxycarbonyl-L-leucine. It is a conjugate base of a N-benzyloxycarbonyl-L-leucine. +85014,"Henicosan-1-ol is a long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbeckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. It has a role as a plant metabolite. It derives from a hydride of a henicosane." +137333867,Marinolate C is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is a monocarboxylic acid anion and a member of marilonates. It is a conjugate base of a marinolic acid C. +91666454,"Prostaglandin G2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a prostaglandins G, a peroxol, an olefinic compound, an organic peroxide and a bridged compound. It derives from a prostaglandin G2." +6999776,D-norleucine zwitterion is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-norleucine; major species at pH 7.3. It is a tautomer of a D-norleucine. +91853508,Alpha-D-Glcp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose. +5483640,Monodehydro-L-ascorbic acid is an organic radical. It has a role as a mouse metabolite. It derives from a L-isoascorbic acid. It is a conjugate acid of a monodehydro-L-ascorbate(1-). +3673794,Cresyl violet is a cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation. +180,"Acetone is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones." +439940,(S)-4-hydroxymandelic acid is a 4-hydroxymandelic acid that has S-configuration. It is a (2S)-2-hydroxy monocarboxylic acid and a 4-hydroxymandelic acid. It is a conjugate acid of a (S)-4-hydroxymandelate. It is an enantiomer of a (R)-4-hydroxymandelic acid. +3022253,Bisperfluorodecyl phosphate is a dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. It is a dialkyl phosphate and an organofluorine compound. +201298,N-methylbulbocapnine(1+) is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a bulbocapnine. +99931,"1,2-dipalmitoylglycerol is a 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid. It is a 1,2-diglyceride and a dihexadecanoylglycerol. It derives from a hexadecanoic acid." +3084462,"Hexacosanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a hexacosane." +25245804,"(3E,5Z)-tetradecadienoate is a long-chain unsaturated fatty acid anion that is the conjugate base of (3E,5Z)-tetradecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (3E,5Z)-tetradecadienoic acid." +17825102,Butyl dec-9-enoate is a fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has a role as a metabolite. It is a fatty acid ester and an olefinic compound. It derives from a dec-9-enoic acid and a butan-1-ol. +46878490,Ecgoninium methyl ester(1+) is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an ecgonine methyl ester. +108012,"D-nopaline is an amino acid opine resulting from the formal reductive condensation of the amino group of L-arginine with the keto group of 2-oxopentanedioic acid. It is a member of guanidines, a tricarboxylic acid, a secondary amino compound, an amino acid opine, a L-arginine derivative and a D-glutamic acid derivative. It is a conjugate acid of a D-nopalinate(1-)." +3939846,"4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. It is a conjugate base of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid." +14474988,PApA is a 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has a role as a Mycoplasma genitalium metabolite. It is a conjugate acid of a pApA(3-). +136273284,"Poly(deoxyguanylic acid) is a polynucleotide comprised of 2'-deoxyguanosine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyguanosine 5'-monophosphate residue, a dGMP 5'-end residue and a dGMP 3'-end residue." +10244787,"(10E,12Z,15Z)-9-hydroxy-10,12,15-octadecatrienoic acid methyl ester is a fatty acid methyl ester isolated from leaves and twigs of Ehretia dicksonii. It exhibits anti-inflammatory and inhibition of lipoxygenase activities. It has a role as a metabolite, an anti-inflammatory agent and a lipoxygenase inhibitor." +5461014,Myristoleate is a tetradecenoate that is the conjugate base of myristoleic acid. It has a role as a plant metabolite. It is a conjugate base of a myristoleic acid. +21630867,"2,6-dimethylheptyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a 2,6-dimethylheptan-1-ol. It is a conjugate acid of a 2,6-dimethylheptyl sulfate." +25244357,4-O-beta-D-glucosyl-trans-sinapate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-sinapic acid. The major species at pH 7.3. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-sinapic acid. +45266655,Bis(beta-glucosyluronate)bilirubin is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has a role as a human metabolite. It is a conjugate base of a bis(beta-glucosyluronic acid)bilirubin. +9982260,"Andrastin C is a 17-oxosteroid that is 17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by an acetoxy group at the 3beta position, methyl groups at the 4, 4, 8, 12, and 16 positions, a methoxycarbonyl group at position 14, and a hydroxy group at position 15. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 15-hydroxy steroid, a 17-oxo steroid, a 5beta steroid, an acetate ester, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin C(1-)." +10049441,"Mauveine A is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and phenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation." +91861873,"Beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc3S is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc." +11610052,"5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 5, 3' and 4' and a prenyl group at position 2'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent." +25975,Dichloroacetate is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It derives from an acetate. It is a conjugate base of a dichloroacetic acid. +6432312,"Gamma-elemene is a sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound." +440745,5-hydroxykynurenine is a hydroxykynurenine that is kynurenine bearing a hydroxy group at the position 5. It has a role as a human metabolite. +86289519,4-O-dimethylallyl-L-tyrosine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 4-O-dimethylallyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine. +132282521,3'-L-prolyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is a conjugate base of a 3'-L-prolyl-AMP. +5281404,"Harman is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid." +9989023,"S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys is a triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It is a diacyl lipopeptide and an organic sulfide." +17748673,Teicoplanin A2-5 is a teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite. +361942,"12-methyloctadecanoic acid is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 12. It is a methyl-branched fatty acid, a long-chain fatty acid and a branched-chain saturated fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoate." +68873,"Drospirenone is a steroid lactone and a 3-oxo-Delta(4) steroid. It has a role as a contraceptive drug, an aldosterone antagonist and a progestin." +91853935,"Alpha-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively." +20054887,Hygromycin B is an ortho ester and a hygromycin. It has a role as an anthelminthic drug. It is a conjugate base of a hygromycin B(3+). +441302,"Epiandrosterone is a 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It derives from a 5alpha-androstane." +44247645,"(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3." +138911144,(R)-8-oxocitronellyl enol is an 8-oxocitronellyl enol in which the chiral centre has R configuration. It is an enantiomer of a (S)-8-oxocitronellyl enol. +70680371,N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +49859558,Juvenile hormone III carboxylate is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of juvenile hormone III acid; major species at pH 7.3. It is a conjugate base of a juvenile hormone III acid. +439432,1-phospho-alpha-D-glucuronic acid is the 1-O-phospho derivative of alpha-D-glucuronic acid. It is a member of glucuronic acids and a D-glucuronic acid 1-phosphate. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-glucuronate(3-). +148124,"Docetaxel anhydrous is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, a photosensitizing agent and an antimalarial. It is a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a taxane." +25021211,"Alcian yellow is an organic chloride salt composed of {diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium] and chloride ions in a 1:2 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains an alcian yellow cation." +86583484,"Tridecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tridecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a tridecanoic acid. It is a conjugate acid of a tridecanoyl-CoA(4-)." +25017462,"Jaspamide J is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound." +46174033,Gamma-L-glutamylbutirosin B is a butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a gamma-L-glutamylbutirosin B(3+). +116545,"4'-hydroxydiclofenac is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a monocarboxylic acid, a dichlorobenzene, a secondary amino compound and a member of phenols. It derives from a diclofenac." +25244103,"(6Z,9Z)-octadecadienoate is an octadecadienoate obtained by deprotonation of the carboxy group of (6Z,9Z)-octadecadienoic acid; major species at pH 7.3. It is a conjugate base of a (6Z,9Z)-octadecadienoic acid." +71581259,"(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-)." +791,2-amino-3-methylpentanoic acid is a branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. It is an alpha-amino acid and a branched-chain amino acid. +24778642,1-tetradecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and tetracosanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid. +641676,"Trans-diptoindonesin B is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It is isolated from Dryobalanops oblongifolia. It has a role as a plant metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol." +7108,"10H-phenothiazine is the 10H-tautomer of phenothiazine. It has a role as a plant metabolite. It is a tautomer of a 4aH-phenothiazine, a 1H-phenothiazine and a 3H-phenothiazine." +129626649,"(7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion." +5934,"3-methyl-4'-dimethylaminoazobenzene is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound." +6324997,"Cucurbitacin K 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone." +6857447,"Beta-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component." +71581158,"(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-)." +14282050,"2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one is a guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a primary alcohol, a member of coumarins, a member of guaiacols and a pyranobenzodioxin. It derives from an esculetin and a guaiacylglycerol." +132971,"Abiraterone is a 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has a role as an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a 3beta-sterol and a member of pyridines. It derives from a hydride of an androstane." +43371,Nitrosobis(2-oxopropyl)amine is a nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). It has a role as a carcinogenic agent. It is a nitrosamine and a ketone. +16213620,"ATTO 425-4 is an ethyl ester, a member of maleimides and an organic heterotricyclic compound. It derives from an ATTO 425-2." +5461108,"ATP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP(3-)." +122391298,"N-arachidonoyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-arachidonoyl-L-phenylalanine." +5288078,4'-epidoxorubicinium is an anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin. It derives from a doxorubicin. It is a conjugate base of a 4'-epidoxorubicin. +25203322,Valienone 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3. +12535373,"1-methyl-7-nitroisatoic anhydride is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position. It is a benzoxazine and a C-nitro compound." +16019993,Thallium-205 is the stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium. +89824769,Alpha-D-Glcp-(1->3)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is an alpha-D-glucoside and a glycosylgalactose. It derives from a D-galactopyranose. +91972216,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to alpha-D-galactose. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide." +6451142,"2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-1,2,4-triazole-3-thione is a member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a member of cyclopropanes and a thiocarbonyl compound." +3040629,Methyl (R)-phenyl[(S)-piperidin-2-yl]acetate is a methyl phenyl(piperidin-2-yl)acetate that has R configuration alpha to the carbonyl group and S configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (S)-phenyl[(R)-piperidin-2-yl]acetate. +590836,"Diisononyl phthalate is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester." +25243080,"Lespeflorin G2 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether." +11984819,"1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid is a ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has a role as an inhibitor. It is a member of ferrocenes and a metallocene. It derives from a hydride of a ferrocene." +135771859,"8-bromo-3',5'-cyclic GMP(1-) is an organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group." +470,"2,4-diaminobutyric acid is a diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. It is a diamino acid, a gamma-amino acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid." +45266869,"5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid is a monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. It derives from a valeric acid. It is a conjugate acid of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoate." +14655552,"Oroxylin A 7-O-beta-D-glucuronide is the glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monomethoxyflavone, a monohydroxyflavone, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from an oroxylin A. It is a conjugate acid of an oroxylin A 7-O-beta-D-glucuronate." +91826604,"Lipid A 1,4'-bis(2-aminoethyl diphosphate) is a member of the class of lipid As in which the 1- and 4'-phosphate groups of lipid A are both replaced by 2-aminoethyl diphosphate. It has a role as a bacterial metabolite. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-)." +24970395,"(2E,6Z)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione is a meroterpenoid that is hexadeca-2,6,14-triene-5,12-dione substituted by a hydroxy group at position 13, a 2-hydroxy-5-methoxy-3-methylphenyl group at position 1 and methyl groups at positions 3, 7, 11 and 15. Isolated from Halidrys siliquosa, it exhibits antibacterial and antifouling activities. It has a role as a metabolite, an antifouling biocide and an antibacterial agent. It is a meroterpenoid, a member of phenols, an aromatic ether, an enone, a secondary alcohol and a secondary alpha-hydroxy ketone." +44584752,"Wilformine is a sesquiterpene alkaloid that has been isolated from Tripterygium wilfordii and exhibits immunosuppressive and insecticidal properties. It was found to be identical with euonine, previously isolated from Euonymous sieboldiana. It has a role as a plant metabolite, an immunosuppressive agent and an insecticide. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +135398559,(6S)-5-formyltetrahydrofolic acid is the pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a (6S)-5-formyltetrahydrofolate(2-). +72715822,"(2E)-hexadecenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-hexadecenedioyl-CoA." +21121390,"(1'S,5'S)-averufin is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer) It has a role as a fungal metabolite. It is an organic heteropentacyclic compound, a polyketide, a cyclic ketal and a polyphenol." +441167,"Vibriobactin is a catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has a role as a siderophore. It is a member of 1,3-oxazoles and a secondary carboxamide." +489140,"PF 1163B is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a lactam and an aromatic ether." +85781307,"2-amino-1,3,4-tetradecanetriol is a tetrol that is 2-aminotetradecane with the theree hydroxy substituents located at position 1, 3, and 4. It has a role as a plant metabolite. It is an amino alcohol and a triol. It derives from a hydride of a tetradecane." +34217,"4-hydroxychlorothalonil is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It derives from an isophthalonitrile." +109374149,"Terretonin is a tetracyclic meroterpenoid that is isolated from Aspergillus terreus. It has a role as a toxin and an Aspergillus metabolite. It is a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a cyclic terpene ketone, a methyl ester, an enone, an enol and a sesterterpenoid." +44176423,NIR-1(2-) is an anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion. +56926205,"Withalongolide I is a withanolide saponin that consists of 3-hydroxy-22,26-epoxyergosta-5,24-diene substituted by additonal hydroxy groups at positions 19 and 27, oxo groups at positions 1 and 26 and a beta-D-glucopyranosyl residue at position 3 via a glycodic linkage. It has been isolated from Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a withanolide saponin, a 19-hydroxy steroid, a 27-hydroxy steroid, a delta-lactone, a beta-D-glucoside, a monosaccharide derivative and an ergostanoid." +156422,"Doramapimod is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether." +5281806,"Psoralidin is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an estrogen receptor agonist. It is a member of coumestans, a polyphenol and a delta-lactone. It derives from a coumestan." +26098,"Apazone is a member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has a role as a uricosuric drug and a non-steroidal anti-inflammatory drug. It derives from a hydride of a 1,2,4-benzotriazine." +129626745,"Carbocyclic thromboxane A2 is a member of the class of thromboxanes that is thromboxane A2 in which the bridging oxygen has been replaced by a methylene group. It has a role as a vasoconstrictor agent and a thromboxane A2 agonist. It is a thromboxane, a hydroxy monocarboxylic acid, a bridged compound, a cyclic ether and a secondary allylic alcohol. It derives from a thromboxane A2. It is a conjugate acid of a carbocyclic thromboxane A2(1-)." +126456539,"(5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid." +15269,2-methyltridecane is a long-chain alkane that is tridecane substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a tridecane. +599086,"Chimonanthine is a ring assembly that is 2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole substituted by methyl groups at positions 1 and 1'. It is a ring assembly, a calycanthaceous alkaloid and a pyrroloindole." +5283992,"3-oxochola-4,6-dien-24-oic acid is a 3-oxo Delta(4)-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid and a bile acid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,6-dien-24-oate." +5358904,"Lichexanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether." +11551129,1beta-methylseleno-N-acetyl-D-galactosamine is a monosaccharide derivative that is N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by a methylseleno group. It has a role as a human xenobiotic metabolite. It is an organoselenium compound and a monosaccharide derivative. It derives from a methyl N-acetyl-beta-D-galactosaminide. +100615,"Violaceol I is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether." +134160285,"2,2'-dithiobis{1-[alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy]ethane} is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide." +5497182,"(7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions. It has a role as a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate." +91826578,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->4) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide." +146026574,"[des-Phe(8), des-Arg(9)]-bradykinin(1+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin." +24778768,1-palmitoleoyl-2-linoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a linoleic acid. +86289537,3-sulfinopropionyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-sulfinopropionic acid. It has a role as a bacterial metabolite. It derives from a 3-sulfinopropionic acid. It is a conjugate acid of a 3-sulfinopropionyl-CoA(5-). +5280571,Farnesyl triphosphate is a polyprenol triphosphate where the polyprenol component is farnesol. It is a conjugate acid of a farnesyl triphosphate(3-). +122234931,4-hydroxy-indole-3-carbonyl nitrile is a member of the class of hydroxyindoles that is 1H-indol-4-ol which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of hydroxyindoles. +56927895,3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is a linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino tetrasaccharide. +9962077,"Ceftaroline fosamil acetate is an acetate salt obtained by reaction of ceftaroline fosamil with one equivalent of acetic acid. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It contains a ceftaroline fosamil." +71728351,"Pro-Val-Gly-Pro is a tetrapeptide composed of L-proline, L-valine, glycine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-valine and a glycine." +5312400,"Cis-tetradec-5-enoic acid is a straight-chain, monounsaturated, 14-carbon long-chain fatty acid with a cis-double bond at position C-5 It is a long-chain fatty acid, a monounsaturated fatty acid and a tetradecenoic acid." +60153192,"Indicanone is a guaiane sesquiterpenoid that is 4,5,6,7-tetrahydroazulen-2(1H)-one substituted by a hydroxymethyl group at position 8, a methyl group at position 3 and an isopropenyl group at position 5. Isolated from the roots of Wikstroemia indica, it exhibits antiinflammatory activity. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an anti-inflammatory agent. It is a guaiane sesquiterpenoid and a primary alcohol." +44224040,Henicosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +91666353,"Luteolin 7-O-beta-D-glucoside-4'-(Z-2-methyl-2-butenoate) is an enoate ester obtained by the formal condensation of the 4'-hydroxy group of luteolin 7-O-beta-D-glucoside with the carboxy group of angelic acid. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and an enoate ester. It derives from a luteolin 7-O-beta-D-glucoside and an angelic acid." +441828,"Inokosterone is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid." +11812,"2-hydroxyisophthalic acid is a benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group. It is a hydroxybenzoic acid, a member of phenols and a benzenedicarboxylic acid. It derives from an isophthalic acid." +443123,"6-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin." +10973188,Beta-D-Glcp-(1->6)-beta-D-Glcp-(1->4)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. It derives from a cellobiose and a beta-D-Glcp-(1->6)-beta-D-Glcp. +11014452,"Beta-D-GlcpNAc-(1->4)-beta-D-Manp is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide." +46224569,"3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose is a disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope." +135563732,"11a-hydroxychlortetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxychlortetracycline; major species at pH 7.3. It is a zwitterion, a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion." +37249,"2,2',3,3',5,5'-hexachlorobiphenyl is a hexachlorobiphenyl that is biphenyl in which the hydrogens at the 2, 3, and 5 positions of each of the benzene rings are replaced by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene." +6604872,"CGP 78608 is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a NMDA receptor antagonist and an anticonvulsant. It is a quinoxaline derivative, an organobromine compound, a secondary amino compound and a member of phosphonic acids. It contains a CGP 78608(1+)." +6440982,9-ribosyl-trans-zeatin is a 9-ribosylzeatin having trans-zeatin as the nucleobase. It has a role as a plant metabolite and a cytokinin. It is a nucleoside analogue and a 9-ribosylzeatin. It derives from an adenosine. +91847212,"Alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by a 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl group at position 6, a alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino octasaccharide and a high-mannose oligosaccharide. It derives from an alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc." +9639,"Perfluorohexane is a fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and a non-polar solvent. It is a fluorocarbon, a fluoroalkane and a volatile organic compound. It derives from a hydride of a hexane." +86289367,"Enterobactin(1-) is a phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of an enterobactin." +222,"Ammonia is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant and a mouse metabolite. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide." +5283821,Murideoxycholic acid is a 3alpha-hydroxy steroid that is cholan-24-oic acid substituted by hydroxy groups at positions 3 and 6. It has a role as a mouse metabolite and a human metabolite. It is a 3alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a cholic acid. It is a conjugate acid of a murideoxycholate. +45266713,8(R)-HPODE(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3. It is a monocarboxylic acid anion and a HPODE(1-). It is a conjugate base of an 8(R)-HPODE. +442415,"6-methoxyaromadendrin 3-O-acetate is a trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6. It is an acetate ester, a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol." +138756158,(N(7)-methyl 5'-triphospho-guanosine)-adenosine(2-) is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3. +53355578,"Ajubractin D is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +24802,"2-(carboxymethyl)-2-hydroxysuccinate is a citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is a conjugate base of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate and a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 3-carboxy-3-hydroxypentanedioate." +25164108,Acridine yellow is a hydrochloride and a member of aminoacridines. It has a role as a fluorochrome. It contains an acridine yellow cation. +5289587,"5-bromo-4-chloro-3-indolyl alpha-D-mannoside is an indolyl carbohydrate that is the alpha-D-mannoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-mannoside. It derives from an indoxyl." +92136207,3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-2-octoanoyl-sn-glycerol is a glycoglycerolipid that consists of 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol in which the glycerol portion is acylated at position 2 by an octanoyl group. It is a glycoglycerolipid and a disaccharide derivative. +132472316,"16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a tricarboxylic acid and a glutathione conjugate. It is a conjugate acid of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-)." +52952637,"Paeonoside decaacetate is a kaempferol O-glucoside that is the decaacetate ester derivative of paeonoside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside." +56665369,6-desmethylsideroxylin is a monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin. +5284553,"Erythrityl tetranitrate is erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat. It has a role as a vasodilator agent and an explosive. It derives from an erythritol." +70698336,"(2S)-2-hydroxy-3,4-diketopentyl phosphate is a monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer). It is a monoalkyl phosphate, an alpha-diketone, a secondary alcohol and a secondary alpha-hydroxy ketone. It is a conjugate acid of a (2S)-2-hydroxy-3,4-diketopentyl phosphate(2-)." +91845818,Beta-D-Glcp-(1->3)-beta-D-Arap is a disaccharide consisting of beta-D-glucopyranose and beta-D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-arabinopyranose. +56684113,"Botrallin is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound, an enol ether, an enol and a benzochromene. It derives from a 6H-dibenzo[b,d]pyran-6-one." +135566714,GDP-N-acetyl-alpha-D-perosamine is a GDP-hexose having N-acetyl-alpha-D-perosamine as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-N-acetyl-alpha-D-perosamine(2-). +118796908,Maltose 6'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 6'-phosphate. +4304043,"Toluene 2,6-diisothiocyanate is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten." +16722153,"Linkable vandetanib analogue is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. It is an aromatic ether, an organobromine compound, an organofluorine compound and a member of quinazolines. It derives from a vandetanib." +6438131,"Bryostatin 2 is a member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group. It has a role as a protein kinase C agonist, an antineoplastic agent and a marine metabolite. It is a member of bryostatins, a cyclic hemiketal, an enoate ester, a methyl ester, an organic heterotetracyclic compound and a secondary alcohol." +5311000,"Alclometasone is a prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone." +3476986,"Blebbistatin is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a hydroxy group at position 3a, a methyl group at position 6 and a phenyl group at position 1. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone." +5465785,"1,7-dihydroxy-4-methoxyxanthone is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1 and 7, a methoxy group at position 4 and an oxo group at position 9. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a member of xanthones." +7058610,N-acetyl-D-leucinate is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-D-leucine. It is an enantiomer of a N-acetyl-L-leucinate. +5460921,D-lysinium(2+) is the D-enantiomer of lysinium(2+). It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate acid of a D-lysinium(1+). It is an enantiomer of a L-lysinium(2+). +4057195,"Cutin-1 is a phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is a N-acylurea and a phosphonium ylide." +46174067,"5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate." +86289267,"Trans-2-undecenoyl-CoA is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-undecenoic acid. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-undec-2-enoic acid. It is a conjugate acid of a trans-2-undecenoyl-CoA(4-)." +14608351,8-O-methyldihydrosterigmatocystin is a sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin. +9796304,"2-hydroxyoleic acid is a 2-hydroxy fatty acid that is oleic acid which carries a hydroxy group at position 2. It is an orally bioavailable synthetic hydroxylated fatty acid which modulates the lipid content of cancer cell membranes and induces cell cycle arrest and apoptosis in several cancer cell lines. It has a role as an antineoplastic agent, an apoptosis inducer and an antihypertensive agent. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a 2-hydroxyoleate." +30819,"O(4)-phospho-L-tyrosine is a non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has a role as an Escherichia coli metabolite and an immunogen. It is a L-tyrosine derivative, an O(4)-phosphotyrosine and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-phosphonato-L-tyrosine(2-). It is an enantiomer of an O(4)-phospho-D-tyrosine." +13765,"Ethylestrenol is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid." +10868,"1,3-dicyclohexylcarbodiimide is a carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent, an ATP synthase inhibitor and a cross-linking reagent." +155462,5-tricosylresorcinol is a 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran. It has a role as a plant metabolite and a bacterial metabolite. +93081,"Beta-cubebene is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound." +91857477,"Alpha-D-GalpNAc-(1->3)-alpha-D-Galp is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. It is a member of acetamides, an amino disaccharide and a galactosamine oligosaccharide. It derives from an alpha-D-galactose and a N-acetyl-alpha-D-galactosamine." +11557800,"Pandangolide 1 is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide." +2236,"Aristolochic acid is a monocarboxylic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound and an aromatic ether." +2256,"Atrazine is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine." +480860,"Glyasperin D is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4', methoxy groups at positions 5 and 7 and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan." +5975,Cyanide is a pseudohalide anion that is the conjugate base of hydrogen cyanide. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is a conjugate base of a hydrogen cyanide and a hydrogen isocyanide. +10661,"8-chlorotheophylline is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-)." +94190,"1,2-distearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid." +53262823,"Pterolinus F is a benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of hydroquinones, a benzoate ester and an aromatic ether." +123732,D-ribose 1-phosphate is a ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has a role as a metabolite. It derives from a D-ribose. +25156430,"Crassumolide A is a cembrane diterpenoid isolated from the soft coral Lobophytum crassum and shown to have anti-inflammatory and antineoplastic activity. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone and a secondary alcohol." +11902987,"Pyroglutamylglutaminate is a peptide anion that is the conjugate base of pyroglutamylglutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a pyroglutamylglutamine." +86289745,"Hercynylselenocysteine is a L-histidine derivative which is an intermediate in the synthesis of selenoneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a selenoamino acid and a L-histidine derivative. It is a tautomer of a hercynylselenocysteine zwitterion." +91845089,Beta-D-Xylp-(1->2)-D-Glcp is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose. +1598,"2-aminoethoxydiphenylborane is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound." +6235,"Triaziquone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones." +5712,"Lificiguat is a member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation. It has a role as an antineoplastic agent, a soluble guanylate cyclase activator, an apoptosis inducer, a platelet aggregation inhibitor and a vasodilator agent. It is a member of indazoles, a member of furans and an aromatic primary alcohol." +13908931,(E)-2-(methoxyimino)-3-methylbutanoic acid is an oxime O-ether that is isovaleric acid in which both of the methylene hydrogens at position 2 have been replaced by a methoxyimino group. It is an oxime O-ether and a monocarboxylic acid. It derives from an isovaleric acid. +177859,"TOP-53 is a furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound, a tertiary amino compound, a member of phenols and a gamma-lactone." +12310340,"Grandiflorenic acid is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a monocarboxylic acid, a tetracyclic diterpenoid and an ent-kaurane diterpenoid." +102007865,"(R,R)-bis(2-oleoylglycero)-3-phosphate is a lysobisphosphatidic acid with (R,R)-configuration in which both acyl groups are specified as oleoyl and are located at the 2 and 2'-positions. It derives from an oleic acid. It is a conjugate acid of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-). It is an enantiomer of a (S,S)-bis(2-oleoylglycero)-1-phosphate." +52951054,"Nigrasin j is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 3 and a 6-hydroxy-2-methylhept-2-en-6-yl substituted tetrahydrofuran ring across positions 5' and 6'. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone and an extended flavonoid." +5460783,L-valinate is the L-enantiomer of valinate. It has a role as a plant metabolite. It is a valinate and a L-alpha-amino acid anion. It is a conjugate base of a L-valine. It is an enantiomer of a D-valinate. +547,"(3,4-dihydroxyphenyl)acetic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate." +3747,"Ipriflavone is a member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. It has a role as a bone density conservation agent. It is a member of isoflavones and an aromatic ether." +25201854,Cetraxate zwitterion is zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a cetraxate. +5284499,(9Z)-octadecen-1-ol is a long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as a nonionic surfactant and a metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 18:1. +52937880,"(+)-jasplakinolide Z5 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of catechols and a carboxylic ester." +688379,"L-asparagine 2-naphthylamide is an L-asparagine derivative that is the amide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-asparagine derivative." +443630,"Valiolone is a cyclitol that is cyclohexanone which is substituted by hydroxy groups at positions 2, 3, 4, and 5, and by a hydroxymethyl group at position 5 (the 2R,3S,4S,5S stereoisomer). It is a cyclitol, an alicyclic ketone and a tertiary alcohol." +15942880,8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid is a ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-). +95222,3-hydroxy-4-methylanthranilic acid is an aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4. It has a role as a bacterial metabolite. It is a monohydroxybenzoic acid and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxy-4-methylanthranilate. +122198218,"3-(3-sulfooxyphenyl)propanoate(2-) is a 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid. It is a 3-(3-sulfooxyphenyl)propanoic acid anion, a monocarboxylic acid anion and a phenyl sulfate oxoanion. It is a conjugate base of a 3-(3-sulfooxyphenyl)propanoic acid." +72193764,"(3R,11Z)-3-hydroxyicosenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyicosenoic acid It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyicosenoyl-CoA(4-)." +122391261,"Carlosic acid methyl ester is the methyl ester of carlosic acid. It is a butenolide, a methyl ester, an enol, a ketone and a tetronic acid derivative. It derives from a carlosic acid." +3032285,"Thiamylal is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound." +168091,"L-propargylglycine is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens has been replaced by an ethynyl group. It causes the irreversible inactivation of gamma-cystathionase (also known as cystathionine gamma-lyase) and is used as an affinity labeling reagent for gamma-cystathionase and other enzymes. It has a role as an EC 1.4.3.2 (L-amino-acid oxidase) inhibitor, an EC 2.6.1.2 (alanine transaminase) inhibitor and an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a terminal acetylenic compound. It is a tautomer of a L-propargylglycine zwitterion." +11436623,"Globosumone A is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3E)-1-hydroxypent-3-en-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid." +102085540,"13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 13. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate." +71464489,O-[(2E)-hexenedioyl]carnitine is an O-acylcarnitine having (2E)-hexenedioyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine. +441123,"Deoxyamidinoproclavaminic acid is a member of guanidines, a beta-lactam, a monocarboxylic acid and a L-arginine derivative. It derives from a proclavaminic acid. It is a tautomer of a deoxyamidinoproclavaminic acid zwitterion." +53740714,"12-methylpentadecanoic acid is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12. It has a role as a bacterial xenobiotic metabolite, a marine metabolite and a Caenorhabditis elegans metabolite. It is a methyl-branched fatty acid, a long-chain fatty acid and a saturated fatty acid." +25010762,"N,N-dihydroxytetrahomomethionine is an N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N,N-dihydroxytetrahomomethioninate." +9810708,"FR191512 is a polyphenol which is the benzoate ester obtained by formal condensation of the hydroxy ester derivative produced by the successive intermolecular condensation of 3 molecules of 2,4-dihydroxy-6-(2-hydroxypropyl)benzoic acid with the carboxy OH of o-orsellinic acid. It is isolated from the Fungus strain no.17415 and exhibits activity against the infectivity of influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a polyphenol and a benzoate ester. It derives from an o-orsellinic acid." +70678672,Butirosin B(4+) is an organic cation obtained by protonation of the four free amino groups of butirosin B; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a neamine(4+). It is a conjugate acid of a butirosin B. +439887,(S)-2-hydroxyoctadecanoic acid is an optically active form of 2-hydroxyoctadecanoic acid having (S)-configuration. It is a 2-hydroxyoctadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyoctadecanoate. +122391265,N-oleoylglycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-oleoylglycine. +89314,"1,2-octadecanediol is a glycol that is octadecane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octadecane." +9433,Aminophylline is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine. +91850026,"Beta-D-GlcpNAc-(1->6)-alpha-D-Manp-(1->6)-beta-D-Manp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and beta-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-beta-D-Manp." +57343740,"3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 7-fluoro-1,1,3-trimethylindan-4-amine. It is a member of pyrazoles, a secondary carboxamide, a member of indanes and an organofluorine compound." +16737098,"Cyathusal A is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ether, an arenecarbaldehyde and an organic heterotricyclic compound." +90659838,Beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-) is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is a conjugate base of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. +3085369,1-octanoyl-sn-glycerol is a 1-acyl-sn-glycerol that has octanoyl as the 1-acyl group. It is a 1-monooctanoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-octanoyl-sn-glycerol. +1176,"Urea is a carbonyl group with two C-bound amine groups. It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It derives from a carbonic acid. It is a tautomer of a carbamimidic acid." +2272,Azobenzene is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds. +54718173,"5-pyridoxate is a pyridoxate that is the conjugate base of 5-pyridoxic acid, obtained by deprotonation of the carboxy group. It derives from a nicotinate. It is a conjugate base of a 5-pyridoxic acid." +25419,"Clodronic acid is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of a clondronate(2-)." +49866874,"(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine) is a substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran." +5281698,"Sexangularetin is a 7-hydroxyflavonol that is kaempferol substituted by a methoxy group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a kaempferol." +74427955,"5-chloromuconolactone(1-) is a monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-chloromuconolactone." +101660961,Beta-D-Gal-(1->4)-beta-D-Xyl-OBn is a glycosylxylose derivative that is beta-D-Gal-(1->4)-beta-D-Xyl in which the anomeric hydroxy hydrogen has been replaced by a benzyl group. It is a glycosylxylose derivative and a glycoside. +25096873,"Cariprazine hydrochloride is a hydrochloride obtained by combining cariprazine with one molar equivalent of hydrochloric acid. Used for treatment of schizophrenia and bipolar disorder. It has a role as a second generation antipsychotic, a dopamine agonist and a serotonergic antagonist. It contains a cariprazine(1+)." +7148,Propiophenone is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has a role as a fragrance. +11276107,"(-)-cubebol is a tertiary alcohol resulting from the formal addition of water to the double bond of alpha-cubebene. It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound." +91826558,"Sodium molybdate heptahydrate is a hydrate that is the heptahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous)." +8857,"Ethyl acetate is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound." +108094,"2-methoxyidazoxan is a benzodioxine that is idazoxan substituted at position 2 by a methoxy group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a cyclic ketal and a member of imidazolines. It derives from an idazoxan." +135899466,"Superphthalocyanine is a cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines." +52921654,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-beta-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively; alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the reducing-end anomeric centre is beta. It is an amino trisaccharide, a galactosamine oligosaccharide and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc." +23672568,Cefamandole sodium is an organic sodium salt that is the sodium salt of cefamandole. It has a role as an antibacterial drug. It contains a cefamandole(1-). +9831622,"Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +5497174,"Z-Val-Ala-Asp(OMe)-CH2F is a tripeptide consisting of Z-Val-Ala-Asp(OMe) in which the C-terminal OH group has been replaced by a fluoromethyl group. An irreversible pan-caspase inhibitor. It has a role as an apoptosis inhibitor and a protease inhibitor. It is a carbamate ester, a tripeptide and an organofluorine compound." +66348,"Cyclooctasulfur is a homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has a role as a fungal metabolite and a bacterial metabolite. It is an elemental sulfur and a homomonocyclic compound." +5280757,"Bryostatin 1 is a member of the class of bryostatins that is (17E)-2-oxooxacyclohexacos-17-ene which is substituted by hydroxy groups at positions 4, 10, and 20; an acetoxy group at position 8; methyl groups at positions 9, 9, 18, and 19; 2-methoxy-2-oxoethylidene groups at positions 14 and 24; an (E,E)-octa-2,4-dienoyloxy group at position 21; and with oxygen bridges linking positions 6 to 10, 12 to 16, and 20 to 24. It is one of the most abundant member of the class of bryostatins. It has a role as a marine metabolite, a protein kinase C agonist, an alpha-secretase activator, an antineoplastic agent and an anti-HIV-1 agent. It is a member of bryostatins, an acetate ester, a methyl ester, an enoate ester, a cyclic hemiketal, an organic heterotetracyclic compound and a secondary alcohol." +16043,2-tert-butylhydroquinone is a member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group. It has a role as a food antioxidant. +70678632,"Aspergillide A is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1R,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a macrolide, a secondary alcohol, a bridged compound and a cyclic ether." +102571763,"5(S),11(R)-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),11(R)-DiHETE." +86289385,Ferrirubin is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide (cyclo{glycyl-L-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithine It has a role as a fungal metabolite. It is a member of ferrichromes and a homoallylic alcohol. +44602459,Beta-Asp-Arg is a dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group. It is a tautomer of a beta-Asp-Arg zwitterion. +71627171,3-dimethylallyl-4-hydroxyphenylpyruvate(1-) is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-dimethylallyl-4-hydroxyphenylpyruvic acid. +57339277,3-heptaprenyl-sn-glycero-1-phosphate is a prenylglycerol phosphate that consists of 1-phosphoglycerol having a heptaprenyl group attached at position 3. It is a conjugate acid of a 3-heptaprenyl-sn-glycero-1-phosphate(2-). +11142672,"12'-apo-beta-carotenal is an apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position. It is an enal and an apo carotenoid C25 terpenoid." +69410,"1,4-diacetoxybutane is an acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid It has a role as a metabolite. It derives from a butane-1,4-diol." +91666412,"15-deoxy-Delta(12,14)-prostaglandin J2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J2." +70698378,"Alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-D-GalpNAc is a branched amino tetrasaccharide consisting of a linear sequence of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-galactosamine residues linked (2->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (2->6) another alpha-neuraminyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide." +11966159,3-aminobutyryl-CoA is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. It derives from a butyryl-CoA and a 3-aminobutanoic acid. It is a conjugate acid of a 3-aminobutyryl-CoA(3-). +20997,"Ochratoxin C is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as an Aspergillus metabolite, a Penicillium metabolite and a mycotoxin. It is an alpha-amino acid ester, a phenylalanine derivative and a member of isochromanes. It derives from an ochratoxin A." +11103504,"Chondrochloren B is a monocarboxylic acid amide with formula C28H42ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is a diol, an enone, an ether, a monocarboxylic acid amide, a member of phenols, a secondary alcohol and a member of monochlorobenzenes." +6919,"2-furoic acid is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a human xenobiotic metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate." +118797934,"3'-L-prolyl-AMP is an L-proline derivative that is the ester obtained by formal condensation of the carboxy group of L-proline with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-proline derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 3'-L-prolyl-AMP(1-)." +5281909,"2-cis,6-trans,10-trans-geranylgeranyl diphosphate is a geranylgeranyl diphosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-)." +129011095,"4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 3-O-(beta-D-glucuronide)." +11748655,Prosolanapyrone III is a prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is a prosolanapyrone and an aldehyde. +7255,3-chloro-p-toluidine is a monochloroaniline that is p-toluidine in which one of the hydrogens that is meta to the amino group is replaced by a chlorine. It has a role as an avicide. It is a chloroaniline and a member of monochlorobenzenes. It derives from a p-toluidine. +21596504,"Scalarin is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite." +10373294,1-O-(alpha-D-galactopyranosyl)-N-tetracosanylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +446476,"2-endo-amino-2-exo-benzoyl-3-exo-phenylnorbornane is an aromatic ketone that is norbornane with 2-endo-amino, 2-exo-benzoyl and 3-exo-phenyl substituents. It has a role as an epitope. It is a primary amino compound and an aromatic ketone. It derives from a hydride of a norbornane." +2724897,(2S)-2-heptanol is a secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer). It has a role as a metabolite. It is a secondary alcohol and a fatty alcohol. +27924,"Phorbol 13-acetate 12-myristate is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It has a role as a protein kinase C agonist and an antineoplastic agent. It is an acetate ester, a tetradecanoate ester, a diester, a tertiary alpha-hydroxy ketone and a phorbol ester." +70679094,N-heptacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +5955,4-nitroquinoline N-oxide is a quinoline N-oxide carrying a nitro substituent at position 4. It has a role as a carcinogenic agent. It is a C-nitro compound and a quinoline N-oxide. +3007,1-phenylpropan-2-amine is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group. +5318042,2-hexen-1-ol is a primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an alkenyl alcohol and a primary allylic alcohol. +86289518,"5,10-dihydro-9-dimethylallylphenazine-1-carboxylic acid is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has a role as a bacterial metabolite. It is an aromatic carboxylic acid, a member of phenazines and an olefinic compound. It is a conjugate acid of a 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate." +56941511,UDP-N-acetyl-alpha-D-glucosamine 3-phosphate is a UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-). +13887805,"Verruculogen is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a diol, an aromatic ether, an organic peroxide and an organic heterohexacyclic compound." +45480568,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc is an amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage. It has a role as an epitope and an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide." +10372074,"2alpha,3beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of asiatic acid with beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from an asiatic acid. It derives from a hydride of an ursane." +126961722,N(5)-phospho-L-glutamine is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is a L-glutamine derivative and an organic phosphoramidate. +124202369,"Cadabicine sulfate is a spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has a role as a plant metabolite. It is an aryl sulfate, an azamacrocycle, a cyclic ether, an aromatic ether, a secondary amino compound, an enamide, a spermidine alkaloid and a secondary carboxamide. It derives from a 4-coumaric acid." +6740,"2-chloro-6-nitrotoluene is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 ℃) solid. It is a nitrotoluene, a member of monochlorobenzenes and a volatile organic compound." +443872,"Eplerenone is a steroid acid ester, a methyl ester, an oxaspiro compound, a gamma-lactone, an organic heteropentacyclic compound, a 3-oxo-Delta(4) steroid and an epoxy steroid. It has a role as an aldosterone antagonist and an antihypertensive agent. It derives from a hydride of a pregnane." +16019955,Selenophosphate is a trivalent inorganic anion obtained by removal of all three protons from selenophosphoric acid. It has a role as a human metabolite. It is a phosphorus oxoanion and a trivalent inorganic anion. +91756,"Ethametsulfuron-methyl is a methyl ester resulting from the formal condensation of the carboxy group of ethametsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in oil seed rape and fodder rape. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a diamino-1,3,5-triazine, a N-sulfonylurea, an aromatic ether, a benzoate ester and a methyl ester. It derives from an ethametsulfuron." +15560225,Alpha-D-idofuranose is a D-idofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration at the anomeric centre. It is an enantiomer of an alpha-L-idofuranose. +11138,"Benzene-1,3,5-tricarboxylic acid is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-)." +122391277,"(4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a hydroperoxy fatty acid, a lipid hydroperoxide, a docosanoid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate." +254,"Biphenyl-2,3-diol is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls." +9548880,"8(S)-HPETE is a HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has a role as a mouse metabolite. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HPETE(1-). It is an enantiomer of an 8(R)-HPETE." +9935,2-fluorobenzoic acid is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate. +5340,"Sulfathiazole is a 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, an environmental contaminant, a xenobiotic, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of 1,3-thiazoles, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide." +150964,Arg-Phe is a dipeptide formed from L-arginine and L-phenylalanine residues. It exhibits vasorelaxant activity. It has a role as a metabolite and a vasodilator agent. +5479,"Tinidazole is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. It has a role as an antiprotozoal drug, an antibacterial drug and an antiparasitic agent." +71768119,1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-). +70698983,N-tetradecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is N-tetradecanoyl (myristoyl) derivative of sphingosine. It derives from a sphingosine and a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoylsphingosine 1-phosphate(2-). +25010738,Ziprasidone hydrochloride hydrate is the hydrochloride hydrate salt of ziprasidone. It is a hydrochloride and a hydrate. It contains a ziprasidone. +54676638,"2,6-dihydroxybenzoate is a dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,6-dihydroxybenzoic acid." +87068711,2-hydroxyisobutanoyl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisobutanoic acid. It is a conjugate acid of a 2-hydroxyisobutanoyl-CoA(4-). +11261,"3-methyl-2-pentanol is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic metabolite." +25203443,"Dalpatein is an methoxyisoflavone having methoxy substituents at the 6- and 2'-positions, a hydroxy group at position 7 and a methylenedioxy moiety at the 4'- and 5'-positions. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones and a member of benzodioxoles. It derives from an isoflavone. It is a conjugate acid of a dalpatein(1-)." +10932814,"(2E)-11-hydroxy-2-dodecenoic acid is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a hydroxy monounsaturated fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a trans-2-dodecenoic acid." +3038501,Gamma-Glu-Trp is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of a gamma-Glu-Trp(1-). +90659841,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(17Z)-hexacosenoyl]sphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid. +86289924,"2-amino-6,7-dimethyl-4-oxo-8-(1'-D-ribityl)-4,8-dihydropteridine is a member of the family of pteridines that is 2-amino-6,7-dimethyl-4-oxo-4,8-dihydropteridine in which the hydrogen at position 8 is replaced by a D-ribityl group. It derives from a ribitol." +72715785,3-O-beta-D-glucosyl-D-glucuronic acid is a disaccharide consisting beta-D-glucosyl and D-glucuronic acid residues joined by a (1->3)-linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a cellobiose. It is a conjugate acid of a 3-O-beta-D-glucosyl-D-glucuronate. +45266837,"Benzphetamine hydrochloride is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine." +439717,3-oxolauric acid is a 3-oxo fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-oxododecanoate. +25178184,"Dorsilurin I is an extended flavonoid that is flavonol with additional hydroxy groups at position 5 and 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 7 and 8, a prenyl group at position 6 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of flavonols, an extended flavonoid, a trihydroxyflavone and a pyranochromane." +81831,"N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid is a Good's buffer substance, pKa = 7.5 at 20 ℃. It is a member of ethanolamines, an amino sulfonic acid and a TES. It derives from a taurine. It is a tautomer of a N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate." +118987323,N-tetracosanoyl-14-methylhexadecasphinganine-1-phosphocholine is a sphingomyelin obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a tetracosanoic acid. +5191579,"Pantothenate is a monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a pantothenic acid." +23524,"Heptacosanoic acid is a C27, very long straight-chain, saturated fatty acid. It has a role as a plant metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptacosanoate." +70679014,"Pentalenolactone E(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone E." +9543128,"3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid." +56927708,"UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose." +135856445,FMNH2(3-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is a conjugate base of a FMNH2(2-) and a FMNH2. +5480899,"Acacetin-7-O-beta-D-galactopyranoside is a glycosyloxyflavone that is the 7-O-beta-D-galactopyranosyl derivative of acacetin. It is isolated from the flowering heads of Chrysanthemum morifolium and has been found to possess potent anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a glycosyloxyflavone, a monohydroxyflavone, a monomethoxyflavone and a beta-D-galactoside. It derives from a 5,7-dihydroxy-4'-methoxyflavone." +7017194,"Gamma-Glu-His(1-) is a peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a member of gamma-Glu-His." +24883440,Terpentedienyl diphosphate is the O-diphospho derivative of terpentedienol. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a terpentedienyl diphosphate(3-). It derives from a hydride of a terpentetriene. +5280539,Sinapoyltartronic acid is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. It is a dicarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a sinapoyltartronate(2-). +12114129,"(3beta,16alpha)-13,28-epoxyoleanane-3,16-diol is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta and 16alpha-position and an oxolane bridge at positions 13 and 28. It is a bridged compound, a diol, a cyclic ether and a hexacyclic triterpenoid. It derives from a hydride of an oleanane." +53239799,"Alectinib hydrochloride is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+)." +442042,"Ingenol is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a tetracyclic diterpenoid and a cyclic terpene ketone." +5283033,"6,15-diketo,13,14-dihydroprostaglandin F1alpha is a prostaglandin Falpha that is prostaglandin F1alpha bearing keto substituents at positions 6 and 15. It has a role as a metabolite. It derives from a prostaglandin F1alpha." +46878498,N-formyl-D-kynurenine zwitterion is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a N-formyl-D-kynurenine. +14259001,"(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone is a trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavanone, a monomethoxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It derives from a hesperetin." +5460422,(2R)-2-O-phosphonato-3-sulfonatolactate(4-) is a quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid. It derives from a (R)-lactate. It is a conjugate base of a (2R)-O-phospho-3-sulfolactic acid. +138016,"7-hydroxyheptanoic acid is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a heptanoic acid." +70698372,Pulcherrimin is a iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a pulcherriminic acid. +72715777,"2-hydroxyhexacosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid." +21884720,"12-hydroxyoctadecanoate is a hydroxy saturated fatty acid anion that is the conjugate base of 12-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 12-hydroxyoctadecanoic acid." +61755,Tetrachlorozincate(2-) is a divalent inorganic anion composed of four chlorine atoms bound to a central zinc atom. It is a divalent inorganic anion and a zinc coordination entity. +102335044,"(+)-O-methylkolavelool is a diterpenoid that is (+)-kolavelool in which the tertiary hydroxy hydrogen has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a diterpenoid, a member of octahydronaphthalenes and an ether. It derives from a (+)-kolavelool." +135567471,"1-O-[4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose." +134692059,"HS_dp08_0002 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +114833,"Androsterone 3-glucosiduronic acid is a steroid glucosiduronic acid having androsterone as the steroid component. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an androsterone and a beta-D-glucuronic acid." +70788975,"Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcNAcp is a branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3), to the galactosyl residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide." +46878445,"2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-) is dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is an organophosphate oxoanion and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate." +14412552,"Multifidol glucoside is a monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a cyclooxygenase 1 inhibitor. It is a butanone, a monosaccharide derivative, a member of resorcinols and a beta-D-glucoside. It derives from a multifidol." +5281328,"Fucosterol is a 3beta-sterol consisting of stigmastan-3beta-ol with double bonds at positions 5 and 24(28). It has a role as a metabolite, an antioxidant and a hepatoprotective agent. It is a 3beta-sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane." +439178,Cellobiose is a glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. It has a role as a plant metabolite. +91972209,"(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-)." +196178,Neurotensin (1-8) is an 8 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a tautomer of a neurotensin (1-8) dizwitterion. +71728357,Phe-Phe-Asp is a tripeptide composed of two L-phenylalanine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid. +5460931,"Acosamine is a trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6. It is an amino monosaccharide and a trideoxyhexose derivative." +132574557,"(20S)-20-O-(beta-D-glucosyl)-3-hydroxydammarene is a tetracyclic triterpenoid that is dammarenediol-II where the hydrogen of the hydroxy group at position 20 is replaced by a beta-D-glucoside. It is a beta-D-glucoside, a 3beta-hydroxy steroid, a tetracyclic triterpenoid, a monosaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a dammarenediol-II. It derives from a hydride of a dammarane." +14018770,"Egonol acetate is an acetate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an acetate ester, a member of benzodioxoles and an aromatic ether. It derives from an egonol. It derives from a hydride of a 1-benzofuran." +70678712,Beta-D-Galp3S-(1->4)-beta-D-Glcp6S is a glycosylglucose derivative that is beta-lactose bearing two sulfo substituents at position 3 of the galactosyl residue and position 6 of the glucose. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. It derives from a beta-lactose. +71728380,AcNADH is a dinucleotide that is NADH with the amide group om the nictotinamide ring replaced with an acetyl group. It has a role as a metabolite. It derives from a NADH. +5460986,"Gadelaidate is an unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadelaidic acid." +196827,"Lychnostatin 2 is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ketone and a germacranolide." +174073,4-[(2-hydroxyethoxy)carbonyl]benzoic acid is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate. +11865405,Pergolide(1+) is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of a pergolide. +25243322,"Lespeflorin C3 is a member of the class of dihydrochalcones that is alpha-hydroxydihydrochalcone substituted by hydroxy groups at positions 4 and 4', a methoxy group at position 2' and a prenyl group at position 5'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydrochalcones, a member of phenols, a monomethoxybenzene, a secondary alcohol and a secondary alpha-hydroxy ketone." +6917715,"Etonogestrel is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a female contraceptive drug." +56600674,"Lobophytumin B is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 6-methyl-4-oxoheptan-2-yl group at position 1. It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a ketone." +16220132,"(1S,2S)-1,2-dihydroxypropylphosphonic acid is a member of the class of phosphonic acids that is propylphosphonic acid substituted by hydroxy groups at positions 1 and 2 (the 1S,2S-stereoisomer). It is a member of phosphonic acids, a secondary alcohol and a glycol. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-)." +1449,"Octadec-17-ynoic acid is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has a role as a P450 inhibitor, an EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor and an EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor. It is a long-chain fatty acid, an acetylenic fatty acid, a terminal acetylenic compound and a monounsaturated fatty acid." +56927747,10-deoxymethymycin(1+) is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is an organic molecular entity and an ammonium ion derivative. It is a conjugate acid of a 10-deoxymethymycin. +7109,"Thianthrene is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes." +5035,"Raloxifene is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes and a N-oxyethylpiperidine. It is a conjugate base of a raloxifene(1+)." +10425993,"Cylindol A is a benzoate ester that is methyl 4-hydroxybenzoate bearing a 2-hydroxy-5-(methoxycarbonyl)phenoxy group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols, a benzoate ester and a methyl ester." +3624,Ethidium is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine. +136351784,Pyrroloquinoline quinol(4-) is a tricarboxylic acid anion obtained by deprotonation of the three carboxy groups as well as the 5-hydroxy group of pyrroloquinoline quinol; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a pyrroloquinoline quinol and a pyrroloquinoline quinol(3-). +442793,Gingerol is a beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols. +7476,4-methoxyacetophenone is a member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of acetophenones. +6440793,"(11R,12S)-EET is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has a role as a rat metabolite. It is a conjugate acid of an (11R,12S)-EET(1-). It is an enantiomer of an (11S,12R)-EET." +83153,Gly-Phe-Phe is a tripeptide composed of one glycine and two L-phenylalanine residues joined in sequence It has a role as a metabolite. +13831140,"2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate is a member of lipid As. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-)." +57066358,"4beta,7alpha-dihydroxycholesterol is an oxysterol that is cholesterol carrying two additional hydroxy groups at the 4beta and 7alpha positions. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 7alpha-hydroxy steroid, a triol, a 3beta-sterol, a 4-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid." +86289765,"Icos#18 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 11-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid and an oscr#18." +3778,"Propyphenazone is a pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It derives from an antipyrine." +44263855,"Methyl 3-({2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate is a tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is a glycoside, a disaccharide derivative, a methyl ester and an organic sulfide." +446685,Validamine is an amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively. It derives from a 1D-chiro-inositol. +6451156,"Isoxadifen is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has a role as a herbicide safener. It is an isoxazoline and a monocarboxylic acid." +86583407,"1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate." +446948,"2',6'-dichlorobiphenyl-2,3-diol is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2,6-dichlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a dichlorobenzene. It derives from a biphenyl-2,3-diol." +70678870,O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-) is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine. +3277,"Etazolate is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a hydrazone, an ethyl ester and a pyrazolopyridine." +5282110,"Cinnamyl acetate is an acetate ester resulting from the formal condensation of cinnamyl alcohol with acetic acid. Found in cinnamon leaf oil. It has a role as a fragrance, a metabolite and an insecticide. It derives from a cinnamyl alcohol." +5459952,Keto-D-tagatose 6-phosphate is a D-tagatose 6-phosphate that is in the open-chain keto-form. It derives from a keto-D-tagatose. It is a conjugate acid of a keto-D-tagatose 6-phosphate(2-). It is an enantiomer of a keto-L-tagatose 6-phosphate. +182951,"Pyraflufen-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monochlorobenzenes and a member of monofluorobenzenes. It derives from a pyraflufen." +23724744,"2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',4,4',6'-tetrahydroxychalcone via a glycosidic linkage. It derives from a 2',4,4',6'-tetrahydroxychalcone. It is a conjugate acid of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-)." +70788978,"Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide." +124025,"Proanthocyanidin A2 is a proanthocyanidin obtained by the condensation of (-)-epicatechin units. It has a role as an antioxidant, an anti-HIV agent, a metabolite and an angiogenesis modulating agent. It is a hydroxyflavan and a proanthocyanidin. It derives from a (-)-epicatechin." +853,"Thyroxine is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion." +71464521,"Ala-Leu-Val-Ser is a tetrapeptide composed of L-alanine, L-leucine, L-valine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-valine and a L-serine." +42850,"2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide is an aromatic amide that is 2,6-dimethylaniline in which the two amino hydrogens are replaced by chloroacetyl and 2-oxotetrahydrofuran-3-yl groups It is an aromatic amide, an organochlorine compound, a butan-4-olide and a tertiary carboxamide." +86289197,Tetraoleoyl cardiolipin(2-) is a cardiolipin 72:4(2-) that is the dianion formed from tetraoleoyl cardiolipin by loss of an electron from each of the phospho groups; major species at pH 7.3. It is a conjugate base of a tetraoleyl cardiolipin. +134160294,"Alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue." +768,"Hydrogen cyanide is a one-carbon compound consisting of a methine group triple bonded to a nitrogen atom It has a role as a human metabolite, an Escherichia coli metabolite and a poison. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen isocyanide." +44563408,"Cleistanthin A is a member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a xylose derivative and a member of cleistanthins." +6032,Kanamycin A is a member of kanamycins. It has a role as a bacterial metabolite. It is a conjugate base of a kanamycin A(4+). +86289849,"Bhos#22 is an omega-hydroxy fatty acid ascaroside that is oscr#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#22 and a (3R)-3,13-dihydroxytridecanoic acid. It is a conjugate acid of a bhos#22(1-)." +71581019,Descarbamoylnovobiocin(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of descarbamoylnovobiocin. It is a conjugate base of a descarbamoylnovobiocin. +439168,D-glyceraldehyde 3-phosphate is a glyceraldehyde 3-phosphate. It has a role as a mouse metabolite. It derives from a D-glyceraldehyde. It is a conjugate acid of a D-glyceraldehyde 3-phosphate(2-). It is an enantiomer of a L-glyceraldehyde 3-phosphate. +86290113,(S)-isoconazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-isoconazole. It is a conjugate acid of a (S)-isoconazole. It is an enantiomer of a (R)-isoconazole(1+). +5459794,(R)-malate(2-) is an optically active form of malate having (R)-configuration. It is a conjugate base of a (R)-malic acid. It is an enantiomer of a (S)-malate(2-). +71464665,"Glu-Phe-Val is a tripeptide composed of L-glutamic acid, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-valine." +46878400,UDP-D-apiose(2-) is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is a conjugate base of an UDP-D-apiose. +10140,Glycocholic acid is a bile acid glycine conjugate having cholic acid as the bile acid component. It has a role as a human metabolite. It derives from a cholic acid and a glycochenodeoxycholic acid. It is a conjugate acid of a glycocholate. +5460892,"L-methioninate is the L-enantiomer of methioninate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a L-methionine. It is an enantiomer of a D-methioninate." +17747875,"Aminocyclopyrachlor is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has a role as a herbicide and a synthetic auxin. It is a member of pyrimidines, a member of cyclopropanes and an organochlorine pesticide. It contains a primary amino group. It is a conjugate acid of an aminocyclopyrachlor(1-)." +25202983,Glycerophosphoglycerol(1-) is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is a conjugate base of a glycerophosphoglycerol. +25172310,"(5alpha,25S)-3-oxocholestan-26-oic acid is a (5alpha)-3-oxocholestan-26-oic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It is a conjugate acid of a (25S)-dafachronate." +101010,"2-methyl-4-propyl-1,3-oxathiane is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle." +691,"Enol-phenylpyruvic acid is a 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position. It is a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of an enol-phenylpyruvate. It is a tautomer of a keto-phenylpyruvic acid." +24899411,"7-oxo-8,9-dihydroxy-4'-N-demethyl staurosporine is a indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by hydroxy groups at positions 8 and 9 and an xo group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a member of phenols. It derives from a staurosporine." +9823820,"Lenvatinib is a member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as a vascular endothelial growth factor receptor antagonist, an orphan drug, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a fibroblast growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a monocarboxylic acid amide, an aromatic amide, a member of monochlorobenzenes, a member of cyclopropanes and a member of phenylureas. It is a conjugate base of a lenvatinib(1+)." +5280960,"2',4,4',6'-tetrahydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' ,4, 4', and 6' respectively. It has a role as a metabolite, an anti-allergic agent and an anti-inflammatory agent. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone." +102041888,"16alpha,17alpha-dihydroxypregnenolone is a pregnane sterol that is pregnenolone substituted by two hydroxy groups at positions 16 and 17 (16alpha,17alpha-stereoisomer). It is a hydroxypregnenolone, a pregnane sterol, a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone." +9881612,6-O-sulfo-D-glucosamine is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a glucosamine sulfate and an amino monosaccharide. It is a conjugate acid of a 6-O-sulfonato-D-glucosamine. +9548785,Hydrogentellurate is a monovalent inorganic anion obtained by removal of a proton from telluric acid. It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a telluric acid. It is a conjugate acid of a tellurate. +132282141,"Oscr#18(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#18." +14427336,"Dihydroconiferyl alcohol glucoside is a primary alcohol that is dihydroconiferyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a monomethoxybenzene, a primary alcohol, a beta-D-glucoside and a monosaccharide derivative. It derives from a dihydroconiferyl alcohol." +5463010,"2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide is a pyridinium salt, a tertiary amine and an organic iodide salt. It has a role as a fluorochrome. It contains a 2-[4-(dimethylamino)styryl]-1-methylpyridinium." +446154,"Mevinic acid is a member of the class of hexahydronaphthalenes that is 1,2,6,7,8,8a-hexahydronaphthalene which is substituted by a (3R,5R)-6-carboxy-3,5-dihydroxyhexyl group at position 1, a methyl group at position 2, and a (2S)-2-methylbutanoyloxy group at position 8 (the 1S,2S,8S,8aR isomer). Lactonisation of the hydroxy-carboxylic acid chain at position 1 affords mevastatin. It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes, a polyketide and a carboxylic ester. It is a conjugate acid of a mevinic acid anion." +25245948,Gibberellin A15(2-) (diacid form) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A15 (diacid form). +53262283,"Metipranolol hydrochloride is the hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug." +71627241,"[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA is a disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of D-glyceric acid." +5120668,"DDT-2,3-dihydrodiol is the cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions. It derives from a 2,3-dihydroxy-DDT." +131801213,Alpha-D-GlcpA-(1->6)-alpha-D-Glcp-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a linear tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl-(1->2)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside. +6560,Isobutanol is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isobutane. +91850980,Alpha-D-Glcp-(1->3)-D-Arap is a disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-glucose and a D-arabinopyranose. +4532218,"Metam(1-) is a dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamate anions. It is a conjugate base of a metam." +5281672,"Myricetin is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component and a hypoglycemic agent. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-)." +12058,1-acetylpiperidine is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylpiperidine and a monocarboxylic acid amide. +118987312,2'-deoxycytidine 5'-monophosphate dimer is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. +16639,Mofebutazone is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. +44259712,"3,3',5'-trimethylmyricetin is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 3' and 5' have been replaced by methoxy groups. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin." +146170844,"Drimenol phosphate(2-) is dianion of drimenol phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a member of octahydronaphthalenes and a sesquiterpenoid. It derives from a drimenol." +70912,N-acetyl-L-leucine is the N-acetyl derivative of L-leucine. It has a role as a metabolite. It is a N-acetyl-L-amino acid and a L-leucine derivative. It is a conjugate acid of a N-acetyl-L-leucinate. It is an enantiomer of a N-acetyl-D-leucine. +440324,"S-methyl 3-phospho-1-thio-D-glycerate is the methyl thiolester of 3-phospho-1-thio-D-glyceric acid. It is a carbohydrate acid ester, an aldonate ester phosphate and a thioester. It is a conjugate acid of a S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-)." +91858106,"Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a mannohexaose consisting of three beta-D-mannopyranosyl residues, two alpha-D-mannopyranosyl residues and a D-mannopyransyl residue joined in sequence by (1->2) glycosidic linkages." +102026333,"Curcumin 4'-O-beta-D-gentiotrioside is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a trisaccharide derivative, an enone, an aromatic ether, an enol and a glycoside. It derives from a curcumin." +86289786,Oscr#26 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of an oscr#26(1-). +57402771,"Cucurbitacin J is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite. It is a cucurbitacin and a tertiary alpha-hydroxy ketone." +15159,"9,10-diphenylanthracene is a member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. It has a role as a fluorochrome and a photosensitizing agent." +118797920,"1-[(13Z,16Z)-docosadienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a linoleic acid." +12163916,"1,5-oxathiocane is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is an oxathiiocane, an aliphatic sulfide and a cyclic ether." +6578,Propionamide is a monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. It is a monocarboxylic acid amide and a primary fatty amide. It derives from a propionic acid. +51351776,N-methyl-L-methionine zwitterion is zwitterionic form of N-methyl-L-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-methionine. +3015410,"Acetosyringone acetate is a phenyl acetate obtained by the formal condensation of the phenolic group of acetosyringone with acetic acid. It is a member of acetophenones, a dimethoxybenzene and a member of phenyl acetates. It derives from an acetosyringone." +123131567,Cys(IAN)-Gly zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of Cys(IAN)-Gly; major species at pH 7.3. It is a tautomer of a Cys(IAN)-Gly. +400452,"Bromodeoxytopsentin is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has a role as an antibacterial agent, a marine metabolite and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of imidazoles, a bromoindole, an aromatic ketone and an indole alkaloid." +126456520,"13-(octadecanoyloxy)octadecanoate is a monocarboxylic acid anion that is the conjugate base of 13-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-(octadecanoyloxy)octadecanoic acid." +9903778,"Tipiracil hydrochloride is a hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a hydrochloride and an iminium salt. It contains a tipiracil(1+)." +5288050,"4-deoxy-Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc6S is a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre. It is an oligosaccharide sulfate, a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose and a member of acetamides. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc and a 4-deoxy-Delta(4)-beta-D-GlcpA. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-)." +54682832,"(3Z)-ravenic acid is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substituents at positions 1 and 4 respectively. It is an antibiotic isolated from Penicillium sp. It has a role as an antibacterial agent and a Penicillium metabolite. It is a polyene antibiotic, an enol and a member of pyrrolidin-2-ones." +485186,"Egonol is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a primary alcohol. It derives from a hydride of a 1-benzofuran." +76966805,"(2S,4R)-hypoglycin B is a 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a 5-L-glutamyl amino acid, a member of cyclopropanes and an olefinic compound. It derives from a (2S,4R)-hypoglycin A." +24809132,Grassypeptolide is a 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. +23665584,"Mycophenolate sodium is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an immunosuppressive agent. It contains a mycophenolate." +91828300,"(2E,7Z)-hexadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z)-hexadecadienoyl-CoA(4-)." +60996,"4-aminoazobenzene-3,4'-disulfonic acid is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by a sulfo group, while the other is substituted at a meta position by a sulfo group and at the para position by an amino group. The disodium salt is the biological stain 'fast yellow'. It is a member of azobenzenes, an amino sulfonic acid and a primary arylamine. It is a conjugate acid of a 4-aminoazobenzene-3,4'-disulfonate." +18381,"Dicloxacillin is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group. It has a role as an antibacterial drug. It is a penicillin and a dichlorobenzene. It is a conjugate acid of a dicloxacillin(1-)." +56841856,Ammonium sulfate urea is a mixture obtained by combining ammonium sulfate and urea. It has a role as a fertilizer. It contains an ammonium sulfate and a urea. +46217451,"Chondramide A is a chondramide that is chondramide C in which the pro-S hydrogen at position 2 of the beta-tyrosine residue is replaced by a methoxy group. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols." +5460453,D-pipecolate is the D-enantiomer of pipecolate. It has a role as a human metabolite. It is a conjugate acid of a D-pipecolic acid. It is an enantiomer of a L-pipecolate. +6416112,Phenylpyruvic acid oxime is a ketoxime obtained by condensation of the keto group of phenylpyruvic acid with hydroxylamine. It is a ketoxime and a monocarboxylic acid. It derives from a keto-phenylpyruvic acid. +86289882,Glas#26 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#26 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#26. +90659880,"1,2-dipalmitoyl-sn-glycero-3-phosphoethanol(1-) is a phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol." +160932,Manganate is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate. +294641,"Acivicin is an L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl group. A glutamine analogue antimetabolite, it interferes with glutamate metabolism and several glutamate-dependent synthetic enzymes. It is obtained as a fermentation product of Streptomyces sviceus bacteria. It has a role as an antimetabolite, a metabolite, an antineoplastic agent, an EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor, an antimicrobial agent, an antileishmanial agent and a glutamine antagonist. It is a member of isoxazoles, an organochlorine compound and a non-proteinogenic L-alpha-amino acid." +71581190,"(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-)." +4068,"2,7-dibromo-4-hydroxymercurifluorescein(2-) is a benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein. It is a member of benzoates and a phenolate anion. It is a conjugate base of a 2,7-dibromo-4-hydroxymercurifluorescein." +123762,Aerobactin is a L-lysine derivative. It has a role as a siderophore and an Escherichia coli metabolite. It is a conjugate acid of an aerobactinate(3-). +135527507,5-hydroxypyrrole-2-carboxylate is a pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is a conjugate base of a 5-hydroxypyrrole-2-carboxylic acid. +24779080,"1-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid." +45266919,(8xi)-cinchonan-9-ol is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It derives from a hydride of an (8xi)-cinchonan. +70679046,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide." +46224546,"(2R,3Z)-phycocyanobilin(2-) is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (2R,3Z)-phycocyanobilin." +70678983,Alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphonate OH and three of the four triphosphate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-). +72551572,"(11Z)-3-oxooctadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxooctadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxooctadecenoyl-CoA(4-)." +54386935,"N-nitrobis(2-hydroxypropyl)amine is a nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitramine. It derives from a N,N-bis(2-hydroxypropyl)nitrosamine." +54259,"Amorolfine hydrochloride is a hydrochloride resulting from the formal reacton of equimolar amounts of hydrogen chloride and amorolfine. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a hydrochloride and a morpholine antifungal drug. It contains an amorolfine(1+)." +5281624,Calophyllin B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 5 and a prenyl group at position 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol. +169419,Paniculatin is a C-glycosyl compound and a hydroxyisoflavone. It has a role as a plant metabolite. It derives from an isoflavone. +439531,Stachyose is a tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose. It has a role as a plant metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a tetrasaccharide. It derives from a sucrose and a raffinose. +91820526,"4-(indol-3-yl)butanoyl-beta-D-glucose is a beta-D-glucoside resulting from the formal condensation of 1-hydroxy group of beta-D-glucopyranose with the carboxy group of indole-3-butyric acid. It is a beta-D-glucoside, a monosaccharide derivative, an indolyl carbohydrate and an indolyl carboxylate ester. It derives from an indole-3-butyric acid." +91972270,"Methoxymycolate type-3 (IX') is the conjugate base of methoxymycolic acid type-3 (IX'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain." +11461130,"2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It is a dichlorobenzene, a monocarboxylic acid amide and a nitrile." +72551426,"Physalin D is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether." +24892751,"N,N'-diacetylchitobiosyldiphosphodolichol is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a N,N'-diacetylchitobiosyldiphosphonatodolichol(2-)." +10096575,"Spectinabilin is a polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by Streptomyces spectabilis, it exhibits antiviral and antimalarial activity. It has a role as a bacterial metabolite, an antiplasmodial drug, an antiviral agent and a nematicide. It is a member of 4-pyranones, a C-nitro compound, a polyketide, a member of oxolanes and a ketene acetal. It derives from a deoxyspectinabilin." +135422372,"4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of naphthalene blue black CS (acid form). It is a conjugate base of a naphthalene blue black CS (acid form)." +11954131,"7-hydroxy-1,2,3,6,8-pentachlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 2, 4, 7, 8 and 9 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran." +8479,"4-aminobenzenesulfonic acid is an aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has a role as a xenobiotic metabolite, a xenobiotic, an environmental contaminant and an allergen. It is a conjugate acid of a 4-aminobenzenesulfonate." +71772400,(5E)-tetradecenoyl-L-carnitine is an O-tetradecenoyl-L-carnitine obtained by formal condensation of the carboxy group of (5E)-tetradecenoic acid with the hydroxy group of L-carnitine. It has a role as a rat metabolite. +15788,"Chlornitrofen is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide." +5282411,Prostaglandin I2 is a prostaglandins I. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin I2(1-). +5460220,"2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid is penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an enone, an enol, an aromatic ketone and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoic acid." +56659899,Dysolenticin E is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic hemiketal and a tirucallane triterpenoid. +45266525,(R)-2-hydroxynonanoic acid is a nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a (R)-2-hydroxynonanoate. +91666442,"(2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E,8Z,11Z,14Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-)." +44140595,"Platinum(II) octaethylporphyrin ketone is a platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome." +5195,"Selegiline is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+)." +11650502,1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +25262965,"AZD-8055 is a pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has a role as a mTOR inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzyl alcohols, a tertiary amino compound, a pyridopyrimidine and a member of morpholines." +6438355,"Zaragozic acid A is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is a tricarboxylic acid, an acetate ester, a cyclic ketal, an oxabicycloalkane, a tertiary alcohol and a polyketide." +11073781,"(6E)-8-oxogeranial is a monoterpenoid that is geranial bearing an oxo substituent at position 8. It is a monoterpenoid, a dialdehyde and an enal." +91826602,"Lipid A 1-(2-aminoethyl diphosphate) is a member of the class of lipid As in which the anomeric phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 1-(2-aminoethyl diphosphate)(3-)." +11734413,Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope. +70678638,"Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)." +71464618,"Asn-Trp-Cys-His is a tetrapeptide composed of L-asparagine, L-tryptophan, L-cysteine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-cysteine and a L-histidine." +70680309,Phenazopyridine(1+) is an organic cation that is the conjugate acid of phenazopyridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenazopyridine. +124202343,N-acetyl-L-methionyl-L-tyrosine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tyrosine. It is an acetamide and a dipeptide. +71296140,"Beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->3)-{beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a linear trisaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue which is itself linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide." +5280866,"All-trans-dehydroretinal is a retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration." +60809,Xanomeline is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist. +53483953,"Nigerapyrone D is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a methyl ketone." +57399039,"Dipsacussaponin A is a triterpenoid saponin that is the disaccharide derivative of hederagenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a diol and a beta-D-glucoside. It derives from a hederagenin." +644101,Sucrose 6(G)-phosphate is a disaccharide phosphate that is sucrose carrying a single monophosphate substituent at position 6 on the glucose ring. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(G)-phosphate(2-). +7349658,"N-acetyl-L-threoninate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-threonine." +1550884,Alpha-hexylcinnamaldehyde is a member of the class of cinnamaldehydes carrying a hexyl substituent at the alpha-position. It derives from an (E)-cinnamaldehyde. +4498,Nipecotic acid is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid. +92934,"Photinus luciferin is a 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has a role as a luciferin. It is a member of benzothiazoles, a 1,3-thiazolemonocarboxylic acid and an imidothioate. It is a conjugate acid of a Photinus luciferin(1-). It is an enantiomer of an ent-Photinus luciferin." +11200016,"8'-epi-cleomiscosin A is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2S,3R stereoisomer). An epimer of cleomiscosin A, it is isolated from the aerial parts of Rhododendron collettianum and exhibits inhibitory activity towards the enzyme tyrosinase. It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of phenols, an aromatic ether, an organic heterotricyclic compound, a delta-lactone and a primary alcohol." +102571792,6-trans-leukotriene B4(1-) is a leukotriene anion that is the conjugate base of 6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroxy fatty acid anion and a leukotriene anion. It is a conjugate base of a 6-trans-leukotriene B4. +86289740,"Hercynylcysteine sulfoxide is a L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a sulfoxide, a L-cysteine derivative and a L-histidine derivative. It is a tautomer of a hercynylcysteine sulfoxide zwitterion." +23830,2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate is a HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid. +15127233,"2alpha,3beta-dihydroxylup-20(29)-ene is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane." +53359708,"(-)-(7R,8R,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,9'-epoxylignan is a lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene and a member of phenols." +443067,"Carbetamide is a carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a monocarboxylic acid amide. It derives from a phenylcarbamic acid." +6441280,5-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid. +53355011,"Chermesinone C is an azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol." +8667,"Methapyrilene hydrochloride is a hydrochloride that is the monohydrochloride salt of methapyrilene. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent. It derives from a methapyrilene." +146429,"Asperlicin C is a member of the class of asperlicins in which the core 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione skeleton is substituted at the 7 pro-S position by an indol-3-ylmethyl group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of asperlicins and a member of indoles." +17759692,"3-O-(N-acetyl-beta-D-glucosaminyl)-L-threonine is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, a monosaccharide derivative and an O-glycosyl-L-threonine." +8037,"N,N,N',N'-tetramethylethylenediamine is an ethylenediamine derivative in which each nitrogen carries two methyl substituents. It is widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation. It has a role as a chelator and a catalyst." +21145060,"3,5,3'-triiodothyropyruvate is conjugate base of 3,5,3'-triiodothyropyruvic acid. It is an organoiodine compound and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3,5,3'-triiodothyropyruvic acid." +462382,"N-benzyloxycarbonyl-L-leucyl-L-leucyl-L-leucinal is a tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has a role as a proteasome inhibitor. It is a tripeptide, an amino aldehyde and a carbamate ester." +70454,N-(trimethylsilyl)diethylamine is an N-silyl compound that is diethylamine in which the amino hydrogen is replaced by a trimethylsilyl group. N-(trimethylsilyl)diethylamine is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a diethylamine. +44233476,"14-hydroxyplatensic acid methyl ester is a polycyclic cage that is the methyl ester derivative of 14-hydroxyplatensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol and a methyl ester. It derives from a 14-hydroxyplatensic acid." +18496,"6-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid." +25200362,"3',5'-cyclic CMP(1-) is the conjugate base of 3',5'-cyclic CMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic CMP." +132473005,"1-O-[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylsphinganine is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6""-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose." +87571,"1,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane is an azatricycloalkane that is tricyclo(6.2.1.1(3,6))dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a bridged compound, a tetramine and an azatricycloalkane." +90659796,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid. +9046,Quinestrol is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It derives from a 17beta-estradiol. +49831445,"(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone is a dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 2-hydroxyflavanones. It derives from a (2S)-flavanone." +135463437,"Precursor Z hydrate is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z. It has a role as an Escherichia coli metabolite. It is an organic heterotetracyclic compound, an oxacycle, an organonitrogen heterocyclic compound and a ketone hydrate." +444570,"1,5,5-trimethylpyrrolidin-2-one is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones." +46891690,1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 18:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine. +126456546,Mycobilin b(2-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin b. +11159021,"Fluopicolide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dichlorobenzoic acid with the amino group of [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine. A fungicide used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a member of benzamides, an organofluorine compound, a monochloropyridine, a dichlorobenzene and a benzamide fungicide." +59053142,"C30 botryococcene is a triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has a role as a metabolite." +86289421,(S)-5'-oxoaverantin(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-5'-oxoaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-5'-oxoaverantin. +70678728,Beta-D-Galp6S-(1->4)-beta-D-Glcp6S is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a glycosylglucose derivative. +25135702,"Sorocenol G is an organic heteropentacyclic compound isolated from Sorocea muriculata and has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, a member of 1-benzofurans, a member of chromenes and a member of phenols." +5312781,3-hydroxytetracosanoic acid is a 3-hydroxy fatty acid that is the 3-hydroxy derivative of tetracosanoic (lignoceric) acid. It derives from a tetracosanoic acid. +3606995,Ethyl eosin anion is the anionic form of ethyl eosin. It has a role as a fluorochrome. It is an organobromine compound and an organic anion. +51351705,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man5GlcNAc2 branched heptasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-). +442542,"Tephrowatsin A is a hydroxyflavan that is (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan." +71768067,"Chaetoglobosin C is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, an epoxide, a member of indoles and a macrocycle." +5472392,"(7R,8R)-AGI-B4 is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite and an antioxidant. It is a member of xanthones, a member of phenols, an aromatic primary alcohol, a methyl ester and a secondary alcohol." +91820496,Lipid IVB(4-) is an lipid IVA oxoanion arising from deprotonation of the phosphate OH groups of lipid IVB; major species at pH 7.3. +21680357,"Hydroxymethylphosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of hydroxymethylphosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is a conjugate base of a hydroxymethylphosphonic acid." +248,"N,N,N-trimethylglycinium is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine." +96118,"4',5,6,7-tetramethoxyflavone is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It derives from a scutellarein." +4615422,"P-cresol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a conjugate base of a p-cresol sulfate." +86289716,"1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-) is an anionic phospholipid arising from deprotonation of all three free phosphate OH groups of 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7. It is a conjugate base of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)." +10238,"5'-adenylyl sulfate is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine 5'-phosphate, an acyl monophosphate and an acyl sulfate. It is a conjugate acid of a 5'-adenylyl sulfate(2-)." +53975001,"3beta-hydroxycholest-5-en-26-al is a 26-oxo steroid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a cholestanoid, a 26-oxo steroid, a 3beta-sterol, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +136323,Fulvene is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes. +135960043,"Marineosin B is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an ether, a macrocycle, an oxaspiro compound and a member of pyrroles." +86289673,"1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)." +6509753,"Manzamine A is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as an antimalarial, an antineoplastic agent, an anti-HSV-1 agent, an animal metabolite, a marine metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines." +91727,"1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes." +9828689,"Laccaic acid C is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, B and D It has a role as a dye and an animal metabolite. It is a polyphenol, a tetrahydroxyanthraquinone, a tricarboxylic acid and an alpha-amino acid." +70679175,N-2-hydroxy-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. +4369188,Alpha-carotene is a cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively. It has a role as a provitamin A and a plant metabolite. It is a cyclic carotene and a carotenoid beta-end group. +135424854,"2-(5'-chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone is an aryl phosphate, a member of quinazolines and a member of monochlorobenzenes. It has a role as a fluorochrome." +18054,"1-phenylpropan-1-amine is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a primary amino compound, a member of benzenes and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium." +5282603,"20-methylhenicosanoic acid is a methyl-branched fatty acid that is henicosanoic acid substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a henicosanoic acid." +2693,"Chetomin is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound." +16061286,"3,1'-dihydroxy-gamma-carotene is a carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'. It has a role as a marine metabolite. It is a carotenol and a diol." +6077,"Acepromazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a tertiary amino compound and a member of phenothiazines." +3806,"Juglone is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a herbicide." +52921607,(S)-carnitinyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-carnitinyl-CoA betaine. +5280462,"(6S,9R)-vomifoliol is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol." +11636326,"Metamifop is a 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has R-configuration. It is an inhibitor of acetyl-coenzyme A carboxylase (ACCase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-metamifop." +439788,"N-formyl-L-kynurenine is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion." +25201891,"3,3'-biflaviolin 2,2'-diolate is dianion of 3,3'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,3'-biflaviolin. It is a conjugate acid of a 3,3'-biflaviolin(3-)." +542762,"Bromochloroacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5℃), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is a monocarboxylic acid, an organochlorine compound and a 2-bromocarboxylic acid." +10231870,"Po-Pro-1(2+) is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion." +91820517,Dihydrocaffeoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of hydrocaffeoyl-CoA; major species at pH 7.3. It is a conjugate base of a dihydrocaffeoyl-CoA. +6918141,"1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 is a hydroxycalciol that is calcitriol with a 3-hydroxypropoxy group at position 2. It has a role as a metabolite. It is a tetrol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol." +14237660,"Isoderrone is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 7 and a 6,6-dimethyl-3,6-dihydro-2H-pyran across positions 3' and 4' respectively. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone." +271,"Calcium(2+) is a calcium cation, a divalent metal cation and a monoatomic dication. It has a role as a human metabolite and a cofactor." +86289250,1-heptadecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecylglycerone 3-phosphate. +6029,"Uridine is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It derives from a uracil." +10467187,"3,4-dihydroxy-5-prenylcinnamic acid is a hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a trans-caffeic acid." +126456523,"5-[(9Z)-hexadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-hexadecenoyloxy]octadecanoic acid." +11467934,"Epi-silvestrol is an organic heterotricyclic compound that is a 5'''-epimer of silvestrol. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of dioxanes, an ether, an organic heterotricyclic compound and a methyl ester." +90659177,"6'-O-mycolyltrehalose-6'phosphate is a trehalose monomycolate that is alpha,alpha-trehalose 6-phosphate carrying an additional mycolyl substituent at position 6'. It is a trehalose monomycolate, a monoacyl alpha,alpha-trehalose and a trehalose phosphate." +11329481,Methotrexate disodium is an organic sodium salt that is the disodium salt of methotrexate. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It contains a methotrexate(2-). +102276,2'-deoxy-5-methyl-5'-cytidylic acid is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxy-5-methyl-5'-cytidylate(2-). +8053,Isoamyl nitrite is a nitrite ester having isopentyl as the alkyl group. It has a role as a vasodilator agent and an antihypertensive agent. It derives from an isoamylol. +44248253,"(2E)-12-hydroxydodec-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-dodecenoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid." +25201456,Thyroxine zwitterion is the amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3. It is a tautomer of a thyroxine. +23583031,"Caribenol A is a terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite, an antimalarial and an antitubercular agent. It is a terpene lactone, an organic heterotetracyclic compound and a tertiary alcohol." +71581047,"(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA." +44610605,Cassiatannin A is a proanthocyanidin isolated from the bark of Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite. +5281668,Kuwanone H is a tetrahydroxyflavone isolated from the plant species of the genus Morus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols. +54713710,"2-hydroxypenta-2,4-dienoate is the conjugate base of 2-hydroxypenta-2,4-dienoic acid. It derives from a penta-2,4-dienoate. It is a conjugate base of a 2-hydroxypenta-2,4-dienoic acid. It is a tautomer of a 2-oxopent-4-enoate." +9983046,"Mallotophilippen D is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, a cyclooxygenase 2 inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a chromenol and a polyphenol." +136187652,Fosaprepitant(2-) is an organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant. It is a conjugate base of a fosaprepitant. +439326,"N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine is an N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It derives from a beta-D-glucosaminyl-(1->4)-beta-D-glucosamine." +53356752,"Man-1-2-Ins-1-P-Cer(t18:0/26:0) is a mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-)." +121596197,"(-)-homalomenol C is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. It has a role as a plant metabolite. It is a sesquiterpenoid, a lactol, a tertiary alcohol and an organic heterotricyclic compound." +6322,"L-arginine is an L-alpha-amino acid that is the L-isomer of arginine. It has a role as a nutraceutical, a biomarker, a micronutrient, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, an arginine and a L-alpha-amino acid. It is a conjugate base of a L-argininium(1+). It is a conjugate acid of a L-argininate. It is an enantiomer of a D-arginine." +21636460,"28,29-dihydroxyfriedelan-3-one is a pentacyclic triterpenoid that is friedelane substituted by hydroxy groups at positions 28 and 29 and an oxo group at position 3. Isolated from the stems of Maytenus diversifolia, it exhibits potent cytotoxicity against the A-549 lung carcinoma cells. It has a role as a metabolite. It is a pentacyclic triterpenoid, a diol and a cyclic terpene ketone. It derives from a hydride of a friedelane." +193516,"5-amino-6-(D-ribitylamino)uracil is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil. Early intermediate in bacterial riboflavin synthesis. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a hydroxypyrimidine and an aminouracil. It derives from a ribitol." +91828286,3-oxooleoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooleoyl-CoA. +216452,"Pyridoxamine hydrochloride is a hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It contains a pyridoxaminium(1+)." +91825573,Sodium feredetate is an iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia. It is an iron chelate and an organic sodium salt. It contains an iron(3+). +42607465,1-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as arachidonoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid. +11966112,"(E,E)-piperonyl-CoA is an unsaturated fatty acyl-CoA and a member of benzodioxoles. It derives from an (E,E)-piperic acid and a coenzyme A. It is a conjugate acid of an (E,E)-piperonyl-CoA(4-)." +72304,Isoflavone is a simplest member of the class of isoflavones that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group. +53477853,"Alpha-D-Manp-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-beta-D-glucosamine." +5281527,"Phaseic acid is an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It has a role as a metabolite. It is a conjugate acid of a phaseic acid anion." +12876352,"Adenosine-5'-phosphate-2',3'-cyclic phosphate is a 2',3'-cyclic purine nucleotide that is AMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, an adenosine bisphosphate and an adenyl ribonucleotide. It derives from an adenosine 5'-monophosphate." +8221,"Octadecan-1-ol is a long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol, a fatty alcohol 18:0 and a primary alcohol. It derives from a hydride of an octadecane." +90659830,Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(15Z)-tetracosenoyl]sphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid. +24778947,"1-[(9Z)-octadecenoyl]-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z)-eicosatrienoyl respectively. It derives from an oleic acid and a (5Z,8Z,11Z)-icosatrienoic acid." +92136150,"1-oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are oleoyl and 6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe. It is a 3-sn-phosphatidyl-L-serine and a benzoxadiazole. It derives from an oleic acid." +57339245,Ergosteryl palmitate is a ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has a role as a metabolite. +77845,2-octylfuran is a member of the class of furans that is furan substituted by an octyl group at position 2. It has a role as a metabolite. It derives from a hydride of a furan. +564,"6-aminohexanoic acid is an epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator. It has a role as an antifibrinolytic drug, a hematologic agent and a metabolite. It is an epsilon-amino acid and an omega-amino fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid zwitterion." +448130,N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate. +53359707,"Rel-(-)-(7S,7'R,8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,7'-epoxylignan is a lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and a member of oxolanes." +91857240,Alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-beta-D-Galp is a galactotriose that is beta-D-galatopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-D-galactopyranosyl residues. +1493,"2,4-dinitrophenol is a dinitrophenol having the nitro groups at the 2- and 4-positions. It has a role as an oxidative phosphorylation inhibitor, a bacterial xenobiotic metabolite, an antiseptic drug and an allergen. It is a conjugate acid of a 2,4-dinitrophenol(1-)." +11744055,"Yadanziolide B is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 6, 11, 12, 14, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a quassinoid, a delta-lactone, an enone, an organic heteropentacyclic compound, a heptol and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane." +442027,"Ferruginol is an abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. It has a role as an antineoplastic agent, an antibacterial agent, a protective agent and a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound and a meroterpenoid." +92313,"(-)-gamma-cadinene is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer). It has a role as a metabolite. It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (+)-gamma-cadinene." +11451146,3-oleoyl-sn-glycerol is a 3-acyl-sn-glycerol in which the acyl group is (9Z)-octadec-9-enoyl. It is a 3-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid. +537793,4-propoxy-2-butanone is a ketone that is 4-hydroxy-2-butanone in which the hydroxy hydrogen has been replaced by a propyl group. It is a ketone and an ether. +42607304,"Eoxin D4 is a leukotriene that is the 14R-(S-cysteinylglycyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid." +119058151,"(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is (5aS)-5,5a-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate." +23689317,Sodium 2-iodohippurate is an organic sodium salt resulting from the formal reaction of equimolar amounts of 2-iodohippuric acid and sodium. It has been used as a contrast agent in urography. Isotopologues labelled with radioactive iodine were formerly used for determination of effective renal plasma flow. It has also been used labelled with radioactive iodine (iodine-125 or iodine-131) in tests of renal function and in renal imaging. It has a role as a radioopaque medium. It contains a 2-iodohippurate. +440775,Uroporphyrinogen I is a uroporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a uroporphyrinogen I(8-). +79025,"Amylose is a glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units. It has a role as a plant metabolite, an Escherichia coli metabolite and a mouse metabolite." +87590128,"N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a dodecanoic acid. It is a conjugate acid of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)." +70698380,"Mersacidin is a type-B lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is a type B lantibiotic and a macrocycle. It is a tautomer of a mersacidin zwitterion." +25244942,UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine. +132274110,(+)-phytocassane B is a phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2alpha position. It is a triol and a phytocassane. +25244888,O-acetyl-L-homoserine zwitterion is zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of an O-acetyl-L-homoserine. +21120291,3-carboxy-4-methyl-5-propyl-2-furanpropanoate is a dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. +46931081,Morphiniumone(1+) is the conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a morphinone. +20051,3-methylsuccinic anhydride is a tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. It derives from a succinic anhydride. +54740349,"Cannabigerolate is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabigerolic acid." +77213,"5-carboxycytosine is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a carboxy group. It has a role as a metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic carboxylic acid. It derives from a cytosine." +440114,"5beta-androstane-3,17-dione is an androstane-3,17-dione with a 5beta-configuration. It has a role as a mouse metabolite. It is a 3-oxo-5beta-steroid and an androstane-3,17-dione." +5538,"Retinoic acid is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate." +129626767,"1-octadecanoyl-2-pentanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. It derives from an octadecanoic acid and a valeric acid." +70697880,"6-[1'-oxo-3'(R)-methoxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone." +5460779,D-valinium is the D-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a D-valine. It is an enantiomer of a L-valinium. +15938962,Adenosine thiamine triphosphate is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-). +5280876,"12-dehydro-leukotriene B4 is a long-chain fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is an oxo fatty acid, a long-chain fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid and a leukotriene B4. It is a conjugate acid of a 12-dehydro-leukotriene B4(1-)." +44146649,"5-chloromuconolactone is a 5-oxo-2-furylacetic acid that is muconolactone substituted at position 5 by a chloro group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo-2-furylacetic acid and a chlorocarboxylic acid. It derives from a 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a 5-chloromuconolactone(1-)." +46926324,UDP-beta-L-arabinofuranose(2-) is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose. It is a conjugate base of an UDP-beta-L-arabinofuranose. +159324,"Tipifarnib is a quinolone that is 1-methylquinolin-2-one which carries a 3-chlorophenyl and an amino(4-chlorophenyl)(1-methyl-imidazol-5-yl)methyl groups at the 4 and 6 positions, respectively (the R-isomer). It has a role as an antineoplastic agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and an apoptosis inducer. It is a quinolone, a member of monochlorobenzenes, a member of imidazoles and a primary amino compound." +46926151,"Tri-trans,poly-cis-undecaprenyl diphosphate is a tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tri-trans,poly-cis-undecaprenyl diphosphate(3-)." +43,2-hydroxyglutaric acid is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(1-) and a 2-hydroxyglutarate. +13908,Dibenzothiophene sulfone is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene. +91828272,"(2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4Z-geoisomer). It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a (4Z)-2-oxohept-4-enedioic acid." +91666415,"N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-)." +45266754,"(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) is tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA." +6100711,"Propineb is a polymeric complex of zinc with the propylene 1,2-bis(dithiocarbamate) anionic ligand. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt, a macromolecule and a zinc coordination entity. It contains a propylene 1,2-bis(dithiocarbamate)." +135476773,"7,8-dihydropteroate is a pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pteroate. It is a conjugate base of a 7,8-dihydropteroic acid." +9938266,"Taxine B is a diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has a role as a cardiotoxic agent. It is an enone, a carbotricyclic compound, an acetate ester, a secondary alcohol, a tertiary alcohol, a homoallylic alcohol, a diterpene alkaloid and a tertiary amino compound." +5281712,"Trans-astringin is a stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a piceatannol." +443162,(S)-(-)-alpha-terpineol is the (S)-enantiomer of alpha-terpineol. It has a role as a plant metabolite. It is an enantiomer of a (R)-(+)-alpha-terpineol. +644241,"Nilotinib is a member of (trifluoromethyl)benzenes, a member of pyrimidines, a member of pyridines, a member of imidazoles, a secondary amino compound and a secondary carboxamide. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an anticoronaviral agent." +5283013,"15-oxoEDE is an oxoeicosadienoic acid that consists of 11Z,13E-oxoeicosadienoic acid with the oxo substituent located at position 15. It has a role as a metabolite. It is an OxoEDE and an enone. It derives from a 15-HEDE. It is a conjugate acid of a 15-oxo-EDE(1-)." +10039,Carbonyl sulfide is a one-carbon compound in which the carbon atom is attached to an oxygen and a sulfur atom via double bonds. It is a one-carbon compound and an organosulfur compound. +5460261,4-hydroxymandelate is a 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid. It is a 2-hydroxy carboxylate and a member of phenols. It derives from a mandelate. It is a conjugate base of a 4-hydroxymandelic acid. +440850,4-acetamidobutanal is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a butanal. +24268,Sodium nitrate is the inorganic nitrate salt of sodium. It has a role as a fertilizer. It is an inorganic sodium salt and an inorganic nitrate salt. +86289687,Ascr#16 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (9R)-9-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (9R)-9-hydroxydecanoic acid. It is a conjugate acid of an ascr#16(1-). +10126593,"5-nonyloxytryptamine oxalate is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It contains a 5-nonyloxytryptaminium(1+)." +7224,2-methyl-1H-indole is a methylindole that is 1H-indole substituted by a methyl group at position 2. It derives from a hydride of a 1H-indole. +86289662,"Ascr#10 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-)." +71627227,"1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate." +91825659,"JM335 is a platinum coordination entity that consists of a central platinum atom bound to chloro (x2), hydroxy (x2), amino, and cyclohexylamino groups. It has a role as an apoptosis inducer and an antineoplastic agent." +24947,"Cadmium dichloride is a cadmium coordination entity in which cadmium(2+) and Cl(-) ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding." +132472349,"16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-) is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid." +5377796,"Pinselin is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a carboxylic ester and a polyphenol." +5284569,"Hydrocodone is a morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has a role as a mu-opioid receptor agonist, an opioid analgesic and an antitussive. It is an organic heteropentacyclic compound and a morphinane-like compound. It derives from a hydride of a morphinan." +3699362,"3,4-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 3 and 4. It derives from a benzoate. It is a conjugate base of a 3,4-dimethylbenzoic acid." +70697937,"Robinetinidol-(4alpha,8)-catechin is a ring assembly that consists of robinetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a (+)-catechin." +3357,"Fleroxacin is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid." +56610484,"17alpha-estradiol 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-)." +3247071,"Coelichelin is a tetrapeptide hydroxamate siderophore that is isolated from Streptomyces coelicolor. It has a role as a siderophore and a bacterial metabolite. It is a tetrapeptide, a hydroxamic acid and a member of formamides. It is a conjugate acid of a coelichelin(3-)." +5460989,"Gadoleate is a unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadoleic acid." +40488256,5-hydroxyectoine zwitterion is an iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 5-hydroxyectoine. +107758,"1D-myo-inositol 1,3,4,5-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-)." +5497154,"1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and a (15Z)-12-oxophyto-10,15-dienoic acid." +91851487,"Alpha-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-D-Glcp is a glucotriose that is alpha-D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp and an alpha-cellobiose." +80092,"N-(phosphonomethyl)iminodiacetic acid is a tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is a glycine derivative, an amino dicarboxylic acid, a member of phosphonic acids and a tertiary amino compound." +197202,"Aclacinomycin N is an anthracycline antibiotic that is aclacinomycin A in which the keto group on the trisaccharide fragment has been reduced in a stereospecific manner to the corresponding alcohol. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an aminoglycoside, an anthracycline, a polyketide, a member of phenols, a tertiary alcohol, a trisaccharide derivative, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N zwitterion." +10241693,"Alpha-(4-hydroxyphenyl)-N-tert-butylnitrone is a nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol. It has a role as a radical scavenger, an antineoplastic agent and a mammalian metabolite. It is a nitrone and a member of phenols." +11273,"Formestane is a 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. Formestane was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. Formestane is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, a hydroxy steroid and an enol. It derives from a hydride of an androstane." +10040121,"13-hydroxy-6Z,9Z,11E-octadecatrienoic acid is a hydroxyoctadecatrienoic acid that consists of 6Z,9Z,11E-octadecatrienoic acid having the hydroxy group located at position 13. It has a role as a metabolite." +44472635,"Vibegron is a pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)pyrrolidin-2-yl](phenyl)methanol. It is a beta3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a member of pyrrolidines, a member of benzenes, a secondary carboxamide, a pyrrolopyrimidine and a secondary amine." +21769546,"(-)-epicatechin-(4beta->8)-(+)-gallocatechin is a proanthocyanidin consisting of (-)-epicatechin and (+)-gallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin and a (+)-gallocatechin." +21680727,Benzylpenicilloate(2-) is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is a conjugate base of a benzylpenicilloic acid. +23683036,"Sodium orotate is an organic sodium salt comprising equal numbers of sodium and orotate ions. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It contains an orotate." +6475739,Met-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-methionine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-methionine and a 3-aminoalanine. +5282150,"Apigenin 7-O-neohesperidoside is an apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as a metabolite. It is a neohesperidoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin." +11512,"4-methylheptane is a branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has a role as a plant metabolite." +5283145,"15(S)-HETrE is a 15-HETrE consisting of (8Z,11Z,13E)-icosatrienoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite and a mouse metabolite." +73243,"2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid is a Good's buffer substance, pKa = 7.15 at 20 ℃. It is a BES and an amino sulfonic acid. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate." +76808,Phe-Leu is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-leucine. It has a role as a plant metabolite. +71627250,"(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA. It is a conjugate base of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA." +91972278,"Methoxymycolate type-1 (VI') is the conjugate base of methoxymycolic acid type-1 (VI'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain. It is an organic molecular entity and a mycolate." +86289081,UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-) is a trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine. +25203092,"(aminomethyl)phosphonate(1-) is an organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an (aminomethyl)phosphonic acid." +57455226,"10-heptadecenoate is a monounsaturated fatty acid anion that is the conjugate base of 10-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monounsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 10-heptadecenoic acid." +5759,"2,3,6-TBA is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. It has a role as a synthetic auxin, a herbicide and an agrochemical. It is a trichlorobenzene and a chlorobenzoic acid." +6035,5-bromo-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. It has a role as an antineoplastic agent and an antimetabolite. +40473193,Betamethasone phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is a conjugate base of a betamethasone phosphate. +70678767,"Furanocandin is a carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has a role as a metabolite and an antifungal agent. It is a member of resorcinols, a member of benzyl alcohols, a secondary alcohol, a carboxylic ester, a glycoside, a disaccharide derivative and a carbohydrate-containing antibiotic. It derives from an all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid and a (2E,4Z)-8-hydroxydeca-2,4-dienoic acid." +70680304,"Alpha-KDN-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +135398615,"DITP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dITP." +49791984,Bis-gamma-glutamylcystinate(2-) is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine. +49852381,"(2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration. It is an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion." +24892726,"Glucomannan is a heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain. It has a role as a nutraceutical." +56927935,"P-factor is a polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus. It is a polypeptide, a peptide hormone and a biomacromolecule." +52921626,(S)-3-hydroxyhexanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA. +105074,Pregnenolone sulfate is a steroid sulfate. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor and a human metabolite. It derives from a pregnenolone. It is a conjugate acid of a pregnenolone sulfate(1-). +46224610,L-canavanine zwitterion is l-Canavanine in zwitterionic form. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine. +15699109,"Coniferaldehyde beta-D-glucoside is a beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an enal and a monomethoxybenzene. It derives from a coniferyl aldehyde." +148197,"P(1),P(4)-bis(uridin-5'-yl) tetraphosphate is a pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. It has a role as a P2Y2 receptor agonist and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-tetraphosphate and a uridine 5'-phosphate." +43260,"Deglymidodrine is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is an aromatic ether, a secondary alcohol and a primary amino compound." +46878529,"Glyoxal-lysine dimer is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid." +10475633,"Arterolane is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine. It has a role as an antimalarial and an antiplasmodial drug. It is a member of adamantanes, a secondary carboxamide, a primary amino compound, a trioxolane and an oxaspiro compound. It is a conjugate base of an arterolane(1+)." +54515816,"3'-L-leucyl-AMP is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-leucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +126456519,13-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-hexadecenoyloxy]octadecanoate. +213021,"Acetamiprid is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a monochloropyridine, a nitrile and a carboxamidine. It derives from a 2-chloropyridine." +121232718,Beta-D-glucosyl-(1<->1')-N-tricosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid. +352864,Methioninehydroxamic acid is a hydroxamic acid that is the amide of methionine hydroxylated at the amidic nitrogen. It has a role as an EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor. It is a hydroxamic acid and a methionine derivative. It derives from a methionine. +23663407,"Loxoprofen sodium is an organic sodium salt having loxoprofen(1-) as the counterion. The parent acid, loxoprofen, is a prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen(1-)." +86308982,LY-310762(1+) is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762. +6354,"Oxirane is a saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has a role as a mouse metabolite, an allergen and a mutagen. It is a saturated organic heteromonocyclic parent, an oxacycle and a gas molecular entity." +101018697,"Wilfordinine A is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +114481,"2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid is a perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic acid in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxicity and health risk is still largely unknown. It is a monocarboxylic acid, a perfluorinated compound and an ether." +139036281,Steviolbioside(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolbioside. The major species at pH 7.3. It is a conjugate base of a steviolbioside. +5283210,"Trioxilin B3 is a trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a trioxilin B3(1-)." +137333830,Gp[2'-5']Ap[3'](3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is a conjugate base of a Gp[2'-5']Ap[3']. +25242995,"Lespeflorin G3 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, methoxy groups at positions 1 and 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans." +86583364,"1-octadecanoyl-2-(3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoyl)-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaenoyl respectively." +6452827,Cellobionic acid is a disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has a role as a metabolite. It is a disaccharide and a carbohydrate acid. It derives from a cellobiose. It is a conjugate acid of a cellobionate. +8154,Cetyltrimethylammonium chloride is the organic chloride salt of cetyltrimethylammonium. It has a role as a surfactant. It is a quaternary ammonium salt and an organic chloride salt. It contains a cetyltrimethylammonium ion. +45479373,"(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate. Major structure at pH 7.3 It is a conjugate base of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate." +7364,Formylthiophene is an aldehyde that is thiphene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde. +119058176,S-choloyl-4'-phosphopantetheine(2-) is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-choloyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-choloyl-4'-phosphopantetheine. +11471955,"Laurinterol is a sesquiterpenoid isolated from Laurencia intermedia and Aplysia kurodai and has been found to exhibit antibacterial activity, It has a role as a metabolite, an apoptosis inducer, an antibacterial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a sesquiterpenoid, a member of phenols and an organobromine compound." +143886,"1,5,5-trimethylcyclopentene is a cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It derives from a hydride of a cyclopentene." +12313212,"Neopinone is the beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum. It is a morphinane alkaloid and an organic heteropentacyclic compound. It is a conjugate base of a neopinone(1+). It derives from a hydride of a morphinan." +124062,"Rubiadin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has a role as an antibacterial agent, an antioxidant, a hepatoprotective agent and a plant metabolite." +70678739,(9Z)-myristoleoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of myristoleoyl-CoA; major species at pH 7.3. It derives from a myristoleic acid. It is a conjugate base of a (9Z)-myristoleoyl-CoA. +108500,"1,2-docosanediol is a glycol that is docosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a docosane." +137333833,3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a potential intermediate in vanillate synthesis. It derives from a vanilloylacetic acid. +25078060,"Apelin-13 is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-13(3+)." +160355,"Seliciclib is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug." +72551554,"(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA." +91854027,"Alpha-L-IdoA-(1->3)-D-Galp4S is an oligosaccharide sulfate consisting of alpha-L-pyranuronosyl and 2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an oligosaccharide sulfate, an amino disaccharide and a member of acetamides." +25200835,"3-(4-hydroxy-3,5-diiodophenyl)lactate is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxy-3,5-diiodophenyl)lactic acid." +25321064,"18(R)-HETE(1-) is a 18-HETE(1-) that is the conjugate base of 18(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 18(R)-HETE." +134160284,"6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy]hexane} is an oligosaccharide derivative consisting of two [2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy branched tetrasaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide." +7058138,(3-nitro-4-oxidophenyl)acetate is the dianion obtained by deprotonation of the phenol and carboxy functions of (4-hydroxy-3-nitrophenyl)acetic acid. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetate. +5289487,"(1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol is an organic cation obtained by protonation of the amino groups of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol." +135449516,GDP-beta-L-galactose(2-) is a GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate base of a GDP-beta-L-galactose. +145864723,Norrubrofusarin(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a norrubrofusarin. +384679,"(2S,3R)-dihydrodehydrodiconiferyl alcohol is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2R,3S)-dihydrodehydrodiconiferyl alcohol." +71581091,"CDP-2,3-bis-(O-phytanyl)-sn-glycerol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-(O-phytanyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol." +91972233,(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid. +11047747,"2,9-dideoxy-9-glutaramido-2,3-dehydo-N-acetylneuraminic acid is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides." +6933325,(2-hydroxyphenyl)acetate is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (2-hydroxyphenyl)acetic acid. +51351697,"3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes." +11144200,"(25R)-7alpha,26-dihydroxycholest-4-en-3-one is an oxysterol that is cholesterol which is substituted by an oxo group at position 3 and hydroxy groups at positions 7alpha and 26. It has R-configuration at position 25. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 3-oxo steroid, a 7alpha-hydroxy steroid and a cholestanoid." +54586934,"Cryptocaryol C is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones and a hexol." +86289364,7-O-methylluteone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylluteone. +56837665,Beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. +26066,"Glycinate is an alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a glycine." +25245374,"3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a heptaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate." +70678741,"(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-)." +91666437,"N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine." +3845,"Kynurenic acid is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate." +7961,"Bromobenzene is the simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30℃; b.p.760 156℃), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis. It has a role as a non-polar solvent, a hepatotoxic agent and a mouse metabolite. It is a member of bromobenzenes, a bromoarene and a volatile organic compound." +73416264,(R)-prasugrel hydrochloride is a hydrochloride obtained by reaction of (R)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel hydrochloride. +132282071,Oscr#19-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is a conjugate base of an oscr#19-CoA. +2375,"N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a member of (trifluoromethyl)benzenes, a monocarboxylic acid amide, a member of monofluorobenzenes, a nitrile, a sulfone and a tertiary alcohol." +439700,2-methylene-3-methylsuccinic acid is a dicarboxylic acid that is succinic acid substituted by a methylene group at position 2 and a methyl group at position 3. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-methylene-3-methylsuccinate(2-). +44224041,Icosaprenyl diphosphate is a polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. +135424353,"Dimethirimol is a member of the class of aminopyrimidines that is 2-dimethylaminopyrimidine carrying methyl, butyl and hydroxy substituents at posiitons 4, 5 and 6 respectively. A fungicide first marketed in 1970, and used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a tertiary amino compound, a hydroxypyrimidine and a pyrimidine fungicide." +16667346,"UDP-alpha-D-glucose(2-) is dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety. It is a nucleotide-sugar oxoanion, a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-glucose." +23651872,"Tensyuic acid A is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester." +9815219,2-(2-methoxyethoxy)propanoic acid is a monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether. +48041,"Encainide is 4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a member of piperidines and a member of benzamides." +129626679,"(5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid." +9560223,"N,N'-(p-xylylidene)bis(aminoguanidine) is a guanidine derivative comprised of two carbamimidamido (guanidino) groups, each linked via one of their amino nitrogens to the imino nitrogens of 1,4-phenylenedimethanimine." +47811,"Pergolide is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+)." +5284409,Levobunolol hydrochloride is a hydrochloride obtained by combining equimolar amounts of levobunolol and hydrochloric acid. A non-selective beta-adrenergic antagonist used for treatment of glaucoma. It has a role as a beta-adrenergic antagonist and an antiglaucoma drug. It contains a levobunolol(1+). +602,Alanine is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate base of an alaninium. It is a conjugate acid of an alaninate. It is a tautomer of an alanine zwitterion. +4114,"Methoxsalen is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It derives from a psoralen." +11830550,"Sativene is a sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It is a sesquiterpene and a bridged compound." +15012407,Citrate(4-) is a citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid. It is a conjugate base of a citrate(3-). +122164814,"Bisorcic(1-) is a monocarboxylic acid anion that is the conjugate base of bisorcic, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a bisorcic." +11559259,"(4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate." +948,"Dinitrogen oxide is a nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream. It has a role as an inhalation anaesthetic, a NMDA receptor antagonist, a bacterial metabolite, a general anaesthetic, a vasodilator agent, an analgesic, a member of greenhouse gas, a raising agent, a member of food packaging gas, a food propellant and a refrigerant. It is a nitrogen oxide and a gas molecular entity." +5318880,"Kuraridinol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 3 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of resorcinols and a monomethoxybenzene. It derives from a trans-chalcone." +135406950,2'-O-methylguanosine is guanosine with the hydrogen on the hydroxyl at position C-2' substituted with a methyl group. It has a role as a metabolite. +86289792,Oscr#32 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 18-hydroxyoctadecanoic acid. It is a conjugate acid of an oscr#32(1-). +16007393,"Ceftaroline fosamil acetate monohydrate is a hydrate that is the monohydrate form of ceftaroline fosamil acetate. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antimicrobial agent, an antibacterial drug and a prodrug. It contains a ceftaroline fosamil acetate." +121596215,"3''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol." +68544316,Alpha-D-Galp-(1->6)-beta-D-Galp is a disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta. +91848604,D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at the 3' position has been converted to the corresponding D-galactopyranosyl derivative. It is a trisaccharide and a partially-defined glycan. It derives from a lactose and a D-galactopyranose. +25203619,"Versiconal hemiacetal is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-hydroxyethyl group. An intermediate in the biosynthesis of aflatoxin. It is an anthrafuran, a lactol and a versiconal." +53356207,"(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol is a lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl substituent at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy substituent at position 2. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of phenols, a primary alcohol, a dimethoxybenzene, a secondary alcohol and a lignan." +12594,"Dehydroepiandrosterone sulfate is a steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor, a human metabolite and a mouse metabolite. It is a steroid sulfate and a 17-oxo steroid. It derives from a dehydroepiandrosterone. It is a conjugate acid of a dehydroepiandrosterone sulfate(1-)." +440769,"Gamma-amino-gamma-cyanobutanoic acid is a gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. It is a gamma-amino acid, a monocarboxylic acid and an aliphatic nitrile. It derives from a butyric acid." +2247,"Astemizole is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines." +10062076,"1-deoxysphinga-6Z,9Z,12Z,15Z-tetraenine is a sphingoid that is 1-deoxysphinganine having cis-double bonds at positions 6, 9, 12, and 15. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a 1-deoxysphinganine." +440271,N-acetyl-beta-D-galactosamine 6-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-). +90657995,"2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one is a pentahydroxyflavanone carrying the hydroxy groups at positions 2,3', 4', 5 and 7. It is a pentahydroxyflavanone and a member of 2-hydroxyflavanones." +5460895,"Leucinate is an alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a branched-chain amino-acid anion. It is a conjugate base of a leucine." +11113726,"Tanariflavanone B is a trihydroxyflavanone that consists of (2S)-2,3-dihydro-2'H,4H-2,5'-bichromen-4-one skeleton substituted by hydroxy groups at positions 5, 7 and 8', a methyl group at position 2', a prenyl group at position 6 and a 4-methylpent-3-enyl group at position 2'. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones." +46173201,"2-carboxyhexacosanoyl-CoA(5-) is the pentaanion of 2-carboxyhexacosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxyhexacosanoyl-CoA." +25202257,"DTDP-4-amino-4,6-dideoxy-alpha-D-glucose(1-) is a dTDP-4-amino-4,6-dideoxy-D-glucose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-glucose." +71728378,"1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 38:5 that is the conjugate base of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 38:5(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine." +53262290,Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0) is a inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol and a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-). +25096978,"Flavaspidic acid PB is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite, a radical scavenger and an antibacterial agent. It is a beta-hydroxy ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol." +193403,"8-amino-8-demethylriboflavin is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. It is a benzopteridine, an aromatic amine, a tetrol and a primary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin(1-)." +23696733,Sirius scarlet GG is an organic sodium salt that is the monosodium salt of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. Occasionally used for the selective staining of amyloid. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate. +439773,3-dehydrocarnitinium is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It derives from a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine. +86209273,"6-hydroxymethyladenine is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a hemiaminal. It derives from an adenine." +69414,Octanamide is a fatty amide resulting from the formal condensation of octanoic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an octanoic acid. +24404,"Phosphane is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has a role as a pesticide and a carcinogenic agent. It is a member of phosphanes, a phosphine and a mononuclear parent hydride. It is a conjugate base of a phosphonium. It is a conjugate acid of a phosphanide." +101030,Pyrrole-3-carboxylic acid is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. +45480622,"F420-0(2-) is the dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate, a rhamnonate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate base of a F420-0." +25245608,Coenzyme B(3-) is trianion of coenzyme B. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a coenzyme B. +91851256,"Beta-L-Galp-(1->6)-D-GalpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-D-galactosamine." +4855,"Piromidic acid is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a quinolone antibiotic, a member of pyrrolidines, a tertiary amino compound, a monocarboxylic acid and a pyridopyrimidine." +44611539,Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc is an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. Commonly known as Lewis x trisaccharide or Le(x). It has a role as an epitope. +8948,"Methylarsonic acid is a member of arsonic acids, a one-carbon compound and an organoarsonic acid. It is a conjugate acid of a methylarsonate(1-)." +9984208,"Terpendole J is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heteroheptacyclic compound, an epoxide, an organonitrogen heterocyclic compound, a secondary amino compound, a secondary alcohol and a tertiary alcohol." +3822,"Ketanserin is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone." +5281239,"Fucoxanthin is an epoxycarotenol that is found in brown seaweed and which exhibits anti-cancer, anti-diabetic, anti-oxidative and neuroprotective properties. It has a role as an algal metabolite, a CFTR potentiator, a food antioxidant, a neuroprotective agent, a hypoglycemic agent, an apoptosis inhibitor, a hepatoprotective agent, a marine metabolite and a plant metabolite. It is an epoxycarotenol, an acetate ester, a secondary alcohol, a tertiary alcohol and a member of allenes." +5388936,"Virginiamycin S1 is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has a role as an antibacterial drug and a bacterial metabolite. It is a cyclodepsipeptide and a macrolide antibiotic." +3810822,N-tetradecanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetradecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetradecanoyltaurine. +11097293,D-glucopyranose 6-sulfate is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-sulfate(1-). +46878458,2-methyl-3-oxosuccinate(2-) is dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid. It is a conjugate base of a 2-methyl-3-oxosuccinic acid. +86289680,"1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate)." +68706,"Lonazolac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antineoplastic agent. It is a monocarboxylic acid, a member of pyrazoles and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a lonazolac(1-)." +49791978,"Homocysteine zwitterion is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a tautomer of a homocysteine." +56677382,"Chaetoviridin D is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has a role as a Chaetomium metabolite. It is an enone, a lactol, a delta-lactone, an organochlorine compound and an organic heterotetracyclic compound." +86289877,Glas#16 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#16 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#16. +25670,"Terbufos is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide." +12029799,4H-pyrazole is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole. +71581016,Erucoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an erucoyl-CoA. +94060,"Lavandulol is a monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has a role as a fragrance, a pheromone and a plant metabolite. It is a monoterpenoid and a primary alcohol." +10726,"Tropic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It derives from a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate." +3082004,"Heptadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptadecanoic acid, It has a role as a metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a heptadecanoic acid. It is a conjugate acid of a heptadecanoyl-CoA(4-)." +46942369,"2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate is 1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It is a conjugate acid of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-)." +132282541,Delta(12)-prostaglandin J3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of Delta(12)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(12)-prostaglandin J3. +21224,Acid green 5(1+) is the iminium ion derived from acid green 5 (the disodium salt). It is a conjugate acid of an acid green 5(2-). +126843452,"Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpAO[CH2]5NH2 is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl, beta-D-glucuronosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative." +46173986,Feruloylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of feruloylacetic acid. It is a conjugate acid of a feruloylacetyl-CoA(4-) and a trans-feruloylacetyl-CoA(4-). +54726365,5-nitrosalicylate is a monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid. It is a salicylate and a monohydroxybenzoate. It is a conjugate base of a 5-nitrosalicylic acid. +4606105,Congo corinth(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Congo corinth (acid form). It is a conjugate base of a Congo corinth (acid form). +139036273,"(15S)-hydroperoxy-(11Z,13E)-icosadienoate is a hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is a conjugate base of a (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid." +53262294,D-tryptophan polyoxin C is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond. +9009,Triethyl borate is a member of the class of borate esters obtained by the formal condensation of three equivalents of ethanol with boric acid. It derives from an ethanol. +5281223,"Antheraxanthin is an epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. It has a role as a biological pigment, a plant metabolite and a marine metabolite." +86289722,"(2E,17R)-17-hydroxyoctadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-octadec-2-enoic acid in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-octadec-2-enoic acid." +91825649,"2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid is a dihydroxy monocarboxylic acid that is 2,4-dihydroxy-2,4-hexadienoic acid bearing additional methyl and oxo substituents at positions 5 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a dihydroxy monocarboxylic acid and a muconic semialdehyde. It is a conjugate acid of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate." +45266511,Glycan G10595 is a dolichyl diphosphooligosaccharide compound consisting of a branched octasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite. +68310,"N-acetyl-L-tyrosine is an N-acetyltyrosine in which the chiral centre has L configuration. It has a role as an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor, a biomarker and a human urinary metabolite. It is a N-acyl-L-tyrosine and a N-acetyltyrosine. It is a conjugate acid of a N-acetyl-L-tyrosinate." +11486133,"Orysastrobin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino){2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}acetic acid with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, Pyricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent." +3034809,"Androstane-3,17-dione is an androstanoid that is androstane substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 3-oxo steroid, a 17-oxo steroid and an androstanoid." +71296211,3''-deamino-3''-hydroxykanamycin C(3+) is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin C. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin C. +4216,"ML-7 is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane." +4993182,Metoclopramide(1+) is an ammonium ion obtained by protonation of the tertiary amino group of metoclopramide. It is a conjugate base of a metoclopramide(2+). It is a conjugate acid of a metoclopramide. +102054440,Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol. +9547273,Calcitroic acid is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of a calcitroate. +52923806,"1-octadecyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-40:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid." +59558935,"2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide is a member of the class of 1,3-benzoxazoles that is 6-chloro-1,3-benzoxazol-2-ol in which the hydrogen of the hydroxy group at position 2 is substituted by a 4-({1-[(2-fluorophenyl)(methyl)amino]-1-oxopropan-2-yl}oxy)phenyl group. It is a member of 1,3-benzoxazoles, an organochlorine compound, an aromatic ether, a member of monofluorobenzenes and a tertiary carboxamide." +92136168,"Alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide." +9548580,3-(4-hydroxyphenyl)lactate is a 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a 2-hydroxy carboxylate. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxyphenyl)lactic acid. +47471,"Butoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is an organic nitrate salt, an aryl sulfide, a member of imidazoles, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+)." +56927995,"7beta-hydroxytaxusin is a taxane diterpenoid that is taxusin in which the hydrogen at the 7beta position is replaced by a hydroxy group. It has a role as a metabolite. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester and a secondary alcohol." +500,"4-guanidinobutanoic acid is the 4-guanidino derivative of butanoic acid. It has a role as a fungal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-guanidinobutanoate. It is a tautomer of a 4-guanidinobutanoic acid zwitterion." +7009567,Gamma-Glu-Met is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a human metabolite. It derives from a L-glutamic acid and a L-methionine. It is a conjugate acid of a gamma-Glu-Met(1-). +45480556,Alpha-D-Kdo-(2->4)-alpha-D-Ko is a disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides. +86289652,Heptanoyl-CoA(4-) is a saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a heptanoyl-CoA. +10214376,Oxygen-16 atom is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen. +46173491,Farnesyl triphosphate(4-) is the organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate. It is a conjugate base of a farnesyl triphosphate(3-). +46931119,"4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate, arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate." +50909813,Beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe is a branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position. It has a role as an epitope. +44140636,"2-O-decyl-1,3-di-O-stearoylglycerol is an alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position. It derives from a glycerol." +46173716,Inulobiose is a glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage. It has a role as an algal metabolite. +5460894,"Leucinium is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of a leucine." +91820082,"CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-) is a nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid." +10789345,"5alpha,8alpha-epidioxysterol is a 3beta-sterol that consists of 24-methylcholest-6-en-3beta-ol with a peroxy group between positions 5 and 8 and a methylene group between positions 22 and 23. An antineoplastic agent isolated from Sinularia sp. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a member of cyclopropanes and a 3beta-sterol." +110328,24-methylpentacosan-1-ol is a very long-chain primary fatty alcohol that is pentacosan-1-ol substituted by a methyl group at position 24. It derives from a pentacosan-1-ol. It derives from a hydride of a pentacosane. +5283011,"9-oxo-10E,12E-ODE is an oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone." +5460950,"Phenylalaninate is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a phenylalanine." +5315233,"(+)-trans-epsilon-viniferin is a stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (-)-trans-epsilon-viniferin." +104994,"1H-imidazo[2,1-i]purine is an imidazo[2,1-i]purine. It has a role as a mutagen. It derives from an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine." +86289332,1-arachidonyl-2-palmityl-sn-glycero-3-phosphocholine is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified respectively as arachidonoyl and palmityl. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and an arachidonic acid. +5318644,"Isorhamnetin 3-O-beta-D-galactopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-galactosyl residue. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone and a trihydroxyflavone. It derives from an isorhamnetin and a beta-D-galactose." +53297388,"12-deoxynogalonic acid is a member of the class of anthraquinones that is 10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid bearing two additional hydroxy substituents at positions 4 and 5. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is a member of anthracenes, an oxo monocarboxylic acid, a polyketide, a polyphenol, an aromatic ketone and a cyclic ketone. It derives from an anthrone. It is a conjugate acid of a 12-deoxynogalonate(1-)." +86583369,"Cleistanthin E is a member of the class of cleistanthins that is cleistanthin C in which the hydroxy group at position 4 of the 2,3-di-O-methyl-beta-D-xylopyranosyl moiety has been converted to the corresponding 2,3,5-tri-O-methyl-D-xylofuranoside. It is a member of cleistanthins and a trisaccharide derivative. It derives from a cleistanthin C." +73427363,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue. It has a role as an antigen and an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide." +1088,"Sarcosine is a N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has a role as a glycine transporter 1 inhibitor, a glycine receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-alkylglycine, a N-methyl-amino acid and a member of N-methylglycines. It is a conjugate base of a sarcosinium. It is a conjugate acid of a sarcosinate. It is a tautomer of a sarcosine zwitterion." +440595,(R)-N-methylcoclaurine is the (R)-enantiomer of N-methylcoclaurine. It is a conjugate base of a (R)-N-methylcoclaurinium. It is an enantiomer of a (S)-N-methylcoclaurine. +11984615,"Nitryl chloride is a nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has a role as an oxidising agent, an apoptosis inducer and a reagent. It is a nitro compound and a chlorine molecular entity." +71728395,"(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 10 of (8E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group (the 10S stereoisomer). It is a lipid hydroperoxide and a monocarboxylic acid. It is a conjugate acid of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate." +123606,"Almotriptan is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a sulfonamide and a tertiary amine." +16259,"3-phenylpropylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group. It is a phenylalkylamine, a member of benzenes and a primary amino compound. It is a conjugate base of a 3-phenylpropylaminium." +23953,"Silane is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is a member of silanes and a mononuclear parent hydride." +71297421,Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino octasaccharide and a glucosamine oligosaccharide. +121232719,Beta-D-glucosyl-(1<->1')-N-henicosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-henicosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid. +25200804,"CDP-3,6-dideoxy-alpha-D-glucose(2-) is a CDP-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-glucose." +150929,"3,4-dihydroxybutyric acid is a omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively. It has a role as a human metabolite. It derives from a butyric acid." +25178185,"Dorsilurin K is an extended flavonoid that is flavonol with an additional hydroxy group at position 3', two 2,2-dimethyldihydropyrano rings fused to ring A across positions 5, 6 and 7, 8 respectively and a prenyl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an extended flavonoid, a member of flavonols and an organic heterotetracyclic compound." +6437877,"Cefditoren pivoxil is the pivaloyloxymethyl ester prodrug of cefditoren. It has a role as a prodrug and an antibacterial drug. It is a pivaloyloxymethyl ester, a member of 1,3-thiazoles, an oxime O-ether and a member of cephams. It derives from a cefditoren." +70680322,3-hydroxy-3-phenylpropionyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-3-phenylpropionyl-CoA. +6942392,N-methylanthranilate is an aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid. It is an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a N-methylanthranilic acid. +135398613,2'-deoxyinosine 5'-phosphate(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyinosine-5'-monophosphate. +449242,"N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl)glycine is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is an organic phosphonate, a C-nitro compound and a N-acylglycine." +122164813,"Trans-3-hydroxycotinine beta-D-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a trans-3-hydroxycotinine beta-D-glucuronide." +50900599,"(-)-(4S,5S,10R)-10,12,18-trihydroxy-7-oxo-20-norabieta-8,11,13-triene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols." +45480561,"Beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate is a fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate." +72193685,"Sapienate is a long-chain unsaturated fatty acid anion that is the conjugate base of sapienic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion, a straight-chain fatty acid anion and a hexadecenoate. It is a conjugate base of a sapienic acid." +6427052,Glu-Gly is a dipeptide composed of L-glutamic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It is a dipeptide and a L-glutamic acid. It derives from a glycine. +70678723,Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is an amino trisaccharide that consists of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate. +6918110,"Yunaconitine is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane." +91856535,Beta-D-Galp-(1->3)-beta-D-GlcpN is an amino disaccharide that is that is the 3-O-beta-D-galactopyranoside of 2-amino-2-deoxy-beta-D-galactopyranose. It is a beta-D-galactoside and an amino disaccharide. +10787968,N-palmitoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of hexadecanoic acid with the primary amino group of serotonin. It derives from a hexadecanoic acid. +57339213,C20 phytosphingosine 1-phosphate(1-) is an anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3. It derives from a C20 phytosphingosine(1+). It is a conjugate acid of a C20 phytosphingosine 1-phosphate. +52921638,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively." +2762682,"Tetramethylrhodamine ethyl ester perchlorate is an organic perchlorate salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has a role as a fluorochrome and a reagent. It is a xanthene dye and an organic perchlorate salt. It contains a tetramethylrhodamine ethyl ester(1+)." +52928817,"1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-)." +91666330,"(+)-(12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-lathyra-6(17),12-diene-3,5-diol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid." +91846553,Alpha-D-Glcp-(1->3)-alpha-D-GalpNAc is an amino disaccharide consisting of alpha-D-glucopyranose and 2-acetamido-2-deoxyalpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and an alpha-D-glucose. +70678922,"[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of the heptasaccharide [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)." +137553773,N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. +4904,"Pridinol is a piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has a role as a muscle relaxant and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines." +44140564,1-hydroxy-1-oxo-3-methyl-3-butylbenziodoxazole is a benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position. +16197,2-(4-chlorophenyl)-3-methylbutyric acid is a monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an isovaleric acid. +92829,Gly-Tyr is a dipeptide composed of glycine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-tyrosine. +10366136,"Crenolanib is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, an aromatic ether, a member of quinolines, a member of oxetanes, an aminopiperidine and a tertiary amino compound." +25244290,"(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate is a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid." +18541395,2-nitro-1-(2-trifluoromethoxyphenyl)ethanone is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group. It is a C-nitro compound and an organofluorine compound. +91846357,Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)-beta-D-Glcp is a glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by (1->4) and (1->6) glycosidic linkages. +133082019,"Clarinoside is a naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has a role as an anti-inflammatory agent and a plant metabolite. It is a naphthopyran and a beta-D-glucoside." +95827,"Chloridazone-desphenyl is a heteroaryl hydroxy compound that is pyridazin-3-ol substituted by an amino group at position 5 and a chloro group at position 4. It is a metabolite of the herbicide chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of pyridazines, an organochlorine compound, a heteroaryl hydroxy compound and a primary arylamine." +11289,"Chlorotrianisene is a chloroalkene. It has a role as an estrogen receptor modulator, an antineoplastic agent and a xenoestrogen. It derives from a hydride of a stilbene." +118987331,(S)-SKF 38393 hydrobromide is a hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393 hydrobromide. +91666426,"N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl). It is a N-acylphosphatidylethanolamine and a N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a conjugate acid of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-)." +5461010,"Petroselinate is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselinic acid. The major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and an octadecenoate. It is a conjugate base of a petroselinic acid." +108,3-pyridylacetic acid is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a member of pyridines and a monocarboxylic acid. +16133838,"Omega-conotoxin GVIA is a heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Ser-Hyp-Gly-Ser-Ser-Cys-Ser-Hyp-Thr-Ser-Tyr-Asn-Cys-Cys-Arg-Ser-Cys-Asn-Hyp-Tyr-Thr-Lys-Arg-Cys-Tyr-NH2 with three disulfide bridges between cysteine residues 1-16, 8-19 and 15-26. Isolated from the venom of the fish-hunting snail Conus geographus. It has a role as a venom, a neurotoxin, a calcium channel blocker and a marine metabolite. It is a polypeptide, a heterodetic cyclic peptide, an organic disulfide and a peptidyl amide." +3446,"Gabapentin is a gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome. It has a role as an anticonvulsant, a calcium channel blocker, an environmental contaminant and a xenobiotic. It derives from a gamma-aminobutyric acid." +135563697,1-O-hexadecyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-hydroxybutyl respectively. It derives from a 5-hydroxypentanoic acid and a hexadecan-1-ol. +90659900,"Dapdiamide E zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide E." +24794348,Pyridoxine 5'-phosphate(2-) is dianion of pyridoxine 5'-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pyridoxine 5'-phosphate. +86583344,"(5Z,9E,12S,14Z)-8,11,12,20-tetrahydroxyicosa-5,9,14-trienoic acid is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has a role as a human metabolite. It is a long-chain fatty acid, a straight-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid." +56683003,"Ajugatakasin B is a diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide." +6108,4-nitrobenzoic acid is a nitrobenzoic acid having the nitro group at the 4-position. It derives from a benzoic acid. It is a conjugate acid of a 4-nitrobenzoate. +24796788,(7-methyloctyl)sulfamate is an organic sulfamate oxoanion that is the conjugate base of (7-methyloctyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (7-methyloctyl)sulfamic acid. +9831416,"Ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +16211218,Cadmium sulfate hydrate is a hydrate composed of cadmium sulfate and water in a 3:8 ratio. It is a hydrate and a cadmium salt. It contains a cadmium sulfate. +46173737,Beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-). +11344809,"3-hydroxy-alpha-ionone is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. It is an enone, a methyl ketone, a secondary alcohol and an apo carotenoid monoterpenoid. It derives from an alpha-ionone." +5312409,"Cis,cis-tetradeca-5,8-dienoic acid is a straight-chain, diunsaturated, 14-carbon long-chain fatty acid with cis-double bonds at positions C-5 and C-8. It is a long-chain fatty acid and a polyunsaturated fatty acid." +5280403,"Quercetin 3,4'-bissulfate is a quercetin bissulfate having the sulfo groups at the 3- and 4'-positions. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin-7-olate 3,4'-bissulfate(3-)." +5298,Streptonigrin is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has a role as an antimicrobial agent and an antineoplastic agent. It is a quinolone and a member of pyridines. +135503196,Acid red 4 is an organic sodium salt having 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate as the counterion. It has a role as a dye and an environmental contaminant. It contains a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate. +38687,"2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid is an aromatic ether that is 2-(4-hydroxyphenoxy)propanoic acid in which the hydrogen of the hydroxy group at position 4 has been substituted by a 2,4-dichlorophenyl group. It is an aromatic ether, a dichlorobenzene, a monocarboxylic acid and a diether." +3090,"Dimetridazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to suspicions of it being carcinogenic. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a C-nitro compound and a member of imidazoles." +547559,"Promazine sulfoxide is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine." +152441,"4-phospho-L-aspartic acid is the 4-phospho derivative of L-aspartic acid. It has a role as an Escherichia coli metabolite. It is an aminoacyl phosphate, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-phosphonato-L-aspartic acid(2-) and a 4-phospho-L-aspartate." +129011066,1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-) is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine. +56927846,"Reactive Blue 5 quinol form is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a member of anthracenes, a diamino-1,3,5-triazine, a chloro-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a Reactive Blue 5 quinol form(3-)." +90659801,Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid. +1388,"1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine." +6450015,O-linoleyl-L-carnitine is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has a role as a human metabolite and a human urinary metabolite. It derives from a linoleic acid. +70680328,"3-hydroxyisopentadecanoyl-CoA(4-) is an 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisopentadecanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisopentadecanoyl-CoA." +57465470,"(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid is a monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13. It is a hydroxy fatty acid, an oxo fatty acid, a diketone, a hydroxy monounsaturated fatty acid and a secondary alpha-hydroxy ketone." +6857566,L-altraric acid is altraric acid of L-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a L-altrarate(1-). It is an enantiomer of a D-altraric acid. +91853210,"Alpha-D-Manp6P-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp is an oligosaccharide phosphate consisting of four alpha(1->3)-linked D-mannose residues, with the residue at the non-reducing end carrying a phosphate group at position 6, and with that at the reducing end being alpha(1->2)-linked to a further D-mannose residue; prepared from the phosphomannan fraction of Hansenula holstii. It has a role as an epitope." +51351784,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +448487,Oxidized Oplophorus luciferin is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin. +129011089,"4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)." +5503,"Tolazamide is an N-sulfonylurea that is 1-tosylurea in which a hydrogen attached to the nitrogen at position 3 is replaced by an azepan-1-yl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and a potassium channel blocker." +8138,Methyl undecenate is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid. +102512473,Thymidine dimer is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue. +86290180,"Sphinga-4E,14Z-dienine(1+) is a cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of a sphinga-4E,14Z-dienine." +2564,"Carbinoxamine is an organochlorine compound that is 2-(4-chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy group. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It is a member of pyridines, a tertiary amino compound and a member of monochlorobenzenes." +4068942,"N-dodecanoylglycinate is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-dodecanoylglycine." +5460355,(S)-2-hydroxyglutarate(2-) is a 2-hydroxyglutarate(2-) that has (2S)-configuration. It is a conjugate base of a (S)-2-hydroxyglutaric acid. It is an enantiomer of a (R)-2-hydroxyglutarate(2-). +3885,"Beta-lapachone is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of orthoquinones." +16722152,"Linkable sunitinib analogue is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrroles, a monocarboxylic acid amide, an organofluorine compound and a member of oxindoles. It derives from a sunitinib." +12795888,"Procyanidin B1 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1." +50986193,2-methoxy-3-methyl-6-all-trans-nonaprenylhydroquinone is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones. +74138,1-docosene is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite. +131708349,"2-hydroxy-3-methylnonanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylnonanoyl-CoA(4-)." +55473,"Loxtidine is a triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has a role as a H2-receptor antagonist. It is a member of triazoles, a member of piperidines, an aromatic ether and a primary alcohol." +145946121,"6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil." +11772967,"Tryptophan N-glucoside is a L-tryptophan derivative that is L-tryptophan in which the hydrogen attached to the indole nitrogen replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a N-glycosyl compound, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It derives from a beta-D-glucose." +129626737,2-hydroxytetradecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. It derives from a myristoyl-CoA(4-). It is a conjugate base of a 2-hydroxytetradecanoyl-CoA. +70679199,N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine. +16216990,3-fucosyllactose is a trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has a role as a human metabolite. It derives from a lactose. +12573513,"Dimethylvinphos is an organophosphate insecticide, a dialkyl phosphate and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical." +11635,Octadecane is a straight-chain alkane carrying 18 carbon atoms. It has a role as a bacterial metabolite and a plant metabolite. +15390131,"5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine is a member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group. It is an aminopyrimidine, an organochlorine compound, an organofluorine compound, an aromatic ether and a secondary amino compound." +25244744,CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) is a CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate base of a CDP-4-dehydro-6-deoxy-alpha-D-glucose. +18462,Camphorsulfonic acid is a sulfonic acid containing the camphorsulfonate anion. It derives from a camphor. It is a conjugate acid of a camphorsulfonate anion. +443653,Malvidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside. +11528367,2-deoxy-D-ribonic acid is a pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has a role as a human metabolite. It derives from a D-ribonic acid. It is a conjugate acid of a 2-deoxy-D-ribonate. +14325178,Omega-hydroxynonacosanoic acid is a omega-hydroxy fatty acid that is nonacosanoic acid substituted by a hydroxy group at position 29. It derives from a nonacosanoic acid. +24755536,"7(1)-hydroxychlorophyllide a is a chlorophyllide, a dicarboxylic acid monoester and a methyl ester. It derives from a chlorophyllide a. It is a conjugate acid of a 7(1)-hydroxychlorophyllide a(1-)." +43234,"Propiconazole is the cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a diastereoisomeric mixture on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of triazoles, a cyclic ketal, a dichlorobenzene, a conazole fungicide and a triazole fungicide." +22298938,4beta-methylzymosterol-4alpha-carboxylic acid is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate. +12302757,"24-hydroxycholesterol is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. It is a 24-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol." +86289499,1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine. +7364357,"9-cis-retinoate is a retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antineoplastic agent, a keratolytic drug, a retinoid X receptor agonist and a metabolite. It is a conjugate base of a 9-cis-retinoic acid." +51351750,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol). +161355,"(S)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside, a nitrile, a cyanogenic glycoside and a monosaccharide derivative. It derives from a (S)-prunasin." +90659824,Beta-D-galactosyl-N-(hexacosanoyl)sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid. +86289577,(R)-11-hydroxylaurate(1-) is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is a conjugate base of an (11R)-11-hydroxylauric acid. +86289068,Ferbam is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid. +7010718,Lys-Thr is a dipeptide formed from L-lysine and L-threonine residues. It has a role as a metabolite. It derives from a L-lysine and a L-threonine. +3080590,"2-oxindole-3-acetic acid is a member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a member of oxindoles. It is a tautomer of a 2-hydroxy-(indol-3-yl)acetic acid." +3862646,Amidotrizoic acid anion is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid. +134160267,3-butenyldesulfoglucosinolate is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. +4210951,"SB 415286 is a member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antioxidant, a neuroprotective agent and an apoptosis inducer. It is a member of maleimides, a member of nitrobenzenes, a member of phenols, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound." +86127308,"1-(2,3-dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone." +24779131,"1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and hexadecanoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +7808,"4-bromophenol is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite." +71312953,"N-acetyl-9-O-acetyl-2-O-methyl-alpha-neuraminic acid is a member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. It is a member of N-acetylneuraminic acids, a cyclic acetal and an acetate ester. It derives from a N-acetyl-9-O-acetyl-alpha-neuraminic acid." +2790,"Clobenpropit is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H3-receptor antagonist and a H4-receptor agonist. It is a member of imidazoles, an imidothiocarbamic ester and an organochlorine compound. It is a conjugate base of a clobenpropit(2+)." +86290070,"1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)." +16158208,"Linaclotide is a fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment of irritable bowel syndrome accompanied by constipation. It has a role as a guanylate cyclase 2C agonist." +54677470,"Meloxicam is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a member of 1,3-thiazoles." +135760586,"Alpha-allenylagmatine is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidines, a primary amino compound and a member of allenes. It derives from an agmatine." +44263318,"3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional carboxy substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate." +53355687,"Breynceanothanolic acid is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid." +119058162,"(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate." +60141294,"BPDZ 711 is a member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of chromanes, a member of phenylureas, a nitrile and a carbamate ester." +45479679,"Trans,polycis-decaprenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a trans,polycis-decaprenyl phosphate." +441093,"(3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is an enantiomer of a (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene." +56927903,Fructosyllysinate is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is a conjugate base of a fructosyllysine. +46926150,"Tri-trans,poly-cis-undecaprenyl diphosphate(3-) is trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a tri-trans,poly-cis-undecaprenyl diphosphate." +91853759,"Alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide." +86290101,"2-(dihydroxymethyl)-5-formylfuran is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate." +5271565,"Dimethyl maleate is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a maleate ester, a diester and a methyl ester. It derives from a methanol." +132282527,"(7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid is an epoxydocosapentaenoic acid (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate." +91862423,Beta-D-Glcp-(1->3)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose. +11554659,"Ki11502 is a member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of quinolines, a member of thioureas, an aromatic ether and a member of benzamides." +51351679,"3-(3-bromopropyl)-5,5-dimethyldihydro-2-furanone is a butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position. It is an organobromine compound and a butan-4-olide." +91666425,"N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine." +50909892,"Anthropyranosyl-(1->3)-Rhap-(1->3)-Rhap-(1->2)-Rhap is a linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages." +3086461,"Triptolidenol is a tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has a role as a plant metabolite. It is an epoxide, a gamma-lactone, a secondary alcohol and a tetracyclic diterpenoid." +135563717,Andrastin E(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin E. +25244388,"N-carbamoylputrescinium(1+) is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-carbamoylputrescine." +86290189,Hexadecanoyl-AMP(1-) is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a hexadecanoyl-AMP. +24798714,"Cis-3,4-didehydroadipoyl-CoA semialdehyde is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-)." +9882882,"(S,S,S)-nicotianamine is the (S,S,S)-stereoisomer of nicotianamine. It has a role as a chelator, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It derives from a (S)-azetidine-2-carboxylic acid. It is a conjugate acid of a (S,S,S)-nicotianamine monoanion. It is an enantiomer of a (R,R,R)-nicotianamine. It is a tautomer of a (S,S,S)-nicotianamine trizwitterion." +24898686,"Colossolactone VIII is a tetracyclic triterpenoid that is A,B-dihomo-19-nor-4-oxalanosta-1,8,19,24-tetraen-26,22-olide substituted by an acetoxy group at position 15, a hydroxy group at position 23 and an oxo group at position 3 (the 22S, 23R stereoisomer). It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a delta-lactone, an acetate ester, an epsilon-lactone, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane." +46872827,"Rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol." +86289301,"Para-LP-01 is a lipopeptide consisting of the methyl ester of a D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala hexapeptide, to the nitrogen of the D-phenylalanine residue of which is linked a C20 (icosanoyl) fatty-acyl chain. It is a major cell wall lipopeptide of Mycobacterium avium ssp. paratuberculosis (MAP), the causative agent of Johne's disease in cattle and other ruminants. It has a role as an antigen. It is a lipopeptide and a methyl ester." +10786,"2-deoxypentose is a hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is a deoxypentose, a hydroxyaldehyde and a triol. It derives from a hydride of a pentanal." +2585,"Carvedilol is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vasodilator agent and a cardiovascular drug. It is a member of carbazoles, a secondary alcohol and a secondary amino compound." +440776,Coproporphyrinogen I is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-). +5482344,"GW296115X is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic heterohexacyclic compound, an indolocarbazole and an aromatic ether." +45267938,"Pisonin B is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, an antitubercular agent and a plant metabolite. It is an aromatic ether, a member of resorcinols and a member of chromones. It derives from a chromone." +5288275,Alpha-L-Fucp-(1->2)-beta-D-Galp is a glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has a role as an epitope. +33958,"Tilorone dihydrochloride is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has a role as an anti-inflammatory agent, an antineoplastic agent, an interferon inducer, a nicotinic acetylcholine receptor agonist and an antiviral drug. It contains a tilorone(2+)." +5282944,"9-HODE is a HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a 9-HODE(1-)." +25171703,"2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose." +443565,"3-O-(alpha-L-olivosyl)oleandolide is a macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide." +6450533,"Chaetoviridin A is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an organochlorine compound, an enone, a secondary alcohol, a beta-hydroxy ketone and an organic heterotricyclic compound." +136264487,"3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has a role as a fungicide and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of thiadiazoles, an organochlorine compound and a triazolothiadiazole." +56927760,"N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-cysteine derivative." +440317,"Adenosine 5'-[gamma-thio]triphosphate is a nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. It derives from an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate." +25478,6-hydroxycamphor is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor. +7020345,Gly-Gly-Ile zwitterion is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Ile. +53344597,"(+)-(8S,8'R)-3',4,4'-trihydroxy-5,5'-dimethoxylignan is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols." +11279,6-methylsalicylic acid is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a Penicillium metabolite and a plant metabolite. It derives from a salicylic acid. It is a conjugate acid of a 6-methylsalicylate. +13831793,"2-hydroxy-3-O-methyl estrone is a 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. It is a 2-hydroxy steroid, a 17-oxo steroid and an aromatic ether. It derives from a 2-hydroxyestrone." +17765246,"1,4-naphthoquinone-2-carboxylic acid is a dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. It is a dioxo monocarboxylic acid and a member of 1,4-naphthoquinones. It derives from a 1,4-naphthoquinone. It is a conjugate acid of a 1,4-naphthoquinone-2-carboxylate." +86289656,"Ascr#7 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,6R)-6-hydroxyhept-2-enoic acid. It is a conjugate acid of an ascr#7(1-)." +64740,Spectinomycin dihydrochloride is a hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea. It has a role as an antibacterial drug and an antimicrobial agent. It contains a spectinomycin(2+). +118797935,"3'-L-threonyl-AMP is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-threonine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate." +166548,"Anidulafungin is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is an azamacrocycle, a heterodetic cyclic peptide, a semisynthetic derivative, an echinocandin and an antibiotic antifungal drug." +131708319,"HP_dp08_0009 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide." +53479431,1-tetracosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid. +51351673,D-hexopyranose 6-phosphate(2-) is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is a conjugate base of a D-hexopyranose 6-phosphate. +19934930,"Tetramic acid is a gamma-lactam that is 1,3-dihydro-2H-pyrrol-2-one in which the hydrogen at position 4 has been replaced by a hydroxy group. Despite its simple structure, it was not synthesised until 1972; earlier attempts were later shown to have resulted only in the formation of the isomer 5-imino-4,5-dihydrofuran-3-ol. It is an enol, a gamma-lactam and a member of pyrroles." +134814698,Trichosetin(1-) is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has a role as an antibacterial agent and a phytotoxin. It is a conjugate base of a trichosetin. +86289744,"Icas#15 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,9R)-9-hydroxydec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#15 and a (2E,9R)-9-hydroxydec-2-enoic acid." +91853961,6-deoxy-beta-D-altrofuranose is a 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen. +66461,"2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a tertiary alcohol, a member of triazoles and a dichlorobenzene." +45266585,4-hydroxybenzoyl-CoA(4-) is tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxybenzoyl-CoA. +45266576,Isovaleryl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isovaleryl-CoA. +440048,"2'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It derives from an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate." +71581183,"(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-)." +121596236,"Glycohyocholate is a cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycohyocholic acid." +49791997,Isovitexin 2''-O-beta-D-glucoside(1-) is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is a conjugate base of an isovitexin 2''-O-beta-D-glucoside. +135412763,2'-O-methylinosine is inosine carrying a methyl substituent on the hydroxy group at position 2' on the ribose ring. It has a role as a metabolite. It derives from an inosine. +65084,"Gallocatechin is a catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomaer). It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a flavan-3,3',4',5,5',7-hexol." +164435,"Aminopotentidine is a benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. It has a role as a H2-receptor antagonist. It is a member of guanidines, a member of benzamides, a substituted aniline, a nitrile, an aromatic ether and a member of piperidines." +26120008,"Omega-hydroxytetracosanoate is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxytetracosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tetracosanoate. It is a conjugate acid of an omega-hydroxytetracosanoic acid." +3564,"Harmaline is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as a oneirogen. It derives from a hydride of a harman." +54746231,4-hydroxy-3-polyprenylbenzoate is a member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-polyprenylbenzoic acid. +23368901,"Pyrazine-2,5-diol is a pyrazine substituted by a hydroxy group at positions 2 and 5. It is a member of pyrazines and a diol." +46906102,Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc and a glucosamine oligosaccharide. +90657839,"3,6-dichloropyridine-2,5-dione is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is a chloropyridine and a pyridone." +10440404,Gitaloxin is a cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has a role as a metabolite. It derives from a gitoxin. +6441519,"Cucurbitacin I 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin I." +21123570,"Ivain II is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal." +42608063,"Glyflavanone A is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has a role as a plant metabolite. It is an extended flavonoid, an aromatic ether, an organic heterotricyclic compound, an aromatic ketone, a polyketide and a member of flavanones." +139036266,L-beta-ethynylserine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has a role as an antibacterial agent and an antimetabolite. It is a tautomer of a L-beta-ethynylserine. +89594,"(S)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an anxiolytic drug, a nicotinic acetylcholine receptor agonist, a biomarker, an immunomodulator, a mitogen, a peripheral nervous system drug, a psychotropic drug, a plant metabolite and a xenobiotic. It is a conjugate base of a (S)-nicotinium(1+). It is an enantiomer of a (R)-nicotine." +6337,"Chloroethane is the simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12℃), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. It has a role as a local anaesthetic, an antipruritic drug and an inhalation anaesthetic." +152984,"3-hydroxy-2,2-dimethylbutyric acid is a 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3. It has a role as a rat metabolite and a drug metabolite." +11802,"2,4-dinitro-1-naphthol is a naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has a role as a histological dye. It is a C-nitro compound and a member of naphthols." +53312479,"2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine is a member of the class of cytidines that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of cytidines and an acetate ester." +11638767,"(4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation across the 10,11-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate." +70678589,Dermatan 6'-sulfate anion is anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3. It is a conjugate base of a dermatan 6'-sulfate. +23392971,5-dehydro-L-gluconic acid is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has a role as a marine metabolite and a bacterial metabolite. It is a ketogluconic acid and a hexonic acid. It derives from a L-gluconic acid. It is a conjugate acid of a 5-dehydro-L-gluconate. It is an enantiomer of a 5-dehydro-D-gluconic acid. +10430,"Isovaleric acid is a C5, branched-chain saturated fatty acid. It has a role as a plant metabolite and a mammalian metabolite. It is a short-chain fatty acid, a methylbutyric acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isovalerate." +643792,Isocrotonic acid is a but-2-enoic acid having a cis- double bond at C-2. It is a conjugate acid of an isocrotonate. +138911167,"N-acetyl-S-(2-succino)-L-cysteine is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a N-acetyl-L-amino acid, a L-cysteine derivative and a tricarboxylic acid. It is a conjugate acid of a N-acetyl-S-(2-succino)-L-cysteine(3-)." +115163,"Pivmecillinam is a penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has a role as an antiinfective agent, an antibacterial drug and a prodrug. It is a penicillanic acid ester, a penicillin and a pivaloyloxymethyl ester. It derives from a mecillinam." +51041,"2,2',4,5-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 2' are replaced by chlorines. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes." +25245205,"5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-)." +5282151,"Vitexin 2''-O-alpha-L-rhamnoside is a derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-alpha-L-rhamnoside(1-)." +136273291,"Poly[d(Tm(5)C)].poly[d(GA)] is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and 5-methyldeoxycytosine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(Tm(5)C)] and a poly[d(GA)]." +9906026,Fagopyritol B1 is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a 1D-chiro-inositol. +12136679,"Ajugalide C is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide." +6913738,N-oleoyl-L-glutamic acid is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. It is a N-acyl-L-glutamic acid and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutamate(2-). +25245358,2-ureidoglycine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine. It is a member of ureas and an amino acid zwitterion. It is a tautomer of a 2-ureidoglycine. +333293,Cys-Gly disulfide is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. It is an organic disulfide and a dipeptide. It derives from a cystine. It is a tautomer of a Cys-Gly disulfide dizwitterion. +4398214,2-naphthoate is a naphthoate that is the conjugate base of 2-naphthoic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 2-naphthoic acid. +68340,Taurocyamine is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion. +656837,"Ribostamycin sulfate is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin with sulfuric acid. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is an aminoglycoside sulfate salt and an aminoglycoside. It contains a ribostamycin(4+)." +25010755,"N,N-dihydroxypentahomomethionine is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N,N-dihydroxypentahomomethioninate." +12249889,(S)-verapamil hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is an enantiomer of a dexverapamil hydrochloride. +5755,"Prednisolone is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone." +146672381,"Sn-3-O-phytanylglycerol 1-phosphate(2-) is dianion resulting from the reduction of all double bonds of sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-), in which all stereocenters have (R)-configuration." +9860619,"Pomecin A is a polyunsaturated fatty acid that is tetradec-9-ene-11,13-diynoic acid in which the terminal acetylenic hydrogen is replaced by a 2-furyl group. Shows potent and broad-spectrum activity in vitro against Candida, Aspergillus, and Trichophyton spp., It has a role as an antifungal agent and a plant metabolite. It is a member of furans, a polyunsaturated fatty acid, an acetylenic fatty acid and an olefinic fatty acid." +7220,"Benzotriazole is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic." +57412270,"11-hydroxyicajine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid indole alkaloid." +5460926,"L-lysinium(1+) is an optically active form of lysinium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-lysinium(2+). It is a conjugate acid of a L-lysine and a L-lysine zwitterion. It is an enantiomer of a D-lysinium(1+)." +440994,Beta-D-Galp-(1->3)-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. +15307925,"Pyranojacareubin is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is an organic heteropentacyclic compound, a polyphenol, a cyclic ether and a cyclic ketone." +21307,"Carboxin is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts normally that is normally used as a seed treatment. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, an enamide, an oxacycle, an organosulfur heterocyclic compound, an anilide fungicide and a secondary carboxamide." +124079400,"Adlupulone(1-) is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone." +11567473,"Finafloxacin is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has a role as an antimicrobial agent and an antibacterial drug. It is a quinolone, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a nitrile and a member of cyclopropanes." +5282905,14-hydroxypalmitic acid is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 14-hydroxypalmitate. +84305,"Fast blue salt B is an organic chloride salt composed of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium), zinc and chloride ions in a ratio of 1:1:4. Used for detection of marijuana metabolites in urine. It has a role as a histological dye. It is an organic chloride salt and a zinc molecular entity. It contains a zinc dichloride and a fast blue B." +5281877,1-O-all-trans-retinoyl-beta-glucuronic acid is a retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a human metabolite. It is a member of glucuronic acids and a retinoid. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 1-O-(all-trans-retinoyl)-beta-D-glucuronate. +70678999,"15-methylhexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphinganine." +25105144,1-O-(alpha-D-galactopyranosyl)-N-[8-(4-fluorophenyl)octanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. +40846578,"N-arachidonoyl-L-alaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-alanine." +146014771,"Mature microcin B18 zwitterion is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2 It has a role as a DNA synthesis inhibitor." +5318606,"Myricetin 3-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has a role as a plant metabolite. It is a myricetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative and a pentahydroxyflavone. It derives from a beta-D-glucose. It is a conjugate acid of a myricetin 3-O-beta-D-glucopyranoside(1-)." +3080753,"5-methoxycarbonylmethyluridine is a derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is a member of uridines and a methyl ester." +135397928,O-acetyl-15alpha-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of an O-acetyl-15alpha-stemmadenine. +91846061,"Alpha-L-Fucp-(1->6)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds." +91855946,Beta-D-GlcpNAc-(1->3)-beta-L-Fucp is an amino disaccharide that is beta-L-fucose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine. +517165,"Ammonium acetate is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114℃) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has a role as a food acidity regulator and a buffer. It is an acetate salt and an ammonium salt." +80086,Alverine hydrochloride is the hydrochloride salt of alverine. It has a role as an antispasmodic drug. It is a hydrochloride and an organoammonium salt. It contains an alverine(1+). +20083,Octan-2-ol is an octanol carrying the hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is an octanol and a secondary alcohol. +11966196,"Cis-tetradec-11-enoyl-CoA is a Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA, a monounsaturated fatty acyl-CoA and a tetradecenoyl-CoA. It derives from a coenzyme A and a cis-11-tetradecenoic acid. It is a conjugate acid of a cis-tetradec-11-enoyl-CoA(4-)." +4745144,Phenylethanolaminium is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine. +25201147,L-serine phosphoethanolamine dizwitterion is zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3. It is a tautomer of a L-serine phosphoethanolamine. +168965,Cyclohexanecarboxylate is a monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is a conjugate base of a cyclohexanecarboxylic acid. +160886,1D-myo-inositol 5-phosphate is an inositol having myo- configuration substituted at position 5 by a phosphate group. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 5-phosphate(2-). +6101852,Methyl (S)-phenyl[(R)-piperidin-2-yl]acetate is a methyl phenyl(piperidin-2-yl)acetate that has S configuration alpha to the carbonyl group and R configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (R)-phenyl[(S)-piperidin-2-yl]acetate. +20848989,Alpha-muricholate is a bile acid anion resulting from the deprotonation of the carboxy group of alpha-muricholic acid. The major species at pH 7.3. It is a conjugate base of an alpha-muricholic acid. +71627177,12-aminolauroyl tripalmitoyl cardiolipin(2-) is an organophosphate oxoanion resulting from deprotonation of the two phosphate OH groups of 12-aminolauroyl tripalmitoyl cardiolipin. It is a conjugate base of a 12-aminolauroyl tripalmitoyl cardiolipin. +15543023,"5alpha-cholest-8(14)-en-3beta,15beta-diol is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid." +152455,Asp-Tyr is a dipeptide composed of L-aspartic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-tyrosine. +21607811,Soyasaponin III is a triterpenoid saponin that is composed of soyasapogenol B having a beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a hepatoprotective agent and a prodrug. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin III(1-). +135563699,GM1-GM1 dimer is a ganglioside derivative derived from two GM1 skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1. +16760025,N(6)-methyl-AMP is the purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(6). It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-methyl-AMP(2-). +2176,"Ampiroxicam is a benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, an analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a benzothiazine, a sulfonamide, an aminopyridine, a monocarboxylic acid amide, an etabonate ester and an acetal. It derives from a piroxicam." +123868,"Meldonium is an ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatment of heart failure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. It has a role as a cardioprotective agent, a neuroprotective agent and an EC 1.14.11.1 (gamma-butyrobetaine dioxygenase) inhibitor." +5281601,"Apigenin 7,4'-dimethyl ether is a dimethoxyflavone that is the 7,4'-dimethyl ether derivative of apigenin. It has a role as a plant metabolite. It is a dimethoxyflavone and a monohydroxyflavone. It derives from an apigenin." +6857578,Orthoperiodate(2-) is a divalent inorganic anion obtained by removal of two of the five protons from orthoperiodic acid It is an orthoperiodate ion and a divalent inorganic anion. It is a conjugate base of an orthoperiodate(1-). It is a conjugate acid of an orthoperiodate(3-). +14868,Tribromosalicylanilide is a salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. It derives from a salicylanilide. +11966205,Chenodeoxycholoyl-CoA is a choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholoyl-CoA(4-). +21119906,"Cedr-8(15)-en-9-ol is a sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a secondary alcohol, a bridged compound and a cedrane sesquiterpenoid." +11893568,Leu-Pro zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Pro. It is a tautomer of a Leu-Pro. +129626717,Fomesafen(1-) is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is a conjugate base of a fomesafen. +91865191,"5'-GsCsGsTsAsCsGsAsCsAsTsGsGsAsCsCsTsCsGsGsC-3' is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, four deoxyadenosine and three thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-G-T-A-C-G-A-C-A-T-G-G-A-C-C-T-C-G-G-C. It has a role as an antigen and an antisense oligonucleotide." +56928004,"TRIBOA beta-D-glucoside is a beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. It is a beta-D-glucoside, a cyclic hydroxamic acid and a benzoxazine. It derives from a TRIBOA." +9962735,Ubiquinol-10 is a ubiquinol in which the polyprenyl substituent is decaprenyl. It has a role as a metabolite and a biomarker. It is a polyprenylhydroquinone and an ubiquinol. +86289405,"(allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate is the carbohydrate acid derivative anion formed from (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid." +70788970,"Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino pentasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4). It has a role as an epitope." +15448,Undecan-2-ol is a fatty alcohol that is undecane carrying a single hydroxy substituent at position 2. It has a role as a plant metabolite. It derives from a hydride of an undecane. +70678971,"N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)." +91860967,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-a-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group. +146014735,10-hydroxycoronaridine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of 10-hydroxycoronaridine. The major species at pH 7.3. It is a conjugate acid of a 10-hydroxycoronaridine. +442700,Dihydropinosylvin is a member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane. +7098648,L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-) is the conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-L-cysteinyl-beta-alanine. +72551438,"Myricetin 3-O-beta-L-galactopyranoside is a glycosyloxyflavone that is myricetin with a beta-L-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-L-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-L-galactose and a myricetin." +65999,"Telmisartan is a member of the class of benzimidazoles used widely in the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a xenobiotic and an environmental contaminant. It is a member of biphenyls, a member of benzimidazoles and a carboxybiphenyl." +11172137,"(3E,5Z)-tetradecadienoic acid is a long-chain polyunsaturated fatty acid that is tetradecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid and a fatty acid 14:2. It is a conjugate acid of a (3E,5Z)-tetradecadienoate." +91509,4-nitrophenyl beta-D-xyloside is a xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol. +11412103,"[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol." +70697801,Tolybyssidin B is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite. +136041705,GDP-L-galactose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is a conjugate base of a GDP-L-galactose. +135398737,"Clozapine is a benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist, an adrenergic antagonist, a histamine antagonist, a muscarinic antagonist, a second generation antipsychotic, a GABA antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a benzodiazepine, a N-methylpiperazine, a N-arylpiperazine and an organochlorine compound." +17520,"Benzo[d]isothiazol-3-one is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound." +10369168,"1,2-ditetradecanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a tetradecanoic acid." +38988596,6-chloro-D-tryptophan zwitterion is an alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-D-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-D-tryptophan. +442411,"Glepidotin B is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone." +5460958,"L-phenylalaninate is an optically active form of phenylalaninate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a phenylalaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-phenylalanine. It is an enantiomer of a D-phenylalaninate." +24293,Caesium chloride is the inorganic chloride salt of caesium; each caesium ion is coordinated by eight chlorine ions. It has a role as a phase-transfer catalyst and a vasoconstrictor agent. It is an inorganic chloride and a caesium molecular entity. +121232687,2beta-methylhop-22(29)-ene is a hopanoid that consists of hop-22(29)-ene carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a hop-22(29)-ene. +52923796,"1-octadecyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:2 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid." +45480598,"L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-alpha-Kdo is a linear tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue linked sequentially (1->2), (1->2) and (1->5); corresponds to the tetrasaccharide epitope from Haemophilus influenzae MAHI 3. It has a role as an epitope." +24930,Chromium(III) sulfate is a compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3 It contains a chromium(3+). +443172,"(3S)-3-isopropenyl-6-oxoheptanoate is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. It derives from a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one and a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S)-3-isopropenyl-6-oxoheptanoic acid. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoate." +72715825,O-hexadecanedioyl-L-carnitine(1-) is a dicarboxylic acid monoanion that is the conjugate base of O-hexadecanedioyl-L-carnitine; major spoecies at pH 7.3. It is a conjugate base of an O-hexadecanedioyl-L-carnitine. +71627179,Ancitabine(1+) is an organic cation resulting from the protonation of one of the nitrogens of ancitabine. It is a conjugate acid of an ancitabine. +10267,"Beta-D-fructofuranose 1,6-bisphosphate is a D-fructofuranose 1,6-bisphosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 1,6-bisphosphate(4-)." +132282547,5'-triphosphoadenylyl-(2'->5')-adenosine is a (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has a role as an antiviral agent and a bacterial metabolite. It is a conjugate acid of a 5'-triphosphoadenylyl-(2'->5')-adenosine(5-). +9548910,"Luzonial B is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, a cyclic ether, an iridoid monoterpenoid, an organic heterobicyclic compound, a secondary alcohol, a tertiary alcohol and a member of phenols. It derives from a cis-4-coumaric acid." +70678545,Siroheme is a heme. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a siroheme(8-). +4585422,"Nuclear fast red(1-) is an organosulfonate oxoanion that is the conjugate base of nuclear fast red free acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a nuclear fast red free acid." +2155,"1,3-thiazol-2-amine is a primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound." +275196,"(-)-noscapine is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has a role as an antitussive, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an isobenzofuranone, an organic heterobicyclic compound, an organic heterotricyclic compound and an aromatic ether. It derives from a (-)-noscapine hemiacetal." +10133,"Chenodeoxycholic acid is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate." +129626739,"(21S)-21,22-epoxypolypoda-8(26)-13,17-trien-3beta-ol is a triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound, a secondary alcohol, an olefinic compound and an epoxide." +440249,4-hydroxy-4-methyl-2-oxoglutaric acid is an oxo dicarboxylic acid. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-4-methyl-2-oxoglutarate(2-). +86289448,Calycosin(1-) is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant and a metabolite. It is a conjugate base of a calycosin. +11065598,(R)-2-hydroxyhexadecanoic acid is the R-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoate. It is an enantiomer of a (S)-2-hydroxyhexadecanoic acid. +10548,"Ecothiopate is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion." +56927990,"7-epi-sesquithujene is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite." +51399546,"7-deoxyloganate is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganic acid." +6991967,D-cystine zwitterion is a cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is an enantiomer of a L-cystine zwitterion. It is a tautomer of a D-cystine. +3037598,"N(6)-L-threonylcarbamoyladenine 5'-monophosphate is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of adenine 5'-monophosphate. It is a member of ureas, a nucleotide-amino acid and a L-threonine derivative. It derives from an adenosine 5'-monophosphate." +135476785,"Copernicium atom is a zinc group element atom with a symbol Cn and atomic number 112. All its isotopes are intensely radioactive. Prior to its discovery, it had the placeholder name ununbium (in accordance with IUPAC recommendations). Following its discovery (in Darmstadt, 1996) and subsequent confirmation, the name copernicium was adopted in 2010." +46878555,"Emedastine difumarate is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine." +86308138,"Glutaurine(1-) is an organosulfonate oxoanion resulting from the deprotonation of the sulfonic acid moiety of glutaurine zwitterion. The major species at pH 7.3. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate base of a glutaurine zwitterion." +11824478,"(+)-dehydrodiconiferyl alcohol is a dehydrodiconiferyl alcohol that has (2S,3R)-configuration. A natural product isolated from several plant species including Allium sativum and Codonopsis pilosula. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-dehydrodiconiferyl alcohol." +138911166,N-acetyl-S-(2-succino)-L-cysteine(3-) is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-acetyl-S-(2-succino)-L-cysteine. +24778751,"1-hexadecanoyl-2-[(5Z,9Z)-hexacosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:2 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,9Z)-hexacosadienoyl respectively. It derives from a hexadecanoic acid and a (5Z,9Z)-5,9-hexacosadienoic acid." +131708328,"HP_dp08_0001 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an amino octasaccharide and an oligosaccharide sulfate." +53359352,"2-hydroxy-6-[2-(4-hydroxyphenyl)-2-oxo-ethyl]benzoic acid is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a member of phenols and an aromatic ketone." +86289512,DTDP-2-deoxy-beta-L-fucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2-deoxy-beta-L-fucose; major species at pH 7.3. It is a conjugate base of a dTDP-2-deoxy-beta-L-fucose. +151263,"D-altritol is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has a role as an algal metabolite and a marine metabolite." +191158,"Arugosin C is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol." +70678688,"C8 beta-D-glucosyl N-acylsphingosine is a beta-D-glucosylceramide in which the ceramide N-acyl group is specified as octanoyl. It is an organic molecular entity, a C8 beta-D-glycosyl N-acylsphingosine and a beta-D-glucosyl-N-acylsphingosine." +9877196,PS-519 is a beta-lactone proteasome inhibitor derived from lactacystin. It has a role as a proteasome inhibitor. It is a beta-lactone and a lactam. It derives from a lactacystin. +53477569,"N(2)-{[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl}arginyl-N(1)-{2-[(5-sulfo-1-naphthyl)amino]ethyl}aspartamide is a dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus. It is a dipeptide, a member of indoles and an arenesulfonic acid." +11954316,Bromfenac sodium salt sesquihydrate is the sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a bromfenac sodium salt. +12019028,"Cabraleadiol monoacetate is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol. It derives from a hydride of a dammarane." +2826713,"1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antineoplastic agent, an epitope, an antigen, an immunological adjuvant and an allergen. It derives from an alpha-D-galactose." +54671715,"(1S,5S,7R,8S,10R)-14-acetoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and an acetate ester." +71627262,"1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate." +91972303,(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate is a C79 alpha-mycolate having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolic acid and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid. +71296200,1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol). +23557188,"1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+) is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is a conjugate acid of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine." +71728430,3-alpha-linolenoyl-sn-glycerol is a 3-acyl-sn-glycerol where alpha-linolenoyl is the 3-acyl group. It is a 1-alpha-linolenoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-sn-glycerol. +129626814,Beta-muricholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of beta-muricholoyl-CoA; major species at pH 7.3. It is a conjugate base of a beta-muricholoyl-CoA. +5461058,Methylmalonate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It is a conjugate base of a methylmalonic acid. It is a conjugate acid of a methylmalonate(2-). +15942303,"Trans,octacis-decaprenylphospho-beta-D-ribofuranose is a polyprenyl glycosyl phosphate consisting of beta-D-ribose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-)." +49792006,DTDP-D-fucose(2-) is dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dTDP-D-fucose. +21252274,"Gly-Pro-Hyp is a tripeptide composed of glycine, L-proline and 3-hydroxy-L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a L-proline and a 3-hydroxy-L-proline." +86289751,"Ganglioside X2 is a sialoheptaosylceramide consisting of a branched octasaccharide made up from one sialyl residue, three galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage." +135398718,"3-demethylubiquinone-8 is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones." +86290091,"12-HPE(8,10,14)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxyicosatrienoate. It is a conjugate base of a 12-HPE(8,10,14)TrE." +54729367,"Doxycycline hyclate is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline HCl and an ethanol." +6438587,"1-stearoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid." +71306358,"Gibberellin A34 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A34. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A1 methyl ester." +3740040,Pararosaniline(1+) is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of a pararosaniline free base. +6323212,"1,6-anhydro-N-acetyl-beta-muramate is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1,6-anhydro-N-acetyl-beta-muramic acid." +121232716,"1-linoleoyl-2-isoheptadecanoyl-3-isopentadecanoyl-sn-glycerol is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2." +46878527,"D-glycero-D-manno-heptose 1,7-bisphosphate(4-) is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is an aldoheptose phosphate and an organophosphate oxoanion. It is a conjugate base of a D-glycero-D-manno-heptose 1,7-bisphosphate." +135871120,"3,3'-biflaviolin is a ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,3'-biflaviolin 2,2'-diolate." +91858046,Alpha-D-Xylp-(1->3)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-xylopyranoside. It is a glycoside and a glycosylglucose. +5656,"Venlafaxine is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of cyclohexanols, a tertiary alcohol, a tertiary amino compound and a monomethoxybenzene." +16218546,ATTO 610-2 is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 610-2(1+). +192850,(2-ethoxyethoxy)acetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has a role as a human urinary metabolite. It is a diether and a monocarboxylic acid. +90169437,"2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is an organofluorine compound, a member of 1,3-thiazoles, a N-acylpiperidine, an isoxazoline, a member of pyrazoles, a tertiary carboxamide, a member of monochlorobenzenes and a methanesulfonate ester." +5282601,"16-methyloctadecanoic acid is a methyl-branched fatty acid that is octadecanoic acid substituted by a methyl group at position 16. It has a role as an animal metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid." +25111663,"Platensimycin B1 is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin." +7058165,"Cytidine 5'-monophosphate(2-) is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleoside monophosphate, a pyrimidine ribonucleotide and a ribonucleoside 5'-monophosphate. It is a conjugate base of a cytidine 5'-monophosphate." +122164843,20-oxoleukotriene E4(1-) is a leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion and a dicarboxylic acid monoanion. It is a conjugate base of a 20-oxoleukotriene E4. +56927715,DTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-) is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose. +25010766,"Hexahomomethionine is a sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a hexahomomethionine zwitterion." +15390166,"(Z)-flumorph is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organofluorine compound, a tertiary carboxamide and an enamide." +91666333,"8-aza-cAMP is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the methine (C-H) group at position 8 on the purine fragment is replaced by nitrogen. It is a member of triazolopyrimidines and a nucleoside 3',5'-cyclic phosphate. It derives from an 8-azaguanine." +2381,"Biperiden is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and a tertiary alcohol." +71627272,Trans-2-tetracosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-tetracosenoyl-CoA. It is a conjugate base of a trans-2-tetracosenoyl-CoA. +4184,"Mianserin is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor." +53356683,Cis-heme d hydroxychlorin gamma-spirolactone(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a cis-heme d hydroxychlorin gamma-spirolactone. +70678588,Cobalt-precorrin-3(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-3. +53356673,Ferroheme d1(4-) is a cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a ferroheme d1. +3707,"Indirubin-3'-monoxime is a member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an osteogenesis regulator, a neuroprotective agent and an anti-obesity agent. It is a member of oxindoles, a bisindole, a ring assembly, a ketoxime and an alkaloid." +91972247,2''-O-succinyl-ADP-D-ribose(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-succinyl-ADP-D-ribose. +3032572,"Propylene 1,2-bis(dithiocarbamic acid) is a member of the class or dithiocarbamic acids resulting from the formal addition of a molecule of carbon disulfide to each of the nitrogens of propylenediamine. It derives from a propylenediamine. It is a conjugate acid of a propylene 1,2-bis(dithiocarbamate)." +69275,4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound. +21885118,(Z)-2-methylureidoacrylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-2-methylureidoacrylic acid. The major species at pH 7.3. It derives from an acrylate. It is a conjugate base of a (Z)-2-methylureidoacrylic acid. +9321,Hydrazine is an azane and a member of hydrazines. It has a role as an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate base of a hydrazinium(1+). It is a conjugate acid of a hydrazinide. +5289090,"All-trans-4-oxoretinol is a retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has a role as an antineoplastic agent. It is a retinoid, a cyclic ketone, an enone and a primary allylic alcohol. It derives from an all-trans-retinol." +135563665,2-oxododecanoate is an oxo fatty acid anion resulting from the deprotonation of the carboxy group of 2-oxododecanoic acid. The major species at pH 7.3. It is a conjugate base of a 2-oxododecanoic acid. It is a tautomer of a 2-hydroxydodec-2-enoate. +441340,D-glycero-D-manno-heptose 1-phosphate is an aldoheptose phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1-phosphate(2-). +52919352,"(17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 17, 20, 23 and 26 (the 17Z,20Z,23Z,26Z-isomer). It is an omega-6 fatty acid and a dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoate." +44224034,"6-(4-hydroxy-3-nitrobenzamido)hexanoic acid is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid." +131801237,"(S,S)-bis-(2-oleoylglycero)-1-phosphate(1-) is a 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis(2-oleoylglycero)-1-phosphate. It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-)." +6419709,2-oxohexanoate is a medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. It is a 2-oxo monocarboxylic acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 2-oxohexanoic acid. +130727,"1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)pentan-1-one is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a dichlorobenzene, a differentiation-inducing factor, a monomethoxybenzene and a member of resorcinols." +4937,"Propazine is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine." +71627257,Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl units linked (1->3) and (1->6). +7968,4H-pyran-4-one is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran. +101070933,"Leukotriene C4 methyl ester is the methyl ester of leukotriene C4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene C4 methyl ester is a more lipid-soluble form of leukotriene C4. It is a methyl ester and a leukotriene. It derives from a leukotriene C4." +5287554,Menaquinone-7 is a menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation. It has a role as a Mycoplasma genitalium metabolite. +131708310,"HP_dp14_0002 is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate." +9546726,"1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid." +12313859,Trans-(S)-nicotine N(1')-oxide is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3. +86583353,"Alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsB mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester." +21775505,"1-(all-cis-docosa-4,7,10,13,16,19-hexaenoyl)-glycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid." +12771,"2,6-dichlorobenzoquinone is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member of 1,4-benzoquinones and an organochlorine compound." +70698311,Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the anomeric configuration at the reducing-end GlcNAc residue is beta. It has a role as an epitope. +4440,"Naratriptan is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent." +56600675,"Lobophytumin E is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and an enone." +71464535,"3-hydroxydodecanoylcarnitine is an O-acylcarnitine having 3-hydroxydodecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine." +10031063,"Cerberin is a cardenolide glycoside that is the 2'-acetyl derivative of neriifolin. It has a role as an antineoplastic agent and a metabolite. It is a cardenolide glycoside, a monosaccharide derivative and an acetate ester. It derives from a neriifolin." +656504,"1-O-glyceryl beta-D-galactopyranoside is a D-galactosylglycerol that is beta-D-glucopyranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group." +5460928,"L-lysinate is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is an enantiomer of a D-lysinate." +155169,"Kolaflavanone is a biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a biflavonoid, a ring assembly, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-methoxyflavanones." +92283,"D-glucurono-6,3-lactone is a glucuronolactone. It has a role as a human metabolite and a mouse metabolite. It derives from a D-glucuronic acid." +54587128,"Gordonoside K is a triterpenoid saponin with 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hydride of an oleanane." +25201976,2-epi-5-epi-valiolone is a member of the class of cyclitols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone. +5280704,"Apigenin 7-O-beta-D-glucoside is a glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a non-steroidal anti-inflammatory drug, a metabolite and an antibacterial agent. It is a beta-D-glucoside, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an apigenin. It is a conjugate acid of an apigenin 7-O-beta-D-glucoside(1-). It is an enantiomer of an apigenin 7-O-beta-L-glucoside." +51039126,"Fenpicoxamid is a carboxamide resulting from the formal condensation of the carboxy group of 3-[(isobutyryloxy)methoxy]-4-methoxypyridine-2-carboxylic acid with the amino group of (3S,6S,7R,8R)-3-amino-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is an antibiotic fungicide with a new target site for disease control in Septoria species. It has a role as an agrochemical. It is an antibiotic fungicide, a member of pyridines, a lactone, an acetal and a secondary carboxamide." +6326983,"L-selenocysteine is the L-enantiomer of selenocysteine. It has a role as a human metabolite. It is a L-alpha-amino acid, a selenocysteine, a proteinogenic amino acid and a L-alanine derivative. It is a conjugate base of a L-selenocysteinium. It is a conjugate acid of a L-selenocysteinate(1-). It is an enantiomer of a D-selenocysteine. It is a tautomer of a L-selenocysteine zwitterion." +46878573,N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine is a N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is an organic phosphate and a N(6)-acyl-L-lysine. It derives from a pyridoxal. It is a conjugate acid of a N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-). +5460978,D-alaninate is the D-enantiomer of alaninate. It has a role as a human metabolite. It is a conjugate base of a D-alanine. It is an enantiomer of a L-alaninate. +11756147,"Arisugacin D is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a cyclic ketone, a delta-lactone and an acetate ester." +440599,L-2-aminohexano-6-lactam is a 2-aminohexano-6-lactam derived from L-lysine. It is a L-lysine derivative and a 2-aminohexano-6-lactam. It is a conjugate base of a L-2-ammoniohexano-6-lactam. It is an enantiomer of a D-2-aminohexano-6-lactam. +136262915,WO2-molybdopterin cofactor is a W-molybdopterin cofactor in which the coordinated tungsten species is WO2. It is a conjugate acid of a WO2-molybdopterin cofactor(2-). +50899862,"(-)-sanguinolignan A is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a member of benzodioxoles and a gamma-lactone." +123132019,"N-arachidonoyl-L-leucinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-arachidonoyl-L-leucine." +7098663,Alpha-D-altropyranose is a D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-altropyranose. +10313234,"(4R,6R)-hydroxy-2,2,6-trimethylcyclohexanone is a member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has a role as a bacterial metabolite." +91666435,"N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine." +161557,"(+)-dihydromyricetin is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a secondary alpha-hydroxy ketone and a dihydromyricetin. It is an enantiomer of a (-)-dihydromyricetin." +25058086,"Jerantinine E is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A." +86583468,"(2E,6E,10E,14E)-omega-hydroxygeranylgeranate is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a methyl-branched fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid." +5283203,"8,9-EET is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of an 8,9-EET(1-)." +16109787,"1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a benzoate ester, an organic heterotricyclic compound, a bridged compound and a secondary alcohol." +71728348,"(+)-vulgraon B is a sesquiterpene that is tricyclo[5.4.0.0(2,8)]undec-9-ene substituted by methyl groups at positions 2, 6, 6, and 9 as well as a methylidene group at position 11. It has a role as a metabolite. It is a bridged compound, a polycyclic olefin and a sesquiterpene." +5288798,(R)-mevalonate is a mevalonate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-mevalonic acid. It is an enantiomer of a (S)-mevalonate. +76959746,"6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is an enantiomer of a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid." +86289690,"Ascr#19 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,11R)-11-hydroxydodec-2-enoic acid. It is a conjugate acid of an ascr#19(1-)." +122391294,"(4aS,10bR)-noroxomaritidine(1+) is an organic cation obtained by protonation of the tertiary amino group of (4aS,10bR)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aS,10bR)-noroxomaritidine. It is an enantiomer of a (4aR,10bS)-noroxomaritidine(1+)." +86289442,Aclacinomycin Y zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin Y. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y. +86289459,"10(R)-HPO(6,8,12)TrE is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10(R)-HPO(6,8,12)TrE(1-)." +15684,"2,4-dichlorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene." +126456470,"(4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate." +44597554,"15-O-desmethyl-(5Z)-7-oxozeaenol is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of resorcinols, a secondary alcohol and a secondary alpha-hydroxy ketone." +13991616,Deaminoneuraminic acid is a ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family. +135612794,"Terbutylazine-desethyl-2-hydroxy is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound." +5460131,4-oxocyclohexanecarboxylate is a 4-oxo monocarboxylic acid anion. It derives from a cyclohexanecarboxylate. It is a conjugate base of a 4-oxocyclohexanecarboxylic acid. +56927772,"Mycinamicin VI(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group." +6931526,Chlorfenac(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has a role as a synthetic auxin and a herbicide. It is a conjugate base of a chlorfenac. +91865187,"5'-GsCsCsGsAsGsGsTsCsCsAsTsGsTsCsGsTsAsCsGsC-3' is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, three deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-C-G-A-G-G-T-C-C-A-T-G-T-C-G-T-A-C-G-C. It has a role as an antigen and an antisense oligonucleotide." +46878574,"(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-) is tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA." +413589,4-oxoproline is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion. +107782,"Betamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-)." +122797,"4'-demethylepipodophyllotoxin is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols." +70698056,"3-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a tetracyclic triterpenoid and a butan-4-olide." +3902,Letrozole is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. +6364602,Carbocyanin DBTC is an organic bromide salt and a cyanine dye. It has a role as a fluorochrome. It contains a carbocyanin DBTC(1+). +6443760,2-methylcrotonoyl-CoA is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a tiglic acid. It is a conjugate acid of a 2-methylcrotonoyl-CoA(4-). +909780,"(S)-imazaquin is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin." +70679239,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide." +123976,"(25R)-cholest-5-ene-3beta,26-diol is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It derives from a cholesterol." +25202155,"(S)-5'-oxoaverantin is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has a role as a metabolite. It is a polyketide, a polyphenol, a tetrahydroxyanthraquinone and a methyl ketone. It is a conjugate acid of a (S)-5'-oxoaverantin(1-)." +440936,Hydroquinone O-beta-D-glucopyranoside is a monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a beta-D-glucoside and a monosaccharide derivative. It derives from a hydroquinone. +527024,N-methylfentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide. +25202133,"N,N-dihydroxy-L-valine is an N,N-dihydroxy amino acid that is derived from L-valine. It is a N,N-dihydroxy-alpha-amino acid and a L-valine derivative. It is a conjugate acid of a N,N-dihydroxy-L-valinate." +86290201,"12-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 12-PAHSA." +151410,Lys-Phe is a dipeptide formed from L-lysine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-lysine and a L-phenylalanine. +129626660,"8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It derives from an 8,9-EET(1-). It is a conjugate base of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid." +8730,D-thyroxine is the D-enantiomer of thyroxine. It is a thyroxine and a D-tyrosine derivative. It is an enantiomer of a L-thyroxine. +442408,"Deoxynivalenol is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a trichothecene, a cyclic ketone, a secondary alpha-hydroxy ketone, a primary alcohol, an enone and a triol." +46931115,3-(dioxido-lambda(5)-azanylidene)propanoate(2-) is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is a conjugate base of a 3-aci-nitropropanoic acid. +9548778,"Bacteriochlorin is a tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is a tetrapyrrole fundamental parent and a member of bacteriochlorins." +3637398,"Flufenamate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate base of a flufenamic acid." +54674038,"4-(21-amino-4,9,12-trioxo-16,19-dioxa-5,8,13-triazahenicos-1-yloxy)-malachite green cation is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fluorogen activating protein (FAP). It has a role as a fluorogen. It derives from a malachite green cation." +70678717,"Alpha-D-GlcNAc6S-(1->4)-D-GlcA is a carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino disaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate." +70679233,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide." +25271693,"(S)-orciprenaline is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline. It is a conjugate base of a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline." +119058157,"(2E,5Z)-octadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-octadienoyl-CoA(4-)." +86289707,Ascr#36 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (19R)-19-hydroxyicosanoic acid. It is a conjugate acid of an ascr#36(1-). +2481,"Butalbital is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It derives from a barbituric acid." +54671804,"Mitchellene D is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a dicarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes." +53262350,"(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3." +49792004,CDP-4-dehydro-6-deoxy-D-glucose(2-) is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-6-deoxy-D-glucose. +70698049,"Rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid, a triol and an oxo monocarboxylic acid." +92042762,"3-[(2-aminoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and ethyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound." +122164862,"Alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)." +4497,"Nimodipine is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. It has a role as an antihypertensive agent, a calcium channel blocker, a vasodilator agent and a cardiovascular drug. It is a dihydropyridine, a C-nitro compound, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-methoxyethyl ester and an isopropyl ester." +3036289,"U50488 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine It has a role as a kappa-opioid receptor agonist, a diuretic, an analgesic, an antitussive and a calcium channel blocker. It is a N-alkylpyrrolidine, a monocarboxylic acid amide and a dichlorobenzene." +91825647,"3,4,17-trihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a cyclic ketone and a member of catechols." +122198267,"9-HETE(1-) is a HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HETE." +257428,"2-[3-ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol is a pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has a role as a metabolite. It is a member of phenols, a member of pyrazoles and a monomethoxybenzene." +135563650,4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate. +92207220,"L-O,2,3-trimethyltyrosine is a non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is an O,2,3-trimethyltyrosine, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-O,2,3-trimethyltyrosine." +12046,"2-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-)." +138756152,Alpha-C-GalCer is a neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound and a neoglycosphingolipid. +44584621,"Scoparic acid A is a diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has a role as a metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor. It is a diterpenoid, a benzoate ester, a hydroxy monocarboxylic acid, a primary alcohol and a carbobicyclic compound." +504670,"CFTRinh-172 is a thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of benzoic acids, a member of (trifluoromethyl)benzenes and a thiazolidinone." +19649,"Streptomycin is a amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class It has a role as an antimicrobial agent, an antimicrobial drug, an antibacterial drug, a protein synthesis inhibitor, a bacterial metabolite and an antifungal agrochemical. It is an antibiotic antifungal drug, an antibiotic fungicide and a member of streptomycins. It derives from a streptidine. It is a conjugate base of a streptomycin(3+)." +6454626,2-naphthyl alpha-L-fucoside is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol. +54675850,Salicylate is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid. +5344,"Sulfisoxazole is a sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug and a drug allergen. It is a member of isoxazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide." +70678745,"YM-47141 is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an EC 3.4.21.37 (leukocyte elastase) inhibitor and an antimicrobial agent. It is a cyclodepsipeptide and a macrocycle." +13895607,Verlotorin is a germacranolide isolated from Laurus nobilis L. It has a role as a metabolite. It is a germacranolide and a peroxol. +104770,Chlorate is a monovalent inorganic anion obtained by deprotonation of chloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a chloric acid. +9964,4-trifluoromethylaniline is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes. +10461942,"Beta-D-gentiobiosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It derives from a crocetin and a gentiobiose. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-)." +25195380,"Cob(I)alamin is a cobalamin in which the central cobalt atom has an oxidation state of +1. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a cob(I)alamin(1-)." +11196935,"5alpha-androst-1-ene-3,17-dione is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid." +21776156,"Muqubilone is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid." +70788973,"Beta-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide." +70697752,"(1S,3S,4R,7S,8S,11S,12S,13S,15R,20R)-7-formamido-20-isocyanoisocycloamphilectane is a tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a tetracyclic diterpenoid, an isocyanide and a member of formamides." +10303842,"Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +14159264,(E)-4-hydroxynon-2-enal dimethyl acetal is an acetal that is the methyl acetal obtained by formal condensation of the carbonyl group of (E)-4-hydroxynon-2-enal with two molar equivalents of methanol. It is an acetal and a secondary alcohol. +15127669,"Pentalenolactone D is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone D(1-)." +441290,"Rocuronium is a 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a 3alpha-hydroxy steroid, a quaternary ammonium ion, an acetate ester, a member of morpholines and a tertiary amino compound. It derives from a hydride of a 5alpha-androstane." +9880,"Cyproterone acetate is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid ester and an acetate ester. It has a role as an androgen antagonist and a progestin. It derives from a cyproterone." +72193698,"3-oxodecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxodecanedioyl-CoA." +58085295,1-decanoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as decanoyl. It is a 1-acyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1-decanoyl-sn-glycero-3-phosphate(2-). +52921635,"3-(progesterone-7alpha-yl)thiopropionic acid is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone." +86290216,"3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA." +132282520,"Cyclosporin A metabolite M1cAL is a cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and an aldehyde. It derives from a cyclosporin A metabolite M18." +5164,"SB220025 is am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an angiogenesis inhibitor and an anti-inflammatory agent. It is a member of piperidines, an organofluorine compound, an aminopyrimidine and a member of imidazoles." +46906042,3-amino-L-alanine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3. It is a conjugate base of a 3-ammonio-L-alanine(1+). It is a tautomer of a 3-amino-L-alanine. +92136142,N-hexanoylphytosphingosine 1-phosphate is a ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylphytosphingosine 1-phosphate(2-). +23615305,"Myo-inositol 1,3,4,5,6-pentakisphosphate(10-) is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a myo-inositol 1,3,4,5,6-pentakisphosphate." +15817377,"Vibsanin B is a vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root growth in rice seedlings (IC50 0.14 mM). It has a role as a plant metabolite and a plant growth retardant. It is a vibsane diterpenoid, an enone, a cyclic terpene ketone and a tertiary alcohol. It derives from a 3-methylbut-2-enoic acid." +101596917,"Beta-maaliene is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin." +196065,"7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane." +91845333,"Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-alpha-D-GlcpNAc is a mannooligosaccharide derivative that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 3 of the mannopyranosyl residue attached to the acetamidoglucose moiety has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino pentasaccharide, a member of acetamides and a mannooligosaccharide derivative." +71768115,1-oleoyl-2-O-arachidonyl-sn-glycerol is a monoglyceride that is 1-oleoyl-sn-glycerol in which the hydroxyl hydrogen at position 2 is replaced by an arachidonyl group. It is an ether lipid and a monoacylglycerol. It derives from an oleic acid. +118753251,16-epiestriol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 3-O-(beta-D-glucuronide)(1-). +1057,"Pyrogallol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite." +7058182,N-benzoyl-D-argininium-4-nitroanilide(1+) is conjugate acid of N-benzoyl-D-arginine-4-nitroanilide arsing from protonation of the side-chain guanidine function of the arginine residue. It is a conjugate acid of a N-benzoyl-D-arginine-4-nitroanilide. +9013425,"Ferimzone is a member of the class of pyrimidines that is 2-hydrazino-4,6-dimethylpyrimidine in which the two amino hydrogens are replaced by a 1-(2-methylphenyl)ethylidene group. It is used for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a member of toluenes, a hydrazone and a pyrimidine fungicide." +46873827,"N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has a role as an Escherichia coli metabolite. It is a polyprenyl glycosyl phosphate and a N-acyl-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)." +3077214,"2-(perfluorooctyl)ethyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant." +50906291,"Dichotomide III is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester." +5288364,Glycyl-AMP zwitterion is a zwitterion resulting from the transfer of a proton from the phosphate to the glycyl amino group of glycyl-AMP; major species at pH 7.3. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP. +25155335,"Macaflavanone G is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones." +11982640,"(2S)-(-)-kurarinone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone." +474540,"Procyanidin B6 is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a biflavonoid. It derives from a (+)-catechin." +6857567,D-idarate(2-) is an idarate(2-) that is the conjugate base of D-idarate(1-). It is a conjugate base of a D-idarate(1-). It is an enantiomer of a L-idarate(2-). +71296193,Aldehydo-D-kanosamine(1+) is a primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine. +107968,"S-methyl-L-thiocitrulline is an L-arginine derivative in which the guanidino NH2 group of L-arginine is replaced by a methylsufanyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a L-arginine derivative, a L-ornithine derivative, a non-proteinogenic L-alpha-amino acid and an imidothiocarbamic ester." +107911,"Ochratoxin alpha is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids." +52921992,"(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has a role as a mouse metabolite. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate." +5311497,"Vinorelbine is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly." +9810000,"Thiomarinol B is a sulfone produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a sulfone, an enoate ester and a lactam." +440221,"1,6-bis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has a role as a metabolite. It is a gallate ester and a galloyl beta-D-glucose." +91862235,?-D-Glcp-(1->2)-[?-D-Glcp-(1->6)]-beta-D-Glcp is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan. +102221562,"3-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl]-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. It derives from a 1,2-ditetradecanoyl-sn-glycerol." +11846227,"1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol is a dipalmitoyl phosphatidylglycerol in which the stereocentre of the acylated glycerol portion has R-configuration. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-)." +9380,"1,2-dimethylhydrazine dihydrochloride is a hydrochloride resulting from the reaction of 1,2,dimethylhydrazine with 2 mol eq. of hydrogen chloride. It contains a 1,2-dimethylhydrazine(2+)." +122164842,"15-oxoprostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-oxoprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-oxoprostaglandin F2alpha." +14978,Sangivamycin is a nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has a role as a protein kinase inhibitor. It derives from an adenosine. +44229302,"N,N-dipropyl-2-(pyrrolidin-1-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a pyrrolidin-1-yl group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of pyrrolidines and a tertiary amino compound." +52922072,N-oleoyl-L-glutamine is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. It is a L-glutamine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutaminate. +122198221,3-methoxytyramine sulfate zwitterion is a zwitterion obtained by transfer of a proton from the sulfate to the amino group of 3-methoxytyramine sulfate; major species at pH 7.3. It is a tautomer of a 3-methoxytyramine sulfate. +131953095,4-(beta-D-glucopyranuronosyloxy)retinoate(2-) is a retinoid glucosiduronic acid anion obtained by deprotonation of the carboxy groups of 4-(beta-D-glucopyranuronosyloxy)retinoic acid; major species at pH 7.3. It is a conjugate base of a 4-(beta-D-glucopyranuronosyloxy)retinoic acid. +12895793,24-methylenecholesteryl beta-D-glucoside is a sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a 24-methylenecholesterol. +21593535,"10-epi-juneol is a eudesmane sesquiterpenoid that is 4a-methyl-8-methylidene-decahydronaphthalene carrying additional hydroxy and isopropyl substituents at positions 1 and 2 respectively (the 1S,2S,4aS,8aS-diastereomer). It is a eudesmane sesquiterpenoid, a secondary alcohol and a homoallylic alcohol." +86289805,"(2E)-19-hydroxynonadec-2-enoic acid is an omega-hydroxy fatty acid that is 19-hydroxynonadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid." +152322,His-Pro is a dipeptide formed from L-histidine and L-proline residues. It has a role as a metabolite. It is a tautomer of a His-Pro zwitterion. +137394,"N-isovalerylsarcosine is an N-acyl-amino acid resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of sarcosine. It has a role as a human blood serum metabolite. It is a glycine derivative, a N-acyl-amino acid and a tertiary carboxamide." +56928012,"(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-)." +263244,Benzo[c]phenanthren-1-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has a role as a xenobiotic metabolite. +86289853,"Bhos#30 is an omega-hydroxy fatty acid ascaroside that is oscr#30 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#30 and a (3R)-3,17-dihydroxymargaric acid. It is a conjugate acid of a bhos#30(1-)." +135563795,"5'-hydroxy-diadenylate with a cyclic 2',3' phosphate is a linear 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate terminus; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion." +443850,3-dimethylallyl-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-). +21631107,"Beta-benzoyloxypaeoniflorin is a monoterpene glycoside with formula C30H32O13, isolated from several species of Paeoniae. It has a role as a plant metabolite, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a 4-hydroxybenzoate ester, an O-acyl carbohydrate, a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol and a monoterpene glycoside." +107423,"Hydrocortisone caproate is the 21-O-hexanoyl derivative of hydrocortisone. It is a cortisol ester, a glucocorticoid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a hexanoate ester, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a cortisol. It derives from a hydride of a pregnane." +62331,"Sudan III is a bis(azo) compound that is 2-naphthol substituted at position 1 by a 4-{[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol." +6992871,"Gly-Gly-Leu is a tripeptide composed of glycine, glycine and L-leucine residues joined in sequence. It has a role as a metabolite." +73534,"Vobtusine is an indole alkaloid fundamental parent, an alkaloid ester, a vinca alkaloid, a hemiaminal, a methyl ester and a spiro compound." +6599,Dimethyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate. +25202663,Phenylthioacetohydroximate is conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3. It is a conjugate base of a phenylthioacetohydroximic acid. +193986,Chlormerodrin ((203)Hg) is chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound. +56834067,Chartaceone A is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 6. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid. +51042204,"Plakortolide N is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols." +1388674,(S)-tetrindole(1+) is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+). +14647151,Hexadecanoyl phosphate is an acyl monophosphate in which the acyl group is specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl phosphate(2-). +122202618,"2alpha,3alpha-dihydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries two alpha-configured hydroxy groups at C-2 and C-3. It has a role as a plant metabolite." +131708358,N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-) is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine. +44260134,N-tetracosanoylsphinganine-1-phosphocholine is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 42:0. It derives from a tetracosanoic acid. +9588170,Gemifloxacin mesylate is the mesylate salt of gemifloxacin. It has a role as an antimicrobial agent and a topoisomerase IV inhibitor. It contains a gemifloxacin. +169235,Isovaleryl-L-carnitine is an O-isovalerylcarnitine that is the 3-methylbutanoyl (isovaleryl) derivative of L-carnitine. It has a role as a bone density conservation agent. It is an O-isovalerylcarnitine and a methyl-branched fatty acyl-L-carnitine. +5191289,"1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine is a member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group. It is a member of indoles, an organofluorine compound, an organochlorine compound and a primary amino compound." +151276,(4-hydroxy-3-methoxyphenyl)acetaldehyde is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite and a mouse metabolite. +9553856,"Furaltadone is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is a C-nitro compound, a member of furans, a member of morpholines and an oxazolidinone." +16134403,"Chloropeptin II is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C6 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a member of indoles, a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol." +70678550,Adenosylcobyric acid is a cobalt corrinoid that is cobyric acid having a 5'-adenosyl group attached to the central cobalt atom. It derives from a cobyric acid. It is a conjugate acid of an adenosylcobyrate. +51580080,"Tetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial drug, an antimicrobial agent, an antiprotozoal drug and a protein synthesis inhibitor. It is a zwitterion and an a tetracycline zwittterion. It is a conjugate base of a tetracycline. It is a conjugate acid of a tetracycline(1-)." +11256139,N(6)-isopentenyladenosine is a hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has a role as a cytokinin. It is a hydrocarbyladenosine and an isoprenoid. +442830,"(-)-syringaresinol O,O'-bis(beta-D-glucoside) is a beta-D-glucoside that is the 4,4'-bis(beta-D-glucosyl) derivative of (-)-syringaresinol. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It derives from a (-)-syringaresinol." +5282197,"Plaunotol is a diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has a role as an antibacterial agent, an antineoplastic agent, an apoptosis inducer, an anti-ulcer drug, a plant metabolite, a nephroprotective agent and a vulnerary. It is a primary alcohol and a diterpenoid." +135398727,Guanosine 3'-monophosphate is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-). +24434,Potassium nitrate is the inorganic nitrate salt of potassium. It has a role as a fertilizer. It is a potassium salt and an inorganic nitrate salt. +16722113,"Cob(II)yrinic acid a,c diamide is a cobyrinic acid a,c diamide. It is a conjugate acid of a cob(II)yrinic acid a,c diamide(4-)." +13981,"Basic brown 1 is a bis(azo) compound that is 1,1'-(1,3-phenylene)bis(diazene) in which both azene hydrogens are replaced by 2,4-diaminophenyl groups. A metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. Its dihydrochloride salt is also a biological dye known as Bismark brown Y. It has a role as a fluorochrome and a histological dye. It is a bis(azo) compound, a member of azobenzenes, a tetramine and a substituted aniline." +3118,"Disulfoton is an organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide." +37632,"Adinazolam is a triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant." +71464656,"2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group. It is an amino-acid betaine, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid." +6971253,3-cyano-L-alanine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine. +20264499,19-(4-hydroxyphenyl)nonadecanoic acid is a monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoate. +1018,Picolinic acid is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate. +84802,"Disperse Blue 124 is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine." +5585,"Trioxsalen is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug." +193520,Nonanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid. It derives from a nonanoic acid and a coenzyme A. It is a conjugate acid of a nonanoyl-CoA(4-). +90657121,"(-)-noscapine hemiacetal is a lactol that is (-)-noscapine [which is also known as (-)-alpha-narcotine] in which the carbonyl group of the lactone moiety has been reduced to give the corresponding lactol. It is the biosynthetic precursor of (-)-noscapine. It is a benzylisoquinoline alkaloid, a cyclic acetal, a lactol, a tertiary amino compound, an organic heterotricyclic compound, an organic heterobicyclic compound, an aromatic ether and a member of 2-benzofurans." +86289952,"(R)-3,5-bisphosphomevalonic acid is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at positions 3 and 5. It is a conjugate acid of a (R)-3,5-bisphosphonatomevalonate(5-)." +10250769,Penamecillin is a penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has a role as an antibacterial drug and a prodrug. It is a penicillanic acid ester and a semisynthetic derivative. It derives from a benzylpenicillin. +5275507,"Farnesoic acid is a methyl-branched, trienoic fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions. It has a role as a signalling molecule. It is a methyl-branched fatty acid, a trienoic fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a dodeca-2,6,10-trienoic acid." +56927922,Vanoxerine(2+) is a organic cation obtained by protonation of the two tertiary amino functions of vanoxerine It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vanoxerine. +10531760,CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid is a CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-). +123607,"Almotriptan malate is the malate salt of almotriptan. It has a role as a vasoconstrictor agent, a serotonergic agonist and a non-steroidal anti-inflammatory drug. It contains an almotriptan." +118753621,Cyclosporin A metabolite M16 is a cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1. +17288,Azetidine-2-carboxylic acid is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has a role as a plant metabolite and a teratogenic agent. It is an azetidinecarboxylic acid and an amino acid. +11201846,"Ceratamine B is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an organic heterobicyclic compound and an alkaloid." +5365770,"(E)-dec-3-en-2-ol is a fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary allylic alcohol, an alkenyl alcohol, a volatile organic compound and a fatty alcohol." +4096,"Methamidophos is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has a role as an acaricide, an agrochemical and an avicide. It is an organic thiophosphate, a phosphoramide and an organothiophosphate insecticide." +8655,"Syringaldehyde is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a hydroxybenzaldehyde and a dimethoxybenzene." +4269236,Pentachlorophenolate is a phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol. +70133,4-hydroxy-2-methylacetophenone is a member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has a role as a metabolite. It is a member of acetophenones and a member of phenols. +16219824,1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid. +256418,"2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-(acetyloxy)phenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a diester." +86289198,"1,1'-dioleyl 2,2'-dilysocardiolipin(2-) is a 2,2'-dilysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dioleyl 2,2'-dilysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dioleyl 2,2'-dilysocardiolipin." +9841926,"Rotundifuran is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a labdane diterpenoid, an acetate ester, a member of furans, a tertiary alcohol and a carbobicyclic compound." +442119,"Thienodolin is an indole alkaloid that is a thienoindole ring with carboxamide group and chlorine substituents at positions 2 and 6 respectively. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an indole alkaloid, an organosulfur heterocyclic compound, an organic heterotricyclic compound, an organochlorine compound, a monocarboxylic acid amide and an aromatic amide." +127693,"Tetracenomycin F1 is a tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin F1(1-)." +6389,Trichlorofluoromethane is a one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has a role as a refrigerant and an environmental contaminant. It is a halomethane and a chlorofluorocarbon. +21270557,"9-oxononanoate is an aldehydic acid anion that is the conjugate base of 9-oxononanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid anion, an omega-oxo fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 9-oxononanoic acid." +11966190,"All-cis-icosa-8,11,14-trienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of all-cis-icosa-8,11,14-trienoic acid. It has a role as a human metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-icosatrienoyl-CoA(4-)." +52921665,Alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-1D-myo-inositol is a glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a pentasaccharide derivative. It derives from a myo-inositol. +21327,"1,2-epoxy-3-(4-nitrophenoxy)propane is an epoxide that is oxirane substituted by a (4-nitrophenoxy)methyl group. It is an epoxide, a C-nitro compound and an aromatic ether. It derives from a 4-nitrophenol." +124202055,"Alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region." +8122,Ethyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and an octadecanoate ester. +129626743,(+)-kolavenyl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of (+)-kolavenol It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (+)-kolavenyl diphosphate(3-). It is an enantiomer of a (-)-kolavenyl diphosphate. +21820031,"8-formyl-8-demethylriboflavin 5'-phosphate is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding aldehyde. It is a flavin mononucleotide, a ribitol phosphate and an arenecarbaldehyde. It derives from a FMN. It is a conjugate acid of an 8-formyl-8-demethylriboflavin 5'-phosphate(3-)." +101764367,"(1E)-2,6-dimethylhepta-1,5-dien-1-yl formate is a formate ester resulting from the formal condensation of the E-enol tautomer of 2,6-dimethylhept-5-enal with formic acid. It is a formate ester and an olefinic compound." +52924038,2-arachidonoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:4 in which the acyl group is specified as arachidonoyl and is located at position 2. It derives from an arachidonic acid. +124202351,"(4S)-4,16-dihydroxyretinoic acid is a retinoid that is all-trans-retinoic acid which has been hydroxylated at the 4-pro-S position and at the 16 position. It is a retinoid, a monocarboxylic acid, a primary alcohol and a secondary allylic alcohol. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a (4S)-4,16-dihydroxyretinoate." +6579,"Acrylamide is a member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has a role as a carcinogenic agent, a neurotoxin, a mutagen, an alkylating agent and a Maillard reaction product. It is a N-acylammonia, a primary carboxamide and a member of acrylamides. It derives from an acrylic acid." +21630094,"Cauloside D is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin." +11954129,"8-chloro-2,7-dibenzofurandiol is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 8 and hydroxy groups at position 2 and 7. It is a member of dibenzofurans, an organochlorine compound and a polyphenol. It derives from a hydride of a dibenzofuran." +54587064,"Fruticoside G is a steroid saponin that is 4-methylstigmasta-7,24(28)-diene-21-thioic S-acid attached to an alpha-L-quinovopyranosyloxy group at position 3 (the 3beta,4alpha,5alpha,24Z stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a deoxyglucose derivative, a monosaccharide derivative, a monothiocarboxylic acid, a steroid acid and a steroid saponin." +2724480,(S)-carnitine is the (S)-enantiomer of carnitine. It is a conjugate base of a (S)-carnitinium. It is an enantiomer of a (R)-carnitine. +91828277,(3S)-3-hydroxyicosanoyl-CoA(4-) is a 3-hydroxyicosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyicoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyicosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyicosanoyl-CoA. +52926272,1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). +11217472,"3-(2-isocyanovinyl)indole is an isocyanide that is indole which is substituted at position 3 by a 2-isocyanovinyl group. The Z isomer has been isolated from a Pseudomonas species and has antibacterial properties. It is a member of indoles, an isocyanide and an olefinic compound." +442520,Strobopinin is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 6 respectively. It has a role as a plant metabolite. It derives from a (2S)-flavanone. +118987290,"N(2)-acetyl-N(6)-(1,4-dihydroxynonan-3-yl)-L-lysine is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct." +65237,"Neocuproine is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has a role as a chelator." +91825568,O-3-methylglutarylcarnitine is an O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent. It has a role as a metabolite. It derives from a 3-methylglutaric acid. +7510,3-pyridinemethanol is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol. +522341,Dodec-10-yn-1-ol is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has a role as a metabolite. It is an acetylenic compound and a primary alcohol. +73062,"Ent-kaur-16-en-19-oic acid is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-oate." +14522145,"(8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate." +5040063,"4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol is a pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has a role as an estrogen receptor agonist. It is a member of pyrazoles and a member of phenols." +1595403,Gly-Asn zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Asn. It is a tautomer of a Gly-Asn. +131204,"Pantothenol is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide." +86289780,Oscr#20 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 12-hydroxylauric acid. It is a conjugate acid of an oscr#20(1-). +473,4-methylthio-2-oxobutanoic acid is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It derives from a butyric acid and a L-methionine. It is a conjugate acid of a 4-methylthio-2-oxobutanoate. +161671,"Withanolide D is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a withanolide, an enone, a delta-lactone, a secondary alcohol, a tertiary alcohol, a 4-hydroxy steroid, a 20-hydroxy steroid, an ergostanoid and an epoxy steroid." +160434,Malate(2-) is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It derives from a succinate(2-). It is a conjugate base of a malic acid. +54672240,"Purpurester A is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of 2-benzofurans, a gamma-lactone, a member of catechols and an ether." +50994225,"Cornusalterin E is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-1,7-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone." +164701,"L-serine O-sulfate is a non-proteinogenic L-alpha-amino acid that is the O-sulfo derivative of L-serine. It is an O-sulfoamino acid, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-serine O-sulfate(1-)." +2771919,"2',4',5',7'-tetrabromofluorescein(2-) is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein." +71306348,6beta-({5-[(p-aminophenyl)imino]pentylidene}amino)penicillanic acid is penicillanic acid carrying a (p-aminophenyl)imino]pentylidene}amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten. +1489,"2,4-DB is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an aromatic ether. It is a conjugate acid of a 4-(2,4-dichlorophenoxy)butanoate." +58978532,"Perindopril(1-) is a monocarboxylic acid anion that is the conjugate base of perindopril, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a conjugate base of a perindopril." +28125539,(S)-haloxyfop-methyl is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. It derives from a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P-methyl. +5546,"Triamterene is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker." +132282048,"Jacobine N-oxide is a pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol and a spiro-epoxide. It derives from a jacobine." +117072652,"16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-)." +5850,Pentolinium ion is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion. +107738,"O-propanoylcarnitine is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has a role as an analgesic, an antirheumatic drug, a cardiotonic drug, a peripheral nervous system drug and a human metabolite. It derives from a propionic acid." +9543329,N-hydroxy-2-methylpropanamine is a member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has a role as a bacterial metabolite. It derives from a hydroxylamine and a 2-methylpropanamine. +7058075,16-hydroxyhexadecanoate is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 16-hydroxyhexadecanoic acid (also known as 16-hydroxypalmitic acid or juniperic acid). It has a role as a plant metabolite. It derives from a hexadecanoate. It is a conjugate base of a 16-hydroxyhexadecanoic acid. +1989,"Acetohexamide is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of acetophenones." +90659849,"MS-566 is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is a member of monochlorobenzenes, a thienotriazolodiazepine and a methyl ester. It is an enantiomer of a MS-417." +160717,"Questin is a dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8. It derives from an emodin. It is a conjugate acid of a questin-2-olate." +5054,Resorcinol is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol and a member of resorcinols. +56927953,"Erythromycin C(1+) is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of an erythromycin C." +9543540,"BML-210 is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It derives from a suberic acid." +5366415,"Metam-sodium is an organic sodium salt and an organosulfur insecticide. It has a role as a proherbicide, a proinsecticide, a profungicide and a pronematicide. It contains a metam(1-)." +11647495,1-oleyl-sn-glycero-3-phosphate is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. It derives from a (9Z)-octadecen-1-ol. It is a conjugate acid of a 1-oleyl-sn-glycero-3-phosphate(2-). +44602472,Benzylpenicilloyl-butylamine is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a benzylpenicillin. +42626465,"Lanthanum-139 atom is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2." +49792037,"Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0)." +44558888,"1-linolenyl-2-linoleyl-PAP is a carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. It derives from a PAP, an alpha-linolenic acid and a linoleic acid." +91861119,Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->2)-alpha-D-Glcp is a glucotriose consisting of three alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp. +12304080,Corynomycolic acid is a thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid. +26741774,"(S,R,R,R)-nebivolol(1+) is an organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,R,R,R)-nebivolol. It is an enantiomer of a (R,S,S,S)-nebivolol(1+)." +5842956,"1,4-diamino-2,3-dicyano-1,4-bis(phenylthio)butadiene is a dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by amino(phenylsulfanyl)methylidene groups. It acts as an inhibitor of MEK (mitogen activated protein kinase kinase). It has a role as a protein kinase inhibitor. It is a dinitrile, an enamine and an aryl sulfide. It derives from a hydride of a buta-1,3-diene." +16736655,"Alvaradoin E is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a C-glycosyl compound, a member of anthracenes and a polyphenol." +129626627,5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate. +3335443,4-aminobenzenesulfonate is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid. +5317844,"Alpha-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic compound and a sesquiterpene." +12136678,"Ajugalide B is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide." +86290076,"1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)." +91972230,(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate. +44229120,"Magnesium protoporphyrin(2-) is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is a conjugate base of a magnesium protoporphyrin." +72551427,"Dysolenticin H is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid." +122391231,"Alpha-bergamotenoic acid is a sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as a plant metabolite and an insecticide. It is a bridged compound, an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpenoid. It derives from an alpha-bergamotene." +5288728,Decyl beta-D-maltopyranoside is a glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. It is a glycoside and a disaccharide derivative. It derives from a beta-maltose. +6616,Camphene is a monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. It has a role as a plant metabolite and a fragrance. It is a monoterpene and a carbobicyclic compound. +91665,"Pyroquilon is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrroloquinoline and a delta-lactam." +118796936,"Alpha-L-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is a glucosamine oligosaccharide, an amino trisaccharide and a deoxy oligosaccharide derivative." +5057599,Sirius red 4B(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red 4B (acid form). It is a conjugate base of a Sirius red 4B (acid form). +49792050,"Alpha-D-Kdo-4P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae." +135563726,"(16R)-deshydroxymethyl-stemmadenine is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16R)-deshydroxymethyl-stemmadenine(1+)." +444000,Estramustine sodium phosphate is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-). +37463,4-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It derives from a histamine. +44423076,"Carboxylato-PTIO is a benzoate that is the conjugate base of carboxy-PTIO, obtained by deprotonation of the carboxy group. It is a member of benzoates and a radical anion. It is a conjugate acid of a carboxy-PTIO." +72193651,"Malvidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a malvidin and a trans-4-coumaric acid." +72715851,Beta-D-Tyvp2Me-(1->3)-beta-D-GalpNAc-OMe is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside. +25564831,"Epi-maslinic acid is a pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane." +5284514,"Acrivastine is a member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis. It has a role as a H1-receptor antagonist. It is an alpha,beta-unsaturated monocarboxylic acid, a member of pyridines, a N-alkylpyrrolidine and an olefinic compound." +11124828,1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-). +21575386,Lamellarin alpha 20-sulfate(1-) is an organosulfate oxoanion that is the conjugate base of lamellarin alpha 20-hydrogen sulfate. It is a conjugate base of a lamellarin alpha 20-hydrogen sulfate. +98037,"1,2-hexadecanediol is a glycol that is hexadecane which is substituted by hydroxy groups at positions 1 and 2. It derives from a hydride of a hexadecane." +5288783,"Calcipotriol is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as a drug allergen and an antipsoriatic. It is a member of cyclopropanes, a secondary alcohol, a triol, a hydroxy seco-steroid and a seco-cholestane." +22815452,"(S)-furalaxyl is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has S configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a L-alanine derivative. It is an enantiomer of a (R)-furalaxyl." +91666407,N-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-sn-glycero-3-phosphoethanolamine(1-). +57399053,"Inuchinenolide B is a sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, an organic heterotricyclic compound, a tertiary alcohol and a sesquiterpene lactone." +45266579,"3-oxopimeloyl-CoA(5-) is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxopimeloyl-CoA." +9949088,Propyl linoleate is a fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has a role as a bacterial metabolite. It derives from a linoleic acid. +5283144,"(5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate." +135886621,"FX1 is a member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an organochlorine compound, a thiazolidinone and a monocarboxylic acid. It derives from a 3-methyleneoxindole and a rhodanine." +49859620,"(S)-beta-macrocarpene is a sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer). It is a cyclic hydrocarbon and a sesquiterpene." +70679220,N-hexacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. +248153,(1-hydroxycyclohexyl)acetic acid is a 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. It derives from an acetic acid. +25246224,(KDO)2-lipid IVA(6-) is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)2-lipid IVA. +49791981,Dehydroascorbide(1-) is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the C-2 position; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroascorbic acid. +5460984,"Gondoate is a very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is an unsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and an icosenoate. It is a conjugate base of an (11Z)-icos-11-enoic acid." +56598865,"Egonol-2'''-methyl butanoate is a fatty acid ester obtained by the formal condensation of (S)-2-methylbutyric acid with egonol. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from a (S)-2-methylbutyric acid and an egonol. It derives from a hydride of a 1-benzofuran." +5280637,"Luteolin 7-O-beta-D-glucoside is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-)." +79033,"Pyrazolidine is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane It is a saturated organic heteromonocyclic parent, a member of pyrazolidines and an azacycloalkane." +135398619,"GDP is a purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a GDP(2-)." +25244140,Decanoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a decanoyl-CoA. +50294,"Nedocromil is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-)." +23666456,Sodium lactate is an organic sodium salt having lactate as the counterion. It has a role as a food preservative and a food acidity regulator. It is an organic sodium salt and a lactate salt. It contains a lactate. +11052745,"5-epi-alpha-selinene is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aS)-configuration. It has been isolated from termites. It has a role as an animal metabolite. It is a selinene and a member of octahydronaphthalenes." +122004,"N(4)-methylcytosine is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine." +995,"Phenanthrene is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' It has a role as an environmental contaminant and a mouse metabolite. It is an ortho-fused polycyclic arene, an ortho-fused tricyclic hydrocarbon and a member of phenanthrenes." +3082341,"(1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid." +181610,"1,2-diheptanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid." +5281943,6-geranylchrysin is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin. +23615494,20-hydroxy-leukotriene B4(1-) is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene B4. +76839,Butylphosphonic acid is a member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom. +46931110,2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate. +70678568,"2-hydroxy-6-oxohexa-2,4-dienoate is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxohexa-2,4-dienoic acid." +21133358,"N-monoacetylalkane-alpha,omega-diamine(1+) is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine." +21145142,"(R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a carboxyalkyl phosphate, an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate." +20839325,"19-HETE is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 19-HETE(1-)." +6101544,Sodium glycerol 2-phosphate is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-). +121596214,"2''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol." +23652019,"Tensyuic acid F is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid." +146672237,"3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, a member of pyrrolidin-2-ones, an oligopeptide, an indolecarboxamide, an aldehyde and a member of monofluorobenzenes." +23724979,"(R)-paliperidone palmitate is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is an enantiomer of a (S)-paliperidone palmitate." +86583370,"5'-GACCCCUG-3' RNA fragment is an RNA fragment comprised of two guanosine, one adenosine, one uridine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-C-C-C-C-U-G. It has a role as an epitope." +11954366,"Zofenoprilat arginine is an organoammonium salt obtained by combining zofenoprilat with one molar equivalent of L-arginine. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a vasodilator agent. It contains a L-argininium(1+) and a zofenoprilat(1-)." +5281024,(9Z)-octadec-9-en-12-ynoic acid is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of a crepenynate. +121225552,(S)-demethyl-4-deoxygadusol(1-) is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol. +131021,"Lychnostatin 1 is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, an acetate ester, a cyclic ketone and a secondary alcohol." +118987336,"5',6'-diamino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, a pyrimidone, a ring assembly and a N-glycosyl compound." +91849166,Beta-D-Glcp-(1->4)-D-Xylp is a disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and a beta-D-glucose. +52921804,"(19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid is an omega-6 fatty acid that is tetratriacontanoic acid having four double bonds located at positions 19, 22, 25 and 28 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoate." +71768074,"Chaetochromin A is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'S stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols." +12695,Hexafluoroacetone is a ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound. +43184365,Jeffamine monoamine is any one of a class of diblock copolymers with a structure consisting of a primary amino group attached to the end of a polyether backbone based on blocks of propylene oxide and ethylene oxide. Molecular weights are typically of the order of 600-2000. The compounds are used in protein crystallisation. It has a role as a crystallisation adjutant. +74395,"Tetrazolium violet is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has a role as a dye, an apoptosis inducer and an antineoplastic agent. It contains a tetrazolium violet(1+)." +11048796,"Fluoxastrobin is an oxime O-ether that is the O-methyl oxime of (2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone. A fungicide used for disease control of potatoes and a wide range of vegetables. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a member of pyrimidines, a dioxazine, an organofluorine compound, a member of monochlorobenzenes and a strobilurin antifungal agent." +132472346,"13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid." +11354606,"Eribulin is a fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a macrocycle, a polyether, a polycyclic ether, a cyclic ketone, a primary amino compound and a cyclic ketal. It is a conjugate base of an eribulin(1+)." +70698391,"6-[4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy]hexanoic acid is a monocarboxylic acid that is caproic (hexanoic) acid substituted at C-6 by a 4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy group. It is an aromatic ether and a monocarboxylic acid." +447364,(4-hydroxy-3-nitrophenyl)acetic acid is a monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has a role as a hapten. It is a conjugate acid of a (4-hydroxy-3-nitrophenyl)acetate. +477468,"Micafungin is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug." +3806114,"2,3-dihydroxybutanedioate is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate." +131801236,"(S,S)-3-oleoylglycero-1-phospho-1'-glycerol is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-)." +49806720,"Alectinib is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heterotetracyclic compound, a member of morpholines, a member of piperidines, a nitrile and an aromatic ketone. It is a conjugate base of an alectinib(1+)." +126843493,"2-((5-(hydroxyamino)furan-2-yl)methylene)hydrazinecarboxamide is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans." +11167,"Methyl isothiocyanate is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has a role as a fumigant, a nematicide and a lachrymator." +15993,DATP is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dATP(3-). +22328017,3-hydroxysuberic acid is a dicarboxylic acid that is suberic acid substituted at position 3 by a hydroxy group. It has a role as a metabolite. It is a dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a suberic acid. +11237762,"Lenvatinib mesylate is a methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a fibroblast growth factor receptor antagonist, an orphan drug, a vascular endothelial growth factor receptor antagonist and an antineoplastic agent. It contains a lenvatinib(1+)." +91828226,"Beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues in a linear (1->3), (1->6), (1->4) sequence. It is a glucosamine oligosaccharide and an amino oligosaccharide." +122706051,3-hydroxy-4-methyl-L-kynurenine zwitterion is zwitterionic form of 3-hydroxy-4-methyl-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-L-kynurenine zwitterion and a L-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl-D-kynurenine zwitterion. +21120958,"N-[6-(DNCP-amino)hexanoyl]-beta-D-glucosamine is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl. It is a N-acyl-beta-D-glucosamine, a C-nitro compound and a member of benzoic acids." +70678761,"Glomosporin is a cyclodepsipeptide consisting of a 3,4-dihydroxy-4-methylhexadecanoyl group attached to the amino terminus of the linear heptapeptide Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr which is cyclised head-to-tail via the 3-hydroxy group on the hexadecanoyl chain. It is an antifungal drug isolated from the barley solid culture of the fungus Glomospora sp. It has a role as an antifungal agent and a fungal metabolite. It is a peptide antibiotic, a monocarboxylic acid, a primary alcohol, a secondary alcohol, a tertiary alcohol, a cyclodepsipeptide and a lactam. It derives from a 3,4-dihydroxy-4-methylhexadecanoic acid." +5461071,Elaidate is a long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is a conjugate base of an elaidic acid. +108161,"4'-deoxy-4'-iododoxorubicin is an organoiodine compound, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-deoxy-4'-iododoxorubicinium." +92804,Hop-17(21)-ene is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane. +91825734,17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA; major species at pH 7.3. It is a conjugate base of a 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA. +24779458,1-pentadecanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a lysophosphatidylcholine 15:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a pentadecanoic acid. +440756,1-hydroxy-2-aminoethylphosphonic acid is a phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. It derives from a phosphonic acid. It is a tautomer of a (2-amino-1-hydroxyethyl)phosphonate zwitterion. +92825,"Gypsogenin is a sapogenin that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3 and an oxo group at position 23. It is a pentacyclic triterpenoid, a sapogenin, an aldehyde and a monocarboxylic acid. It derives from an oleanolic acid. It is a conjugate acid of a gypsogenin(1-)." +86289921,DH334(1+) is an organic cation that is DH334 lacking the bromide couterion. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. +52921585,N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine +6451998,L-rhamnulose 1-phosphate is a deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a L-rhamnulose. It is a conjugate acid of a L-rhamnulose 1-phosphate(2-). +442625,"Ammodendrine is a piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has a role as a plant metabolite and a teratogenic agent. It is a piperidine alkaloid, a N-acylpiperidine and a member of acetamides." +503731,"Licocoumarone is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite, an antibacterial agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an apoptosis inducer. It is a member of 1-benzofurans, a member of resorcinols and an aromatic ether. It derives from a hydride of a 1-benzofuran." +470999,"Dibekacin is a kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has a role as a protein synthesis inhibitor and an antibacterial agent. It derives from a kanamycin B." +16061112,"Prostaglandin J3 is a member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and an antineoplastic agent. It is a prostaglandins J and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin J3(1-)." +129626635,"Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide." +1988,"Acetochlor is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid amide, an organochlorine compound and an aromatic amide. It derives from a N-phenylacetamide." +22873087,"Mitoguazone hydrochloride hydrate is a hydrate that is the monohydrate of the hydrochloride salt of mitoguazone. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone hydrochloride." +64952,"N(4)-acetylsulfadiazine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines." +7048685,Sn-glycerol 1-phosphate(2-) is a glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as an archaeal metabolite. It is a conjugate base of a sn-glycerol 1-phosphate. +122391266,"N-oleoyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-oleoyl-L-phenylalanine." +11473,Nitrosobenzene is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a nitroso compound and a member of benzenes. It derives from a benzene. +25062237,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope. +92136129,"6-deoxy-6-sulfoglucono-1,5-lactone(1-) is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone." +64947,Methyl alpha-D-glucopyranoside is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is an alpha-D-glucoside and a methyl D-glucoside. +51040682,"1,30-diacetyltrichagmalin F is a limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a 2-hydroxyisobutyric acid, a tiglic acid and a trichagmalin F." +91972221,"Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->3), (1->3) and (1->2). It is a glucosamine oligosaccharide and an amino tetrasaccharide." +50200,"Mollicellin C is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, an aromatic ether, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol and an aromatic ketone." +132282534,"(4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid." +89516,"1,5-dimethyltetralin is a member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5, It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin." +2583,"Carteolol is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+)." +23427220,"Cystodytin G is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a tiglic acid." +121232643,"Hexahomomethionine S-oxide is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfoxide and a sulfur-containing amino acid. It derives from a hexahomomethionine." +71297894,"Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide." +20848938,"3-hydroxysebacate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid. It is a 3-hydroxysebacate, a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It is a conjugate base of a 3-hydroxysebacic acid." +11243710,"Omega-hydroxygeranylgeraniol is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of geranylgeraniol. It is a diterpenoid, a glycol and a polyprenol. It derives from an (E,E,E)-geranylgeraniol." +139291708,"Viguilenin is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has a role as a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound, a cyclic hemiketal, a bridged compound, a gamma-lactone, a carboxylic ester, a secondary alcohol and a germacranolide." +439926,N(6')-acetylkanamycin B is an N(6')-acetylkanamycin derived from kanamycin B. It derives from a kanamycin B. It is a conjugate base of a N(6')-acetylkanamycin B(4+). +6930705,"3-(2-hydroxyphenyl)propanoate is a monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid. It has a role as a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite, a human xenobiotic metabolite and a plant metabolite. It derives from a propionate. It is a conjugate base of a 3-(2-hydroxyphenyl)propanoic acid." +126456476,(R)-2-(phosphonomethyl)malate(3-) is a dicarboxylic acid anion obtained by deprotonation of the two carboxy and one of the phosphonate OH groups of (R)-2-(phosphonomethyl)malic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dicarboxylic acid anion and an organophosphonate oxoanion. It is a conjugate base of a (R)-2-(phosphonomethyl)malic acid. +6426042,"1,2-diguaiacylpropane-1,3-diol is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has a role as a plant metabolite. It is a member of propane-1,3-diols and a member of guaiacols." +45266852,"2-iminio-3-(7-chloroindol-3-yl)propionate is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 7-chloro-alpha,beta-didehydrotryptophan. It is a conjugate acid of a 2-imino-3-(7-chloroindol-3-yl)propionate(1-). It is a tautomer of a 7-chloro-alpha,beta-didehydrotryptophan." +11335328,"16-epivellosimine is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has a role as a plant metabolite. It is an aldehyde, an indole alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a sarpagan." +86289146,1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-). +7010542,"Gamma-Glu-Gln(1-) is a peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Gln." +12592,Tetracosane is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component. +46173949,"6'-oxoparomamine is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. It is an aminoglycoside, a primary amino compound, a triamine and an aldehyde. It derives from a paromamine. It is a conjugate base of a 6'-oxoparomamine(3+)." +70678605,Chondroitin 6'-sulfate anion is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 6'-sulfate; major species at pH 7.3. It derives from a chondroitin D-glucuronate anion. It is a conjugate base of a chondroitin 6'-sulfate. +122198279,"Leukotriene C3(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene C3." +71768110,"5'-CTGCAGAATTCTGGTACCA-3' is a single-stranded DNA oligonucleotide comprised of five deoxyadenosine, five deoxycytidine, five thymidine and four deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCAGAATTCTGGTACCA." +71768138,1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine. +439437,Threo-5-hydroxy-L-lysine is a 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-D-lysine. +70680376,N-heptacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadedcasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. +16066475,"Ascr#2 is a hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#3, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a methyl ketone and a hydroxy ketone ascaroside. It derives from a (5R)-5-hydroxyhexan-2-one." +169371,4-aminofolic acid is a dicarboxylic acid. It has a role as a mutagen and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It derives from a folic acid. +86957,3-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. +11413522,"3-acetamino-6-isobutyl-2,5-dioxopiperazine is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has a role as a metabolite and an antineoplastic agent." +53239764,Soyasapogenol B 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol B 3-O-beta-glucuronide. +24180719,"PLX-4720 is a pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine, a sulfonamide, a difluorobenzene, an organochlorine compound and an aromatic ketone." +18998026,"3-aminoisobutyrate is a beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a 3-aminoisobutyric acid and a 3-aminoisobutanoic acid zwitterion." +71627286,"1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate." +35023007,11beta-prostaglandin F2alpha ethanolamide is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha. +7067784,3alpha-hydroxyglycyrrhetinate is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxyglycyrrhetinic acid. +25200570,[5-(ammoniomethyl)-3-furyl]methyl phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl phosphate. +25243916,9-(alpha-D-glucosyl)-trans-zeatin is an N-glycosylzeatin that is trans-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine. +102571781,"20-hydroxylipoxin A4 is a member of the class of lipoxins that is lipoxin A4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a lipoxin, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin A4. It is a conjugate acid of a 20-hydroxylipoxin A4(1-)." +49831947,"(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an acetate ester and a member of catechols." +91853333,Beta-D-Glcp-(1->5)-D-Xylf is a glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a D-xylofuranose. +129011091,"Lithocholate 3-O-(beta-D-glucuronide)(2-) is a steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a lithocholic acid 3-O-(beta-D-glucuronide)." +90659084,"(2E,4E)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,4E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,4E)-tetradecadienoyl-CoA." +70679209,N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine and a sphingomyelin 39:1. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid. +134160290,"Ins3P-(3P->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is a tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. It derives from a myo-inositol." +69421,Hexadecanamide is a fatty amide that is the carboxamide derived from palmitic acid. It has a role as a metabolite. It derives from a hexadecanoic acid. +5280953,"Harmine is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman." +13935024,9-ribosylzeatin is an N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group. It has a role as a cytokinin. It is a N-glycosylzeatin and a member of adenosines. It derives from a N-ribosyl-N(6)-isopentenyladenine. +5280970,"(Z)-1,3-dichloropropene is the (Z)-isomer of 1,3-dichloropropene. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene." +126843518,O-succinyl-L-serinate(1-) is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of an O-succinyl-L-serine. +91666352,"Formononetin 7-O-rutinoside is a 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has a role as a plant metabolite. It is a rutinoside, a disaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin." +5460761,"2-aminoethanesulfonate is a 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a taurine." +5256512,"[bis(2-hydroxyethyl)ammonio]acetate is a bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a N,N-bis(2-hydroxyethyl)glycine." +440835,"(2R,3S,4S)-leucodelphinidin is a flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has a role as a metabolite. It is a flavan-3,3',4,4',5,5',7-heptol, a leucoanthocyanidin and a (2R,3S,4S)-leucoanthocyanidin. It derives from a (+)-gallocatechin." +24139,"Chitin is an aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an aminoglycan and a N-acylglucosamine." +86583437,12-hydroxyoctadecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has a role as a plant metabolite. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-hydroxyoctadecanoyl-CoA(4-). +51351684,"5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-dihydro-2(3H)-furanone is a butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound." +25244009,"1-phosphonato-alpha-D-galacturonate(3-) is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-galacturonic acid." +6036,D-galactopyranose is a galactopyranose having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactose and a galactopyranose. +167865,Desferrioxamine E(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has a role as a siderophore. It is a conjugate base of a desferrioxamine E. +131953101,"(R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-) is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-)." +73110,"Rebeccamycin is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is a N-glycosyl compound, an indolocarbazole, an organochlorine compound and an organic heterohexacyclic compound." +60961,"Adenosine is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It derives from an adenine." +129626787,"DTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is a conjugate base of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose." +135922733,"Adenosylcobinamide guanosyl diphosphate is a cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is a member of adenosines, a guanosine 5'-phosphate and a cobalt corrinoid. It is a conjugate acid of an adenosylcobinamide guanosyl diphosphate(1-)." +71752411,O-[(5Z)-tetradecenoyl]-L-carnitine is an O-tetradecenoyl-L-carnitine in which the acyl group is specified as (5Z)-tetradecenoyl. It has a role as a human metabolite. It derives from a cis-tetradec-5-enoic acid. +8478,"Benzethonium chloride is a (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has a role as an antiseptic drug, a disinfectant, an antibacterial agent, an antiviral agent and an antifungal agent. It is a quaternary ammonium salt, a chloride salt and an aromatic ether." +56927921,"Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a glucosamine oligosaccharide, a mannooligosaccharide derivative and a N-glycan derivative." +46878530,1-butylpyrraline is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group. +53477502,"17(R)-HDoHE is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 17(R)-HDoHE(1-). It is an enantiomer of a 17(S)-HDoHE." +70681,Tetrabutylammonium chloride is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is a tetrabutylammonium salt and an organic chloride salt. +523497,"Veratryl alcohol methyl ether is a dimethoxybenzene that is the methyl ether derivative of veratryl alcohol. It derives from a (3,4-dimethoxyphenyl)methanol." +24208700,(S)-miconazole nitrate is an organic nitrate salt prepared from equimolar amounts of (S)-miconazole and nitric acid. It contains a (S)-miconazole. It is an enantiomer of a (R)-miconazole nitrate. +151014,"Isopentadecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate." +45480613,"Glutathione amide disulfide is the disulfide arising by oxidative dimerisation of glutathione amide. It is a glutathione derivative, an organic disulfide and a carboxamide. It is a tautomer of a glutathione amide disulfide dizwitterion." +71581065,"1-archaetidyl-1D-myo-inositol 3-phosphate is a glycerophosphoinositol phosphate that is 1-archaetidyl-1D-myo-inositol bearing an additional phospho substituent at position 3. It is an ether lipid and a glycerophosphoinositol phosphate. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-1D-myo-inositol 3-phosphate(3-)." +5281606,"Chlorflavonin is a dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has a role as an Aspergillus metabolite and an antifungal agent. It is a trimethoxyflavone, a dihydroxyflavone and a member of monochlorobenzenes." +145944430,"Tauroursocholate is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a tauroursocholic acid." +50909895,"DTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose is a dTDP-4-acetamido-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-)." +70678544,UDP-N-acetyl-D-mannosaminouronic acid is a UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has D-configuration. It derives from a N-acetyl-D-mannosaminouronic acid. It is a conjugate acid of an UDP-N-acetyl-D-mannosaminouronate(3-). +6327894,"4-amino-1-methylimidazole-5-carboselenoamide is a member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, an aromatic amine and an organoselenium compound." +57339185,"[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It derives from a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It is a conjugate acid of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-)." +137333725,"(2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a monomethoxybenzene, a member of phenols and a secondary alcohol. It has a role as a plant metabolite. It derives from a ferulic acid and a guaiacylglycerol." +46931157,"Alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc4P-(1->6)-alpha-D-GlcNAc is an amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide." +543855,22-tricosenoic acid is a tricosenoic acid having a double bond at position 22. It has a role as a metabolite. It derives from a hydride of a tricosanoic acid. +24898463,"Colossolactone V is a tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a dicarboxylic acid monoester and a methyl ester. It derives from a hydride of a lanostane." +448151,"2,3-bis-O-phytanyl-sn-glycerol 1-phosphate is a glycerophospholipid that is sn-glycerol 1-phosphate carrying two O-phytanyl groups at positions 2 and 3. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-)." +4784,Phenylmethanesulfonyl fluoride is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid. +644109,"Palmitoyl-CoA is a long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA, a palmitoyl bioconjugate, an 11,12-saturated fatty acyl-CoA and a 3-substituted propionyl-CoA. It derives from a coenzyme A, a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a palmitoyl-CoA(4-)." +11705814,Sn-3-O-(geranylgeranyl)glycerol 1-phosphate is a 3-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-). It is an enantiomer of a sn-1-O-(geranylgeranyl)glycerol 3-phosphate. +37766,Chrysen-6-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite. +16759324,"(11Z,14Z)-icosadienamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with ammonia. It derives from an (11Z,14Z)-icosadienoic acid." +5284583,"Levetiracetam is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic." +11953877,"3-hydroxy-3-methyl-2-oxopentanoate is the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a 2-oxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a branched-chain saturated fatty acid anion. It derives from a valerate. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxopentanoic acid." +24873746,"Achilleol B is a tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is a tricyclic triterpenoid and a member of octahydronaphthalenes." +5231966,"Prolinium is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of a proline." +10176360,"Caffeic acid quinone is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid." +118796906,"O-[(3R,11Z,14Z)-3-hydroxyicosadienoyl]carnitine is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite." +53477610,"Globosterol is a 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined. It has a role as a Chaetomium metabolite. It is a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 3beta-sterol." +93858,"Tosufloxacin tosylate is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a tosufloxacin(1+), a (S)-tosufloxacin tosylate and a (R)-tosufloxacin tosylate." +70698329,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, an amino trisaccharide and an oligosaccharide sulfate." +5280450,"Linoleic acid is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has a role as a plant metabolite, a Daphnia galeata metabolite and an algal metabolite. It is an omega-6 fatty acid and an octadecadienoic acid. It is a conjugate acid of a linoleate." +16127841,"Notoamide D is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has a role as a mycotoxin. It is a dipeptide, an organic heterohexacyclic compound, a notoamide and an aminal." +440516,"(S)-NADHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate base of a (S)-NADHX(1+). It is a conjugate acid of a (S)-NADHX(1-)." +20843361,Pentylglucosinolate is an alkylglucosinolate that is the conjugate base of pentylglucosinolic acid. It is a conjugate base of a pentylglucosinolic acid. +132282474,Oscr#3(1-) is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is a conjugate base of an oscr#3. +15719509,"Heme o is a heme. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor." +5282448,"Fondaparinux is a synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate. It has a role as an anticoagulant. It is an amino sugar, an oligosaccharide sulfate and a pentasaccharide derivative. It derives from a normethylfondaparinux. It is a conjugate acid of a fondaparinux(10-)." +16736465,"Alvaradoin K is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid." +50906078,"6-C-[2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosylluteolin is a flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a disaccharide derivative, a flavone C-glycoside and a tetrahydroxyflavone. It derives from a luteolin." +59040790,Oleoylcholine is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. It derives from an oleic acid. +643539,"Vedelianin is a stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a stilbenoid, an organic heterotricyclic compound, a member of resorcinols and a cyclic ether." +10077008,"Curtisian B is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a (3-phenylpropanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a 3-phenylpropionate ester, a member of phenols and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene." +21903181,Diethanolammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has a role as a protic solvent. It is an ionic liquid and an organoammonium salt. It contains a nitrate. +11966164,"3-methylbut-3-enoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A." +456468,D-norleucine is the D-enantiomer of 2-aminohexanoic acid. It is an enantiomer of a L-norleucine. It is a tautomer of a D-norleucine zwitterion. +53731415,"(R)-3,4-dihydroxy-2-oxobutanoic acid is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). It is a 2-oxo monocarboxylic acid, a dihydroxy monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoic acid." +90659798,Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid. +89683805,"Enasidenib is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is an aminopyridine, an organofluorine compound, a secondary amino compound, a tertiary alcohol, a member of 1,3,5-triazines and an aromatic amine." +122391278,"(4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid." +25202402,"Dotriacontanoate is an ultra-long-chain fatty acid anion that is the conjugate base of dotriacontanoic acid (lacceroic acid), obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It derives from a 3-oxodotriacontanoyl-CoA(4-). It is a conjugate base of a dotriacontanoic acid." +132282135,"Oscr#16(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#16." +56834170,(+-)-chartaceone F is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone. +519361,"(5xi,7xi,10xi)-eudesma-4(14),11-diene is a selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has a role as a plant metabolite." +97627,9-riburonosyladenine is a purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. It derives from an adenine. It is a conjugate acid of an adenin-9-yl riburonosate(1-). +91851614,"Alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-alpha-D-GlcpNAc-(1->6)-alpha-D-Manp is an amino tetrasaccharide consisting of alpha-D-mannopyranosyl, beta-D-mannopyranosyl, 2-acetamido-alpha-D-glucopyranosyl and alpha-D-mannopyranosyl residues joined in sequence by (1->2), (1->3) and (1->6) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides." +42626460,"Scandium-45 atom is the stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2." +12315252,"(+)-alpha-santalene is a sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is a sesquiterpene and a bridged compound." +9947823,"9-cis-retinol is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration." +3080578,"3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate. It derives from a hydride of a 5beta-cholestane." +467782,"Multicaulin is a diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and an aromatic ether." +70788981,"Alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide comprising alpha-sialyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine linked in a (2->6) and (1->4) sequence. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +1094,"3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid." +12366,Ethyl hexadecanoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol. It has a role as a plant metabolite. It is a hexadecanoate ester and a long-chain fatty acid ethyl ester. +70697923,"Pyripyropene J is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of pyridines, a sesquiterpenoid and an acetate ester." +49791970,L-erythrulose 1-phosphate(2-) is dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-erythrulose 1-phosphate. It is an enantiomer of a D-erythrulose 1-phosphate(2-). +72022,"Perindoprilat is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative." +5897,"2-acetamidofluorene is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an epitope. It derives from a hydride of a fluorene." +53262369,Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +86666680,"Cyclosporin A metabolite M1A is a cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has a role as a drug metabolite. It is a cyclosporin A derivative and an alpha,beta-unsaturated monocarboxylic acid. It derives from a cyclosporin A metabolite M17." +20848976,"7-oxolithocholate is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid." +6890,"Gramine is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+)." +71581189,"(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA." +25244208,Beta-D-glucose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 1-phosphate. +91746150,"1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine." +3086041,"7-oxoglycolithocholic acid is a bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a glycolithocholic acid. It is a conjugate acid of a 7-oxoglycolithocholate." +86289663,Ascr#12 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of an ascr#12(1-). +9832595,"Beta-casomorphin-7 (human) is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a serotonergic antagonist, a human metabolite and an EC 3.4.21.36 (pancreatic elastase) inhibitor. It is a conjugate acid of a beta-casomorphin-7 (human)(1-)." +70678585,Cobalt-precorrin-5B(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B. +1046,"Pyrazinecarboxamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide." +91860936,"Alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc." +23724663,"Formononetin 7-O-glucoside-6''-O-malonate is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin." +10459657,"Eriosemaone C is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane." +12686027,"2,2-dimethyl-3,6,9,12,15-pentaoxa-2-silahexadecane is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol." +91826532,1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tridecanoyl and undecanoyl respectively. It derives from a tridecanoic acid and an undecanoic acid. +54687215,"SPF-32629A is a carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone and a monohydroxypyridine." +15942308,Ferrous ammonium sulfate hexahydrate is a hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous). +49852396,Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a galactosamine oligosaccharide. +135409453,"Tegaserod is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug." +49852329,6-methoxy-2-octaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones. +441063,"2'-norberbamunine is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamunine." +5459971,(R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a carboxylic ester and a (3R)-3-hydroxybutanoic acid oligomer. It derives from a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate. +118987295,"1,2-dihexadec-9-enoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite." +71627161,"(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA." +9547705,"Bisnorcholic acid is a bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a bile acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid." +9020,Sodium succinate (anhydrous) is a sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It contains a succinate(2-). +86289500,Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide. +75277391,N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has a role as a bacterial metabolite. It is a L-glutamic acid derivative and a tricarboxylic acid. It is a conjugate acid of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-). +443496,DTDP-4-dehydro-6-deoxy-D-galactose is a TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-D-galactose(2-). +65280,"N-acetylsulfamethoxazole is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide." +70697746,"N-methylfluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is an aminoglycoside, a lactam and a macrocycle. It derives from a fluvirucin A1." +135398624,GDP-alpha-D-glucose(2-) is a GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is a GDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a GDP-alpha-D-glucose. +440123,Oleandomycin 2'-O-phosphate is the 2'-O-phospho derivative of oleandomycin. It derives from an oleandomycin. It is a conjugate acid of an oleandomycin 2'-O-phosphate(1-). +5497113,"Arachidonoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid. It is an unsaturated fatty acyl-CoA, an arachidonoyl bioconjugate, a bioconjugate and an arachidonic acid. It is a conjugate acid of an arachidonoyl-CoA(4-)." +15376,"Vincamine is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It derives from an eburnamenine." +71073,"1,2-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is a member of 1,2-benzoxazoles and a mancude organic heterobicyclic parent." +135193,N(gamma)-nitro-L-arginine methyl ester hydrochloride is a hydrochloride obtained by combining N(gamma)-nitro-L-arginine methyl ester with one equivalent of hydrochloric acid. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(gamma)-nitro-L-arginine methyl ester(1+). +5509,"Tolmetin is a monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a member of pyrroles, a monocarboxylic acid and an aromatic ketone. It is a conjugate acid of a tolmetin(1-)." +164623,"2-hydroxy-3-methylpentanoic acid is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate." +122391273,2-aminoethyl beta-D-glucosiduronic acid is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide derivative beta-D-glucopyranuronic acid. It is a beta-D-glucoside and a monosaccharide derivative. +24865463,"3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-distearoyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae." +396685,"Ma'ilione is a sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has a role as an algal metabolite and a marine metabolite. It is an organobromine compound, a spiro compound, an olefinic compound, a sesquiterpenoid and a secondary alcohol." +91848245,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[3-O-sulfo-beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino pentasaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc and a beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc." +135398555,10-formyltetrahydrofolate(2-) is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 10-formyltetrahydrofolic acid. +91972204,"Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide." +91848657,Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-2-deoxy-beta-D-glucopyranose moiety. It is an amino tetrasaccharide and a member of acetamides. +71464643,"Met-Ala-Asp is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid." +6991978,N(6)-acetyl-L-lysine zwitterion is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine. +131801212,Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside. +70697729,"22alpha-methoxy-3-beta-O-{beta-D-Xylp(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp-(1->4)-beta-D-Glcp}-furost-3beta,26-diol 26-O-beta-D-Glcp is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It derives from a hydride of a furostan." +9548797,Cholanic acid is a steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24. +90116260,"5-(beta-D-glucosylmethyl)cytosine is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine." +9548691,3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. It derives from a succinate(2-). It is a conjugate base of a 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. +643995,Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha It has a role as an epitope. +24778951,1-[(9Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid. +52924900,"1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion." +53477570,"N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether, a member of indoles and a monocarboxylic acid amide." +14353914,Lysidine zwitterion is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met. +118796929,"18-oxoresolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 18-oxoresolvin E1." +22049997,"PH 797804 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of benzamides, an organofluorine compound, a pyridone, an organobromine compound and an aromatic ether." +86289443,Aklanonate(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of an aklanonate. +11742055,"Ochrocarpin C is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol." +45480610,Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp. +105024,L-selenomethionine is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion. +13462116,12(S)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. It is a fatty acid methyl ester and a hydroperoxy fatty ester. It derives from a methyl arachidonate and a 12(S)-HPETE. It is an enantiomer of a 12(R)-HPETE methyl ester. +131708332,"HP_dp02_0006 is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide." +44343825,N-oleoylethanolamine phosphate is a N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. It derives from an oleic acid. +71668334,"1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-)." +118796864,N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-). +50900145,"1,2-dehydro-2,3-secofriedelan-3-oic acid is a tetracyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a monocarboxylic acid." +12309316,"Dolabradiene is a carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer). It has a role as a plant metabolite. It is a carbotricyclic compound, a diterpene and an olefinic compound." +70698356,D-gamma-glutamyl-D-glutamate(2-) is a peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is a conjugate base of a D-gamma-glutamyl-D-glutamic acid. +637760,Chalcone is a member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has a role as a plant metabolite. It is a member of styrenes and a member of chalcones. +102967,"2,4,5-trimethyl-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite." +25180897,"Dorsilurin H is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane." +71464576,2-thio-N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine. +21117850,"Homoeriodictyol chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcone." +5717,"Zafirlukast is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist." +53962883,"Ala-Asn-Asn-Pro is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline." +56927829,"N-methylquipazine dimaleate is a maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a prodrug and a serotonergic agonist. It contains a N-methylquipazine." +8892,"Hexanoic acid is a C6, straight-chain saturated fatty acid. It has a role as a human metabolite and a plant metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a hexanoate." +72715795,"Pikromycin(1+) is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pikromycin." +21171,(S)-canadine is the (S)-enantiomer of canadine. It has a role as a plant metabolite. It derives from a (S)-nandinine. It is an enantiomer of a (R)-canadine. +118797944,N-tetracosanoyl-14-methylhexadecasphinganine is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid. +25755602,"5(S),8(R)-DiHODE is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-)." +5921,"N-nitrosodiethylamine is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent." +86289489,Oryzalexin D is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite. +6927056,(S)-nefopam(1+) is an organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+). +40632,"Pirfenidone is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic." +54671998,Cordysinin C is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a hydride of a beta-carboline. +6450826,"Pethoxamide is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is an olefinic compound, an organochlorine compound, an ether and a monocarboxylic acid amide." +44176411,"SNIR1(1-) is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion." +700653,N-acetyl-L-tryptophan is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has a role as a metabolite. It is a L-tryptophan derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-tryptophanate. It is an enantiomer of a N-acetyl-D-tryptophan. +131379,"Cercosporamide is a member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii. It has a role as an antifungal agent, a phytotoxin, a fungal metabolite and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of dibenzofurans, a polyphenol, a monocarboxylic acid amide and a methyl ketone." +6994316,Methionine sulfone zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfone. +64142,Nelfinavir mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It contains a nelfinavir(1+). +101416498,"Tripfordine C is a sesquiterpene alkaloid with formula C36H45NO17, that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid." +441118,"2,3-dihydroxy-DDT is a chlorocatechol and a member of monochlorobenzenes. It has a role as a mouse metabolite. It derives from a DDT." +20151193,Oxalurate is the conjugate base of oxaluric acid; major species at pH 7.3. It is a conjugate base of an oxaluric acid. +6207,"Ethylene glycol bis(2-aminoethyl)tetraacetic acid is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether." +6030,"Uridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-monophosphate(2-)." +11966193,(R)-3-hydroxyoctanoyl-CoA is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It derives from an octanoyl-CoA and a (R)-3-hydroxyoctanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctanoyl-CoA(4-). +440390,"2,3-diketogulonic acid is a carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has a role as an Escherichia coli metabolite. It is a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid, an alpha-diketone and a carbohydrate acid. It is a conjugate acid of a 2,3-diketogulonate." +76963410,(R)-fenticonazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It contains a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole nitrate. +8405,"Isoquinoline is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines." +50909799,Achromobactin is a citrate siderophore possessing four carboxylate groups suitable for iron coordination. It has a role as a siderophore. It is a conjugate base of an achromobactin free acid. +91828197,"UK 63598 is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide, a hydroxyquinoline, a dithioacetal, a peptide antibiotic and a cyclodepsipeptide." +145712526,"(S)-3-(indol-3-ylmethyl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-1-one is a member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine." +5280711,"13,14-dihydro-15-oxo-prostaglandin E2 is the 13,14-dihydro derivative of 15-oxo-prostaglandin E2. It derives from a prostaglandin E2. It is a conjugate acid of a 13,14-dihydro-15-oxo-prostaglandin E2(1-)." +1502076,(3R)-3-amino-4-hydroxybutanoic acid is a beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is a beta-amino acid and a hydroxy monocarboxylic acid. +72193766,"(2E,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z)-icosatrienoyl-CoA(4-)." +49852350,"N,N-dihydroxy-L-isoleucine is an N,N-dihydroxy amino acid that is derived from L-isoleucine. It is a N,N-dihydroxy-alpha-amino acid and a L-isoleucine derivative. It is a conjugate acid of a N,N-dihydroxy-L-isoleucinate." +91857854,"Alpha-D-Glcp-(1->3)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose." +5282071,"Ascomycin is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, an ether, a lactol and a secondary alcohol." +53356670,Beta-alanyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA. +20849029,"Isoursodeoxycholate is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid." +138911103,"Lys-Glu-Thr is a tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. It derives from a L-lysine, a L-glutamic acid and a L-threonine." +71464558,(9Z)-3-hydroxyoctadecenoylcarnitine is an O-acylcarnitine having (9Z)-3-hydroxyoctadecenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine. +79050,1-monomyristoylglycerol is a 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has a role as a Caenorhabditis elegans metabolite. It is a 1-monoglyceride and a tetradecanoate ester. +86289958,Agrocinopine D is a member of the class of agrocinopines that consists of two D-glucose units joined via a (2<->2)-phosphodiester linkage. It has a role as a plant metabolite. It is an agrocinopine and a D-glucopyranose. +21636776,2-deoxy-D-ribonate is a member of the class of ribonates that is the conjugate base of 2-deoxy-D-ribonic acid. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribonic acid. +550690,"Filicinic acid is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has a role as a metabolite. It is an enol and an enone. It derives from a phloroglucinol." +3660729,"Milling yellow 3G (free acid) is an arenesulfonic acid that is 5-chloro-2-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, 4-(tosyloxy)phenyldiazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The monosodium salt is the biological stain 'Milling yellow 3G'. It has a role as a histological dye. It is an arenesulfonic acid, a member of azobenzenes, a heteroaryl hydroxy compound, a member of pyrazoles, a tosylate ester and a member of monochlorobenzenes. It is a conjugate acid of a Milling yellow 3G(1-)." +45480608,"Alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is a branched amino pentasaccharide consisting of a tetrasaccharide chain of alpha-D-glucose, alpha-L-rhamnose, N-acetyl-beta-D-glucosamine and alpha-L-rhamnose residues linked sequentially (1->4), (1->3) and (1->2), to the non-reducing rhamnose residue of which is also linked (1->3) a further alpha-L-rhamnose residue. Derived from the Shigella liposaccharide O-antigen, it shows antigenic properties. It has a role as an antigen." +9568613,"Esomeprazole magnesium is a magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains an esomeprazole(1-)." +6869,Phenoxymethylpenicillin is a penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a penicillin allergen and a penicillin. It is a conjugate acid of a phenoxymethylpenicillin(1-). +91666364,Heparosan L-iduronic acid zwitterion is a zwitterion derived from heparosan L-iduronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan L-iduronic acid. +119058185,"13-hydroxytetradecanoate is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13-hydroxytetradecanoic acid." +5460294,L-aspartate(1-) is an aspartate(1-) that is the conjugate base of L-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is an aspartate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-aspartic acid. It is a conjugate acid of a L-aspartate(2-). It is an enantiomer of a D-aspartate(1-). +86290074,"3,6-anhydro-L-galactonate is a carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a marine metabolite. It derives from a L-galactonate." +134160384,"(1->4)-3,6-bis(phospho)-alpha-D-glucan polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate OH groups of (1->4)-3,6-bis(phospho)-alpha-D-glucan; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer." +160617,"Orotidine 5'-phosphate is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-)." +52950915,"Nigrasin E is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol." +71627253,"FMN-L-threonine is a L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. It is a flavin mononucleotide, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a FMN." +137388,"6,6'-bieckol is a phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions 2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated from an edible marine brown alga Ecklonia cava and exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an anti-HIV-1 agent. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol." +5312889,"12-oxo-trans-10-dodecenoic acid is a monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has a role as a plant hormone. It is a medium-chain fatty acid, a straight-chain fatty acid, a monounsaturated fatty acid and an oxo fatty acid. It derives from a trans-10-dodecenoic acid." +44575672,"Halistanol sulfate G is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid G. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It contains a halistanol sulfate G(3-)." +53483955,"Asnipyrone A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4,a methyl group at position 3 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite." +15942889,"(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration. It is a conjugate acid of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)." +23938,"Palladium is chemical element (nickel group element atom) with atomic number 46. It is a nickel group element atom, a platinum group metal atom and a metal allergen." +9807563,All-trans-retinyl linoleate is a fatty acid ester formed between linoleic acid and all-trans-retinol. It derives from an all-trans-retinol and a linoleic acid. +5362129,"Ramipril is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide and an ethyl ester." +6185,"Strophanthidin is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide." +136047354,"Coenzyme F390-G is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate." +44155973,"Juglanin B is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol." +6604124,"(S)-lorglumide is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide." +2723,"4-chloro-3,5-dimethylphenol is a member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores. It has a role as an antiseptic drug, a disinfectant and a molluscicide. It is a member of phenols and a member of monochlorobenzenes. It derives from a 3,5-xylenol." +439771,3-chloro-D-alanine is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion. +53239800,"Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide." +24873932,"Platensic acid methyl ester is a polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage and a methyl ester. It derives from a platensic acid." +70697773,"Secoaggregatalactone A is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, a ketone, a secondary alcohol and a secondary alpha-hydroxy ketone." +24778643,1-tetradecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It derives from a (15Z)-tetracosenoic acid. +101544,Cytidine 2'-phosphate is a cytidine phosphate compound having the phosphate group at the 2'-position. It is a pyrimidine ribonucleoside 2'-monophosphate and a cytidine phosphate. It is a conjugate acid of a cytidine 2'-phosphate(2-). +54689455,L-ascorbic acid 6-phosphate is an aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid. It derives from a L-ascorbic acid. It is a conjugate acid of a L-ascorbate 6-phosphate(3-). +90659786,Iron(III) vibrioferrin is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-). +10372073,Strychnogucine A is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid and a ring assembly. +5460401,N-acetyl-D-glucosaminic acid is the N-acetyl derivative of D-glucosaminic acid. It derives from a D-gluconic acid. It is a conjugate acid of a N-acetyl-D-glucosaminate. +86290092,"12-HPE(8,10,14)TrE is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at position 12. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It is a conjugate acid of a 12-HPE(8,10,14)TrE(1-)." +11966129,Feruloyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. It derives from a coenzyme A and a ferulic acid. It is a conjugate acid of a feruloyl-CoA(4-). +25245674,"N(2)-(3-carboxylatopropionyl)-L-arginine(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a N(2)-succinyl-L-arginine." +50986256,Dinoflagellate luciferin(1-) is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-). +57339242,L-threonyl-AMP(1-) is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-threonyl-AMP. +5231296,"Clenbuterol(1+) is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of a clenbuterol." +12121,3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from an acetic acid. +3899,"Leflunomide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes." +11511,"2,4-dimethylhexane is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane." +11173366,"(S)-modafinil is a 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of an armodafinil." +444732,Trichostatin A is a trichostatin and a hydroxamic acid. It has a role as a bacterial metabolite. It derives from a (R)-trichostatic acid. +5280662,"Dehydrovomifoliol is a fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. It is a fenchane monoterpenoid and an enone." +123132012,"Benzoylhypaconine is a diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a xenobiotic, a rat metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a triol and a tertiary amino compound. It derives from a hydride of an aconitane." +129626805,"2-[(15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite." +7452,"1,3-dinitrobenzene is a dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has a role as a neurotoxin." +71581165,(R)-3-hydroxydecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxydecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydecanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxydecanoyl-CoA. +46174031,Lividomycin B is a member of the class of lividomycins that is paromomycin in which the 2-amino-2-deoxyglucopyranosyl moiety is lacking the hydroxy group at position 3. It has a role as a metabolite. It derives from a paromomycin. +57330529,Kaempferol 5-O-glucuronide is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone. +71581149,"(R)-3-hydroxypalmitoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxypalmitoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxypalmitoyl-CoA." +11182781,"1-L-1,2-anhydro-myo-inositol is a conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. It derives from a (-)-conduritol B. It is an enantiomer of a 1-D-1,2-anhydro-myo-inositol." +566787,O-(15-carboxypentadecanoyl)carnitine is an O-acylcarnitine having 15-carboxypentadecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanedioic acid. +56927904,"(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a timnodonoyl bioconjugate. It is a conjugate acid of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)." +86289149,1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-). +90008792,"2,6-dimethylheptanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-CoA(4-)." +6857579,Orthoperiodate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid acid. It is an orthoperiodate ion and a monovalent inorganic anion. It is a conjugate base of an orthoperiodic acid. It is a conjugate acid of an orthoperiodate(2-). +71728422,Nonadecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a nonadecanoyl-CoA. +23724747,"Naringin chalcone is a disaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6' and a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy group at position 4' respectively. It is a member of chalcones, a member of resorcinols and a disaccharide derivative. It derives from a trans-chalcone." +24755503,Galactarate(1-) is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-). +12575964,(S)-2-hydroxyhexadecanoic acid is the S-enantiomer of 2-hydroxypalmitic acid. It is a 2-hydroxyhexadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyhexadecanoate. It is an enantiomer of a (R)-2-hydroxyhexadecanoic acid. +5320438,"Pectolinarigenin is a dimethoxyflavone that is the 6,4'-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a scutellarein." +53356711,Beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol is a tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. It is a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a D-glucitol. +153001,"9,12,13-trihydroxyoctadec-10-enoic acid is a TriHOME that is octadec-10-enoic acid in which the three hydroxy substituents are located at positions 9, 12 and 13. It has a role as a plant metabolite. It is a TriHOME and a long-chain fatty acid." +25244236,Alpha-D-mannose 6-phosphate(2-) is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-mannose 6-phosphate. +72193711,Trans-2-decenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-decenedioic acid. It is a conjugate acid of a trans-2-decenedioyl-CoA(5-). +133640,"1-hydroxymidazolam beta-D-glucuronide is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydroxymidazolam. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 1-hydroxymidazolam." +136661909,"Deoxycylindrospermopsin is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has a role as a protein synthesis inhibitor. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone and a triazaacenaphthylene. It is a tautomer of a deoxycylindrospermopsin zwitterion." +135398556,"10-formyltetrahydrofolic acid is a form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 10-formyltetrahydrofolate(2-)." +68158,"4-methylpent-3-enoic acid is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid." +11158353,"Fluopyram is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide." +7075028,"Dehydroabietate is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid." +102571802,"Prostaglandin H1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It derives from a prostaglandin G1(1-). It is a conjugate base of a prostaglandin H1." +71774137,Alpha-L-Fucp-(1->3)-alpha-D-Glcp is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose. +443651,"Petunidin 3-O-beta-D-glucoside is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue It has a role as a metabolite and an antioxidant. It is an anthocyanin cation, a beta-D-glucoside and an aromatic ether. It derives from a petunidin." +135509759,Red chlorophyll catabolite is a member of biladienes. It derives from a biladiene-ab. It is a conjugate acid of a red chlorophyll catabolite(2-). +72193737,"5'-CUUIGCm(1)IUGCGp-3' is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, three cytidine, three guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphono group at the 3'-terminus." +56927674,"Sodium stibogluconate is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent." +38348319,Oroxylin A 7-O-beta-D-glucuronate is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide. +138911133,"Quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1 It is a conjugate base of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]." +15530,"Ioxynil is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol." +25246035,L-canaline zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. It derives from a L-homoserine zwitterion. It is a tautomer of a L-canaline. +72193829,"(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA." +86583475,"3-methylpalmitoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid, It is a methyl-branched fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 3-methylpalmitoyl-CoA(4-)." +24892746,"DTDP-4-amino-4,6-dideoxy-alpha-D-galactose is a dTDP-4-amino-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-)." +71668312,"1-myristoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively; major species at pH 7.3. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 32:1(1-)." +25246091,All-trans-tridecaprenyl diphosphate(3-) is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate. +5280360,"Prostaglandin E2 is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has a role as an oxytocic, a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin E2(1-)." +454092,N-undecanoylglycine is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid. +70678798,"Oceanalin A is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It derives from a beta-D-galactose." +13548104,(6S)-6-methyloctan-1-ol is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol. +72196309,"Isavuconazonium sulfate is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is an azaheterocycle sulfate salt, a triazole antifungal drug and a conazole antifungal drug. It contains an isavuconazonium." +11966114,"4,8,12-trimethyltridecanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a 4,8,12-trimethyltridecanoyl-CoA(4-)." +69620814,Sambubiose is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose. +5982226,"C3-indocyanine cation is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion." +2733505,N(6)-acetimidoyl-L-lysine dihydrochloride is a hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(6)-acetimidoyl-L-lysinium(2+). +23657871,"7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups. It derives from a hydride of a fluoranthene." +54691350,"Descarbamoylnovobiocin is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin, a hexoside and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-)." +122391287,"13(R)-HPODE(1-) is a 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is a conjugate base of a (13R)-HPODE. It is an enantiomer of a 13(S)-HPODE(1-)." +44561,"Trisodium phosphonoformate is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is an organic sodium salt and a one-carbon compound. It contains a phosphonatoformate." +28647,"Didesethylflurazepam is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a primary amino compound." +70678926,"N,N-diacetyllegionaminate is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid." +51041097,"11alpha-hydroxyasiatic acid is a pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an asiatic acid. It derives from a hydride of an ursane." +3593277,"2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 2-oxobutanoic acid." +91528,"3,4-dihydroxyphenylethyleneglycol is a tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has a role as a metabolite and a mouse metabolite. It is a member of catechols and a tetrol." +5280535,"Trans-p-coumaryl alcohol is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has a role as a monolignol. It is a phenylpropanoid, a member of phenols and a 4-hydroxycinnamyl alcohol. It derives from an (E)-cinnamyl alcohol." +86289417,"Sodium[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone] is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone." +443199,"4-CDP-2-C-methyl-D-erythritol is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-)." +444514,Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of three N-acetyl-beta-D-glucosamine residues linked (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. +21725522,"3-acetyl-11-methoxy-1-tigloylazadirachtinin is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid." +19161,"Bumadizone is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It derives from a malonic acid. It is a conjugate acid of a bumadizone(1-)." +90659818,"QSPSYPDREYSDEDRQIKQMLHQECPRL-NH2 is a synthetic 28-amino acid polypeptide consisting of glutaminyl, seryl, prolyl, seryl, tyrosyl, prolyl, alpha-aspartyl, arginyl, alpha-glutamyl, tyrosyl, seryl, alpha-aspartyl, alpha-glutamyl, alpha-aspartyl, arginyl, glutaminyl, isoleucyl, lysyl, glutaminyl, methionyl, leucyl, histidyl, glutaminyl, alpha-glutamyl, cysteinyl, prolyl, arginyl and leucinamide residues joined in sequence. A synthetic version of the peptide epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a polypeptide and a peptidyl amide." +122391325,"S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione." +1566596,"N,N-bis(2-methoxyethyl)-2-(4-methylphenyl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a bis(2-methoxyethyl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of toluenes, a diether and a tertiary amino compound." +7015693,L-seryl-L-tyrosine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide. +86289945,4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl)phenol. +5281078,"Mycophenolate mofetil is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It derives from a mycophenolic acid and a 2-(morpholin-4-yl)ethanol." +439647,N-tosyl-L-phenylalanyl chloromethyl ketone is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group. +92930,4-nitrophenyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol. +439476,"6-hydroxypseudooxynicotine is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+)." +134812694,4-(N-acetyl-beta-D-glucosaminyl)-D-ribitol 1-phosphate is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is an amino disaccharide and a disaccharide phosphate. +5363269,Ethyl oleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It derives from an oleic acid. +6438639,"1,2-dioleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-)." +5747698,"Polyketomycin is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a carbopolycyclic compound, a glycoside, a member of pyrans, a carbohydrate-containing antibiotic, a member of phenols, an enol, a benzoate ester, a member of p-quinones and a tertiary alpha-hydroxy ketone. It derives from a 3,6-dimethylsalicylic acid." +90659837,6-O-sulfonato-D-glucosamine is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is a conjugate base of a 6-O-sulfo-D-glucosamine. +11954209,Flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside] is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyflavanone. +6971047,L-proline zwitterion is the zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a L-proline. +53479639,"1-(11Z)-octadecenoyl-2-(13Z,16Z)-docosadienoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has a role as a metabolite." +21319,"Flucloxacillin is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-)." +71668397,1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is an organic molecular entity and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol. +86289193,"(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid." +118796880,"14-oxo-DoHE(1-) is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxodocosahexaenoate. It is a conjugate base of a 14-oxo-DoHE." +643975,"FAD is a flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a prosthetic group and a cofactor. It is a conjugate acid of a FAD(3-)." +40469185,"Hederagenin(1-) is a monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hederagenin." +442070,"Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane." +10068193,"LM-1685 is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester." +16398538,"Prunetin 4'-O-glucoside is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin." +460,"Guaiacol is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It derives from a catechol." +20345508,"1,1,1-propanetricarboxylic acid is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate." +5282193,"Proglumetacin dimaleate is a maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a proglumetacin." +54478488,"D-glucosyl salicylate is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid." +44581450,"15-hydroxy-tetracosa-6,9,12,16,18-pentaenoic acid is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is an oxylipin, a secondary alcohol, a long-chain fatty acid and a polyunsaturated fatty acid." +137333834,Vanilloyl-CoA is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis. +45272659,"(S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone." +14104340,2-(E)-O-feruloyl-D-galactaric acid is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. It derives from a galactaric acid. It is a conjugate acid of a 2-(E)-O-feruloyl-D-galactarate(2-). +247020,"21-hydroxypregnenolone is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a hydroxypregnenolone, a 21-hydroxy steroid and a primary alpha-hydroxy ketone." +6436043,"All-trans-3,4-didehydroretinol is a retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a retinoid and a vitamin A. It derives from an all-trans-retinol." +27872,"Erythrosin B is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has a role as a fluorescent dye. It contains an erythrosin(2-)." +135460966,Guanosine 2'-monophosphate is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-). +27503,Disodium cromoglycate is an organic sodium salt that is the disodium salt of cromoglycic acid. It has a role as an anti-asthmatic drug and a drug allergen. It contains a cromoglycate(2-). +102515501,17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP. +16738682,UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-). +9546802,"1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion." +25108320,"Androst-5-ene-3beta,7alpha,17beta-triol is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid." +4806,"Phthalylsulfathiazole is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonamide antibiotic. It derives from a phthalic acid." +56927792,"Mycinamicin III(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group." +5364508,Ethyl (13Z)-docosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid. +64715,"Mevastatin is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide." +91852439,"Beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyransoyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc and a beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc." +24820764,"(R)-fenpropimorph is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is an enantiomer of a (S)-fenpropimorph." +101095267,"1-octanoyl-2-tetradecanoyl-3-hexadecanoyl-sn-glycerol is a triacylglycerol 38:0 in which the acyl groups at positions 1, 2 and 3 are specified as octanoyl, tetradecanoyl and hexadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 38:0 and a triacyl-sn-glycerol." +21677760,"Oxycodone(1+) is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone." +443758,"(+)-epitaxifolin is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin." +10130697,NDSB 221 is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. +54714352,Cis-2-coumarate is a 2-coumarate that is the conjugate base of cis-2-coumaric acid. It is a conjugate base of a cis-2-coumaric acid. +54174580,"Myricetin-3-O-arabinofuranoside is a glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of myricetin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a pentahydroxyflavone and an arabinoside. It derives from a myricetin." +122391225,"(3Z,6E)-3,6-bis(methoxyimino)hexane-1,2,4,5-tetrol is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol." +25087156,"Antimony-121 atom is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is an antimony(0) and an antimony atom." +97536,S-hexylglutathione is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9). +206530,"Esoxybutynin is a 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has a role as a muscarinic antagonist, a local anaesthetic and a calcium channel blocker. It is an enantiomer of a (R)-oxybutynin." +91634,"Azocyclotin is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is an organotin acaricide and a member of triazoles." +44230566,Tyr-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. It derives from a L-tyrosine and a L-asparagine. +3014955,3-chlorobenzoate is a chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid. It derives from a benzoate. It is a conjugate base of a 3-chlorobenzoic acid. +10315720,"NK372135B is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 3,4-dimethoxybenzylidene groups at positions 3 and 2 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of methoxybenzenes and a dinitrile." +52921823,"(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid is a very long-chain omega-6 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 14, 17, 20, 23 and 26 (the 14Z,17Z,20Z,23Z,26Z-isomer). It is a dotriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate." +53355130,"7-epi-zeaenol is a macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a metabolite and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols and a secondary alcohol." +5282451,Pitavastatin calcium is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a calcium salt and a statin (synthetic). It contains a pitavastatin(1-).